Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -0.74122 0.77118 1.4363 C -0.8173 1.30264 -0.01843 C -2.03396 0.67202 -0.67081 C -2.03432 -0.67 -0.67177 C -0.818 -1.30219 -0.02029 C -0.74166 -0.77285 1.43521 H 0.17128 1.16434 1.91962 H -0.84248 2.40943 -0.02909 H -2.80674 1.30983 -1.06892 H -2.80743 -1.30683 -1.07079 H -0.84377 -2.40895 -0.03253 H 0.17059 -1.16722 1.918 C 2.28376 -0.00085 0.37387 C 0.40703 -0.778 -0.81952 C 0.40744 0.77894 -0.81843 H 3.33182 -0.00089 0.04055 H 0.46205 -1.22899 -1.82889 H 0.46268 1.23131 -1.82717 H 2.13328 -0.00157 1.46256 O 1.65179 -1.16031 -0.19635 O 1.6524 1.15973 -0.19474 H -1.59626 1.15866 2.01635 H -1.59696 -1.16066 2.01467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 estimate D2E/DX2 ! ! R2 R(1,6) 1.544 estimate D2E/DX2 ! ! R3 R(1,7) 1.1049 estimate D2E/DX2 ! ! R4 R(1,22) 1.1035 estimate D2E/DX2 ! ! R5 R(2,3) 1.5177 estimate D2E/DX2 ! ! R6 R(2,8) 1.1071 estimate D2E/DX2 ! ! R7 R(2,15) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.342 estimate D2E/DX2 ! ! R9 R(3,9) 1.0782 estimate D2E/DX2 ! ! R10 R(4,5) 1.5177 estimate D2E/DX2 ! ! R11 R(4,10) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.5506 estimate D2E/DX2 ! ! R13 R(5,11) 1.1071 estimate D2E/DX2 ! ! R14 R(5,14) 1.5538 estimate D2E/DX2 ! ! R15 R(6,12) 1.1049 estimate D2E/DX2 ! ! R16 R(6,23) 1.1035 estimate D2E/DX2 ! ! R17 R(13,16) 1.0998 estimate D2E/DX2 ! ! R18 R(13,19) 1.099 estimate D2E/DX2 ! ! R19 R(13,20) 1.4384 estimate D2E/DX2 ! ! R20 R(13,21) 1.4384 estimate D2E/DX2 ! ! R21 R(14,15) 1.5569 estimate D2E/DX2 ! ! R22 R(14,17) 1.1069 estimate D2E/DX2 ! ! R23 R(14,20) 1.4436 estimate D2E/DX2 ! ! R24 R(15,18) 1.1069 estimate D2E/DX2 ! ! R25 R(15,21) 1.4436 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0021 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2044 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.5588 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.8778 estimate D2E/DX2 ! ! A5 A(6,1,22) 110.5659 estimate D2E/DX2 ! ! A6 A(7,1,22) 106.5614 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.4684 estimate D2E/DX2 ! ! A8 A(1,2,8) 110.6573 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.1978 estimate D2E/DX2 ! ! A10 A(3,2,8) 113.1412 estimate D2E/DX2 ! ! A11 A(3,2,15) 105.6948 estimate D2E/DX2 ! ! A12 A(8,2,15) 110.4823 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.5833 estimate D2E/DX2 ! ! A14 A(2,3,9) 119.175 estimate D2E/DX2 ! ! A15 A(4,3,9) 126.2356 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.5833 estimate D2E/DX2 ! ! A17 A(3,4,10) 126.2356 estimate D2E/DX2 ! ! A18 A(5,4,10) 119.1749 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.4676 estimate D2E/DX2 ! ! A20 A(4,5,11) 113.1412 estimate D2E/DX2 ! ! A21 A(4,5,14) 105.6951 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.6574 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.1982 estimate D2E/DX2 ! ! A24 A(11,5,14) 110.4823 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.0017 estimate D2E/DX2 ! ! A26 A(1,6,12) 110.8779 estimate D2E/DX2 ! ! A27 A(1,6,23) 110.5659 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.2046 estimate D2E/DX2 ! ! A29 A(5,6,23) 109.5587 estimate D2E/DX2 ! ! A30 A(12,6,23) 106.5616 estimate D2E/DX2 ! ! A31 A(16,13,19) 115.5121 estimate D2E/DX2 ! ! A32 A(16,13,20) 107.3685 estimate D2E/DX2 ! ! A33 A(16,13,21) 107.3686 estimate D2E/DX2 ! ! A34 A(19,13,20) 109.3916 estimate D2E/DX2 ! ! A35 A(19,13,21) 109.3916 estimate D2E/DX2 ! ! A36 A(20,13,21) 107.5085 estimate D2E/DX2 ! ! A37 A(5,14,15) 109.707 estimate D2E/DX2 ! ! A38 A(5,14,17) 111.7643 estimate D2E/DX2 ! ! A39 A(5,14,20) 111.6193 estimate D2E/DX2 ! ! A40 A(15,14,17) 114.0827 estimate D2E/DX2 ! ! A41 A(15,14,20) 105.3257 estimate D2E/DX2 ! ! A42 A(17,14,20) 104.0567 estimate D2E/DX2 ! ! A43 A(2,15,14) 109.7067 estimate D2E/DX2 ! ! A44 A(2,15,18) 111.7646 estimate D2E/DX2 ! ! A45 A(2,15,21) 111.6186 estimate D2E/DX2 ! ! A46 A(14,15,18) 114.0828 estimate D2E/DX2 ! ! A47 A(14,15,21) 105.3261 estimate D2E/DX2 ! ! A48 A(18,15,21) 104.0568 estimate D2E/DX2 ! ! A49 A(13,20,14) 109.6642 estimate D2E/DX2 ! ! A50 A(13,21,15) 109.664 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 54.6412 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 178.6246 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -59.5551 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 176.5383 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -59.4784 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 62.3419 estimate D2E/DX2 ! ! D7 D(22,1,2,3) -67.0977 estimate D2E/DX2 ! ! D8 D(22,1,2,8) 56.8857 estimate D2E/DX2 ! ! D9 D(22,1,2,15) 178.706 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0022 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 120.8992 estimate D2E/DX2 ! ! D12 D(2,1,6,23) -121.1347 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -120.8946 estimate D2E/DX2 ! ! D14 D(7,1,6,12) 0.0023 estimate D2E/DX2 ! ! D15 D(7,1,6,23) 117.9684 estimate D2E/DX2 ! ! D16 D(22,1,6,5) 121.1394 estimate D2E/DX2 ! ! D17 D(22,1,6,12) -117.9636 estimate D2E/DX2 ! ! D18 D(22,1,6,23) 0.0025 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -57.4322 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 121.7275 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -179.8908 estimate D2E/DX2 ! ! D22 D(8,2,3,9) -0.731 estimate D2E/DX2 ! ! D23 D(15,2,3,4) 59.0874 estimate D2E/DX2 ! ! D24 D(15,2,3,9) -121.7529 estimate D2E/DX2 ! ! D25 D(1,2,15,14) 59.3723 estimate D2E/DX2 ! ! D26 D(1,2,15,18) -173.0584 estimate D2E/DX2 ! ! D27 D(1,2,15,21) -56.9837 estimate D2E/DX2 ! ! D28 D(3,2,15,14) -55.9686 estimate D2E/DX2 ! ! D29 D(3,2,15,18) 71.6006 estimate D2E/DX2 ! ! D30 D(3,2,15,21) -172.3247 estimate D2E/DX2 ! ! D31 D(8,2,15,14) -178.7018 estimate D2E/DX2 ! ! D32 D(8,2,15,18) -51.1325 estimate D2E/DX2 ! ! D33 D(8,2,15,21) 64.9421 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 0.0004 estimate D2E/DX2 ! ! D35 D(2,3,4,10) 179.0902 estimate D2E/DX2 ! ! D36 D(9,3,4,5) -179.09 estimate D2E/DX2 ! ! D37 D(9,3,4,10) -0.0002 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 57.4326 estimate D2E/DX2 ! ! D39 D(3,4,5,11) 179.8907 estimate D2E/DX2 ! ! D40 D(3,4,5,14) -59.0873 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -121.7266 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 0.7315 estimate D2E/DX2 ! ! D43 D(10,4,5,14) 121.7535 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.6445 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -176.5415 estimate D2E/DX2 ! ! D46 D(4,5,6,23) 67.0942 estimate D2E/DX2 ! ! D47 D(11,5,6,1) -178.6273 estimate D2E/DX2 ! ! D48 D(11,5,6,12) 59.4756 estimate D2E/DX2 ! ! D49 D(11,5,6,23) -56.8887 estimate D2E/DX2 ! ! D50 D(14,5,6,1) 59.5521 estimate D2E/DX2 ! ! D51 D(14,5,6,12) -62.345 estimate D2E/DX2 ! ! D52 D(14,5,6,23) -178.7093 estimate D2E/DX2 ! ! D53 D(4,5,14,15) 55.9668 estimate D2E/DX2 ! ! D54 D(4,5,14,17) -71.6023 estimate D2E/DX2 ! ! D55 D(4,5,14,20) 172.323 estimate D2E/DX2 ! ! D56 D(6,5,14,15) -59.3737 estimate D2E/DX2 ! ! D57 D(6,5,14,17) 173.0573 estimate D2E/DX2 ! ! D58 D(6,5,14,20) 56.9826 estimate D2E/DX2 ! ! D59 D(11,5,14,15) 178.7001 estimate D2E/DX2 ! ! D60 D(11,5,14,17) 51.131 estimate D2E/DX2 ! ! D61 D(11,5,14,20) -64.9437 estimate D2E/DX2 ! ! D62 D(16,13,20,14) -131.0685 estimate D2E/DX2 ! ! D63 D(19,13,20,14) 102.88 estimate D2E/DX2 ! ! D64 D(21,13,20,14) -15.8138 estimate D2E/DX2 ! ! D65 D(16,13,21,15) 131.0688 estimate D2E/DX2 ! ! D66 D(19,13,21,15) -102.8797 estimate D2E/DX2 ! ! D67 D(20,13,21,15) 15.8141 estimate D2E/DX2 ! ! D68 D(5,14,15,2) 0.0013 estimate D2E/DX2 ! ! D69 D(5,14,15,18) -126.2629 estimate D2E/DX2 ! ! D70 D(5,14,15,21) 120.2623 estimate D2E/DX2 ! ! D71 D(17,14,15,2) 126.2651 estimate D2E/DX2 ! ! D72 D(17,14,15,18) 0.0009 estimate D2E/DX2 ! ! D73 D(17,14,15,21) -113.4739 estimate D2E/DX2 ! ! D74 D(20,14,15,2) -120.2606 estimate D2E/DX2 ! ! D75 D(20,14,15,18) 113.4752 estimate D2E/DX2 ! ! D76 D(20,14,15,21) 0.0005 estimate D2E/DX2 ! ! D77 D(5,14,20,13) -109.3768 estimate D2E/DX2 ! ! D78 D(15,14,20,13) 9.6169 estimate D2E/DX2 ! ! D79 D(17,14,20,13) 129.9335 estimate D2E/DX2 ! ! D80 D(2,15,21,13) 109.3755 estimate D2E/DX2 ! ! D81 D(14,15,21,13) -9.6177 estimate D2E/DX2 ! ! D82 D(18,15,21,13) -129.9346 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741217 0.771183 1.436301 2 6 0 -0.817302 1.302640 -0.018433 3 6 0 -2.033964 0.672023 -0.670814 4 6 0 -2.034320 -0.669997 -0.671773 5 6 0 -0.817996 -1.302192 -0.020286 6 6 0 -0.741662 -0.772852 1.435206 7 1 0 0.171282 1.164340 1.919616 8 1 0 -0.842483 2.409425 -0.029092 9 1 0 -2.806738 1.309832 -1.068922 10 1 0 -2.807432 -1.306826 -1.070789 11 1 0 -0.843765 -2.408947 -0.032526 12 1 0 0.170590 -1.167221 1.917999 13 6 0 2.283757 -0.000849 0.373871 14 6 0 0.407031 -0.778000 -0.819517 15 6 0 0.407436 0.778938 -0.818426 16 1 0 3.331822 -0.000891 0.040546 17 1 0 0.462051 -1.228988 -1.828891 18 1 0 0.462675 1.231313 -1.827166 19 1 0 2.133281 -0.001567 1.462559 20 8 0 1.651791 -1.160308 -0.196351 21 8 0 1.652397 1.159732 -0.194737 22 1 0 -1.596261 1.158658 2.016352 23 1 0 -1.596955 -1.160656 2.014670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550641 0.000000 3 C 2.474058 1.517743 0.000000 4 C 2.862358 2.408170 1.342020 0.000000 5 C 2.535039 2.604833 2.408171 1.517745 0.000000 6 C 1.544035 2.535045 2.862347 2.474046 1.550640 7 H 1.104907 2.180014 3.437414 3.865847 3.290239 8 H 2.200334 1.107123 2.202272 3.363979 3.711708 9 H 3.291301 2.249763 1.078179 2.161962 3.446361 10 H 3.856536 3.446358 2.161961 1.078178 2.249763 11 H 3.504454 3.711708 3.363980 2.202273 1.107123 12 H 2.195640 3.290275 3.865854 3.437409 2.180016 13 C 3.297766 3.386673 4.492977 4.492986 3.386698 14 C 2.967685 2.543578 2.843086 2.448201 1.553782 15 C 2.530466 1.553781 2.448194 2.843078 2.543583 16 H 4.374229 4.349471 5.454402 5.454409 4.349491 17 H 4.013729 3.365062 3.344410 2.807715 2.216964 18 H 3.508745 2.216967 2.807697 3.344383 3.365053 19 H 2.976671 3.549681 4.729792 4.729807 3.549717 20 O 3.481766 3.492018 4.143349 3.748846 2.480116 21 O 2.922438 2.480105 3.748835 4.143351 3.492040 22 H 1.103493 2.183543 2.765729 3.280532 3.287761 23 H 2.190616 3.287734 3.280475 2.765684 2.183542 6 7 8 9 10 6 C 0.000000 7 H 2.195639 0.000000 8 H 3.504457 2.524959 0.000000 9 H 3.856523 4.221508 2.479647 0.000000 10 H 3.291283 4.891004 4.330898 2.616659 0.000000 11 H 2.200334 4.196374 4.818373 4.330900 2.479647 12 H 1.104907 2.331562 4.196412 4.891009 4.221488 13 C 3.297815 2.865230 3.968019 5.450933 5.450947 14 C 2.530474 3.366172 3.513650 3.840515 3.267349 15 C 2.967716 2.775100 2.200871 3.267340 3.840504 16 H 4.374274 3.857160 4.820715 6.374232 6.374243 17 H 3.508748 4.456890 4.263700 4.208104 3.357126 18 H 4.013748 3.758693 2.514847 3.357106 4.208070 19 H 2.976731 2.327591 4.110119 5.703679 5.703700 20 O 2.922451 3.474653 4.358024 5.171214 4.546513 21 O 3.481826 2.581513 2.795281 4.546495 5.171214 22 H 2.190617 1.770197 2.513253 3.317683 4.132310 23 H 1.103493 2.922551 4.182304 4.132242 3.317631 11 12 13 14 15 11 H 0.000000 12 H 2.524945 0.000000 13 C 3.968059 2.865350 0.000000 14 C 2.200871 2.775138 2.355895 0.000000 15 C 3.513652 3.366252 2.355891 1.556938 0.000000 16 H 4.820747 3.857271 1.099794 3.146110 3.146109 17 H 2.514833 3.758716 3.111125 1.106912 2.248508 18 H 4.263685 4.456965 3.111129 2.248509 1.106911 19 H 4.110178 2.327731 1.099038 2.964904 2.964898 20 O 2.795306 2.581565 1.438360 1.443580 2.386644 21 O 4.358051 3.474783 1.438360 2.386649 1.443579 22 H 4.182339 2.922524 4.369982 3.975673 3.492128 23 H 2.513272 1.770199 4.370046 3.492134 3.975681 16 17 18 19 20 16 H 0.000000 17 H 3.638489 0.000000 18 H 3.638500 2.460302 0.000000 19 H 1.859737 3.890143 3.890142 0.000000 20 O 2.054963 2.021234 3.129442 2.080023 0.000000 21 O 2.054963 3.129435 2.021234 2.080023 2.320041 22 H 5.434553 4.972263 4.360863 3.944907 4.563277 23 H 5.434617 4.360864 4.972253 3.944994 3.929754 21 22 23 21 O 0.000000 22 H 3.929719 0.000000 23 H 4.563329 2.319315 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698276 0.771982 1.424743 2 6 0 -0.795478 1.302421 -0.029104 3 6 0 -2.021258 0.671047 -0.663435 4 6 0 -2.021275 -0.670973 -0.663472 5 6 0 -0.795513 -1.302412 -0.029168 6 6 0 -0.698330 -0.772053 1.424710 7 1 0 0.220997 1.165702 1.894576 8 1 0 -0.821101 2.409192 -0.040155 9 1 0 -2.799863 1.308387 -1.050790 10 1 0 -2.799895 -1.308272 -1.050859 11 1 0 -0.821165 -2.409182 -0.040279 12 1 0 0.220896 -1.165860 1.894562 13 6 0 2.311261 -0.000013 0.319314 14 6 0 0.417719 -0.778459 -0.846346 15 6 0 0.417730 0.778479 -0.846324 16 1 0 3.354408 -0.000019 -0.029095 17 1 0 0.458291 -1.230126 -1.856100 18 1 0 0.458293 1.230176 -1.856065 19 1 0 2.176505 -0.000022 1.410060 20 8 0 1.671440 -1.160024 -0.240940 21 8 0 1.671458 1.160017 -0.240920 22 1 0 -1.544965 1.159639 2.016804 23 1 0 -1.545073 -1.159676 2.016716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962789 1.1828662 1.0793768 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0516493290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113641873990 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9970 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16176 -1.10550 -1.04697 -0.96999 -0.95951 Alpha occ. eigenvalues -- -0.95033 -0.85908 -0.80714 -0.77380 -0.76141 Alpha occ. eigenvalues -- -0.66534 -0.64783 -0.63558 -0.61509 -0.56527 Alpha occ. eigenvalues -- -0.56337 -0.55806 -0.51788 -0.51755 -0.50263 Alpha occ. eigenvalues -- -0.49243 -0.48750 -0.47109 -0.46915 -0.43622 Alpha occ. eigenvalues -- -0.41410 -0.41341 -0.38109 -0.38038 -0.35596 Alpha virt. eigenvalues -- 0.02845 0.05959 0.08028 0.11063 0.12189 Alpha virt. eigenvalues -- 0.12552 0.13424 0.13943 0.14508 0.14724 Alpha virt. eigenvalues -- 0.15449 0.16602 0.17480 0.18653 0.19272 Alpha virt. eigenvalues -- 0.19567 0.20230 0.20272 0.20507 0.20916 Alpha virt. eigenvalues -- 0.22157 0.22279 0.22346 0.22465 0.23412 Alpha virt. eigenvalues -- 0.23479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121443 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172668 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172669 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256302 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853428 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853428 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858603 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.768825 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.896686 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.896687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869298 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862940 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862939 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.887795 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.488489 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.488488 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866357 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866357 Mulliken charges: 1 1 C -0.256303 2 C -0.121443 3 C -0.172668 4 C -0.172669 5 C -0.121443 6 C -0.256302 7 H 0.141397 8 H 0.139876 9 H 0.146572 10 H 0.146572 11 H 0.139875 12 H 0.141397 13 C 0.231175 14 C 0.103314 15 C 0.103313 16 H 0.130702 17 H 0.137060 18 H 0.137061 19 H 0.112205 20 O -0.488489 21 O -0.488488 22 H 0.133643 23 H 0.133643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018738 2 C 0.018433 3 C -0.026096 4 C -0.026097 5 C 0.018432 6 C 0.018739 13 C 0.474082 14 C 0.240374 15 C 0.240373 20 O -0.488489 21 O -0.488488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5553 Y= 0.0000 Z= 0.3428 Tot= 1.5927 N-N= 3.890516493290D+02 E-N=-7.016637215964D+02 KE=-3.769606643666D+01 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 0.000029016 0.000002694 -0.000020011 2 6 0.000051513 -0.000001744 -0.000025655 3 6 -0.000025120 0.000001522 0.000114563 4 6 -0.000024281 -0.000001704 0.000114658 5 6 0.000051681 0.000002084 -0.000025570 6 6 0.000030759 -0.000002024 -0.000020633 7 1 -0.000001050 0.000001783 0.000002488 8 1 0.000005363 0.000000020 -0.000003050 9 1 -0.000007216 -0.000000431 0.000021231 10 1 -0.000007606 0.000000028 0.000020884 11 1 0.000005386 0.000000001 -0.000003098 12 1 -0.000000948 -0.000001576 0.000002273 13 6 -0.000294176 -0.000000416 0.000344255 14 6 0.000020675 -0.000002858 -0.000075283 15 6 0.000020244 0.000003280 -0.000074538 16 1 -0.000009034 -0.000000088 0.000090689 17 1 -0.000000834 -0.000001119 -0.000005716 18 1 -0.000000798 0.000001293 -0.000005956 19 1 -0.000088661 -0.000000057 0.000017336 20 8 0.000122042 0.000055386 -0.000229157 21 8 0.000122907 -0.000055913 -0.000229653 22 1 -0.000000011 -0.000000965 -0.000005074 23 1 0.000000149 0.000000804 -0.000004982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344255 RMS 0.000077369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190449 RMS 0.000063749 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00608 0.01171 0.01235 0.01616 Eigenvalues --- 0.01886 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04340 0.04372 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07139 Eigenvalues --- 0.07700 0.07744 0.07849 0.07849 0.08415 Eigenvalues --- 0.08422 0.08740 0.09523 0.10095 0.10414 Eigenvalues --- 0.11553 0.12003 0.12054 0.15987 0.15998 Eigenvalues --- 0.16285 0.18942 0.20825 0.23769 0.24150 Eigenvalues --- 0.25459 0.25791 0.27150 0.27720 0.27810 Eigenvalues --- 0.29937 0.32907 0.32907 0.32929 0.32929 Eigenvalues --- 0.33145 0.33145 0.33299 0.33299 0.33705 Eigenvalues --- 0.33789 0.36215 0.36215 0.36249 0.36301 Eigenvalues --- 0.39180 0.39456 0.50953 RFO step: Lambda=-2.24528824D-05 EMin= 3.62378381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00598191 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93029 -0.00003 0.00000 -0.00001 -0.00001 2.93027 R2 2.91780 -0.00003 0.00000 0.00019 0.00019 2.91799 R3 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R4 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 R5 2.86812 -0.00001 0.00000 -0.00016 -0.00016 2.86796 R6 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 R7 2.93622 0.00000 0.00000 -0.00001 -0.00001 2.93621 R8 2.53605 0.00005 0.00000 -0.00006 -0.00006 2.53599 R9 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R10 2.86812 -0.00001 0.00000 -0.00016 -0.00016 2.86796 R11 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R12 2.93029 -0.00003 0.00000 -0.00001 -0.00001 2.93028 R13 2.09216 0.00000 0.00000 0.00000 0.00000 2.09216 R14 2.93622 -0.00001 0.00000 -0.00002 -0.00002 2.93620 R15 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R16 2.08530 0.00000 0.00000 -0.00001 -0.00001 2.08529 R17 2.07831 -0.00004 0.00000 -0.00011 -0.00011 2.07820 R18 2.07688 0.00003 0.00000 0.00009 0.00009 2.07697 R19 2.71811 0.00002 0.00000 -0.00024 -0.00024 2.71786 R20 2.71811 0.00002 0.00000 -0.00024 -0.00024 2.71787 R21 2.94219 -0.00009 0.00000 0.00021 0.00021 2.94240 R22 2.09176 0.00001 0.00000 0.00002 0.00002 2.09178 R23 2.72797 -0.00008 0.00000 -0.00012 -0.00012 2.72785 R24 2.09176 0.00001 0.00000 0.00002 0.00002 2.09178 R25 2.72797 -0.00008 0.00000 -0.00012 -0.00012 2.72785 A1 1.91990 0.00001 0.00000 -0.00002 -0.00002 1.91988 A2 1.90598 0.00000 0.00000 0.00004 0.00004 1.90602 A3 1.91216 -0.00001 0.00000 -0.00005 -0.00005 1.91211 A4 1.93518 -0.00001 0.00000 0.00005 0.00005 1.93523 A5 1.92974 0.00000 0.00000 -0.00002 -0.00002 1.92972 A6 1.85985 0.00000 0.00000 0.00001 0.00001 1.85985 A7 1.87568 -0.00005 0.00000 -0.00055 -0.00055 1.87513 A8 1.93133 0.00001 0.00000 -0.00001 -0.00001 1.93132 A9 1.90586 -0.00009 0.00000 -0.00084 -0.00084 1.90502 A10 1.97469 0.00001 0.00000 0.00007 0.00007 1.97476 A11 1.84472 0.00010 0.00000 0.00135 0.00135 1.84607 A12 1.92828 0.00001 0.00000 -0.00002 -0.00002 1.92826 A13 1.99986 0.00000 0.00000 0.00005 0.00005 1.99991 A14 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07995 A15 2.20323 0.00000 0.00000 -0.00002 -0.00002 2.20321 A16 1.99986 0.00000 0.00000 0.00005 0.00005 1.99991 A17 2.20323 0.00000 0.00000 -0.00002 -0.00002 2.20321 A18 2.08000 0.00000 0.00000 -0.00004 -0.00004 2.07995 A19 1.87566 -0.00005 0.00000 -0.00054 -0.00054 1.87513 A20 1.97469 0.00001 0.00000 0.00007 0.00007 1.97476 A21 1.84473 0.00010 0.00000 0.00135 0.00135 1.84608 A22 1.93134 0.00001 0.00000 -0.00001 -0.00001 1.93133 A23 1.90587 -0.00009 0.00000 -0.00085 -0.00085 1.90502 A24 1.92828 0.00001 0.00000 -0.00003 -0.00003 1.92825 A25 1.91989 0.00001 0.00000 -0.00001 -0.00001 1.91988 A26 1.93518 -0.00001 0.00000 0.00005 0.00005 1.93523 A27 1.92974 0.00000 0.00000 -0.00002 -0.00002 1.92971 A28 1.90598 0.00000 0.00000 0.00004 0.00004 1.90603 A29 1.91216 -0.00001 0.00000 -0.00006 -0.00006 1.91210 A30 1.85985 0.00000 0.00000 0.00001 0.00001 1.85986 A31 2.01607 0.00000 0.00000 0.00017 0.00017 2.01624 A32 1.87393 -0.00005 0.00000 -0.00027 -0.00026 1.87367 A33 1.87393 -0.00005 0.00000 -0.00027 -0.00026 1.87367 A34 1.90924 0.00002 0.00000 0.00069 0.00069 1.90994 A35 1.90924 0.00002 0.00000 0.00069 0.00070 1.90994 A36 1.87638 0.00005 0.00000 -0.00116 -0.00118 1.87519 A37 1.91475 0.00002 0.00000 -0.00002 -0.00002 1.91472 A38 1.95065 0.00009 0.00000 0.00127 0.00126 1.95192 A39 1.94812 -0.00019 0.00000 -0.00241 -0.00241 1.94572 A40 1.99112 -0.00007 0.00000 0.00046 0.00046 1.99158 A41 1.83828 0.00005 0.00000 -0.00045 -0.00046 1.83782 A42 1.81613 0.00009 0.00000 0.00095 0.00095 1.81708 A43 1.91474 0.00002 0.00000 -0.00002 -0.00002 1.91472 A44 1.95066 0.00009 0.00000 0.00126 0.00126 1.95192 A45 1.94811 -0.00019 0.00000 -0.00240 -0.00239 1.94572 A46 1.99112 -0.00007 0.00000 0.00046 0.00046 1.99158 A47 1.83829 0.00005 0.00000 -0.00046 -0.00047 1.83782 A48 1.81613 0.00009 0.00000 0.00095 0.00095 1.81708 A49 1.91400 -0.00010 0.00000 -0.00102 -0.00105 1.91295 A50 1.91400 -0.00010 0.00000 -0.00102 -0.00104 1.91295 D1 0.95367 0.00003 0.00000 0.00034 0.00034 0.95401 D2 3.11759 0.00001 0.00000 0.00005 0.00005 3.11764 D3 -1.03943 -0.00002 0.00000 -0.00054 -0.00054 -1.03997 D4 3.08117 0.00003 0.00000 0.00041 0.00041 3.08158 D5 -1.03809 0.00001 0.00000 0.00013 0.00013 -1.03797 D6 1.08807 -0.00002 0.00000 -0.00047 -0.00047 1.08760 D7 -1.17108 0.00002 0.00000 0.00041 0.00041 -1.17066 D8 0.99284 0.00001 0.00000 0.00013 0.00013 0.99297 D9 3.11901 -0.00003 0.00000 -0.00046 -0.00046 3.11854 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 2.11009 0.00000 0.00000 0.00004 0.00004 2.11012 D12 -2.11420 0.00000 0.00000 0.00006 0.00006 -2.11414 D13 -2.11001 0.00000 0.00000 -0.00011 -0.00011 -2.11012 D14 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D15 2.05894 0.00000 0.00000 -0.00001 -0.00001 2.05892 D16 2.11428 0.00000 0.00000 -0.00013 -0.00013 2.11415 D17 -2.05885 0.00000 0.00000 -0.00006 -0.00006 -2.05891 D18 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D19 -1.00238 -0.00002 0.00000 -0.00039 -0.00039 -1.00277 D20 2.12455 0.00000 0.00000 -0.00104 -0.00104 2.12350 D21 -3.13969 -0.00001 0.00000 -0.00004 -0.00004 -3.13972 D22 -0.01276 0.00001 0.00000 -0.00069 -0.00069 -0.01345 D23 1.03127 -0.00009 0.00000 -0.00095 -0.00095 1.03032 D24 -2.12499 -0.00007 0.00000 -0.00160 -0.00160 -2.12659 D25 1.03624 0.00002 0.00000 0.00058 0.00058 1.03682 D26 -3.02044 0.00002 0.00000 0.00212 0.00212 -3.01832 D27 -0.99455 0.00007 0.00000 0.00258 0.00258 -0.99197 D28 -0.97684 0.00007 0.00000 0.00091 0.00091 -0.97593 D29 1.24967 0.00007 0.00000 0.00246 0.00246 1.25213 D30 -3.00763 0.00012 0.00000 0.00292 0.00292 -3.00471 D31 -3.11893 -0.00001 0.00000 0.00000 -0.00001 -3.11894 D32 -0.89243 -0.00001 0.00000 0.00154 0.00154 -0.89089 D33 1.13345 0.00004 0.00000 0.00200 0.00200 1.13546 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D35 3.12571 0.00002 0.00000 -0.00070 -0.00070 3.12501 D36 -3.12571 -0.00002 0.00000 0.00069 0.00069 -3.12502 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00239 0.00002 0.00000 0.00039 0.00039 1.00278 D39 3.13968 0.00001 0.00000 0.00005 0.00005 3.13973 D40 -1.03127 0.00009 0.00000 0.00096 0.00096 -1.03031 D41 -2.12453 0.00000 0.00000 0.00103 0.00103 -2.12350 D42 0.01277 -0.00001 0.00000 0.00068 0.00068 0.01345 D43 2.12500 0.00007 0.00000 0.00159 0.00159 2.12659 D44 -0.95373 -0.00003 0.00000 -0.00028 -0.00028 -0.95401 D45 -3.08123 -0.00003 0.00000 -0.00035 -0.00035 -3.08159 D46 1.17101 -0.00002 0.00000 -0.00036 -0.00035 1.17066 D47 -3.11764 -0.00001 0.00000 0.00000 0.00000 -3.11764 D48 1.03805 -0.00001 0.00000 -0.00008 -0.00008 1.03797 D49 -0.99290 -0.00001 0.00000 -0.00008 -0.00008 -0.99298 D50 1.03938 0.00002 0.00000 0.00059 0.00059 1.03997 D51 -1.08812 0.00002 0.00000 0.00052 0.00052 -1.08761 D52 -3.11907 0.00003 0.00000 0.00052 0.00052 -3.11855 D53 0.97680 -0.00007 0.00000 -0.00088 -0.00088 0.97593 D54 -1.24970 -0.00007 0.00000 -0.00243 -0.00243 -1.25213 D55 3.00760 -0.00011 0.00000 -0.00288 -0.00289 3.00472 D56 -1.03627 -0.00002 0.00000 -0.00055 -0.00055 -1.03681 D57 3.02042 -0.00002 0.00000 -0.00210 -0.00210 3.01832 D58 0.99453 -0.00007 0.00000 -0.00255 -0.00256 0.99198 D59 3.11890 0.00001 0.00000 0.00004 0.00004 3.11894 D60 0.89240 0.00001 0.00000 -0.00151 -0.00151 0.89089 D61 -1.13348 -0.00004 0.00000 -0.00197 -0.00197 -1.13545 D62 -2.28758 -0.00013 0.00000 -0.01180 -0.01180 -2.29938 D63 1.79559 -0.00011 0.00000 -0.01228 -0.01228 1.78331 D64 -0.27600 -0.00018 0.00000 -0.01282 -0.01282 -0.28882 D65 2.28758 0.00013 0.00000 0.01180 0.01179 2.29937 D66 -1.79559 0.00011 0.00000 0.01228 0.01228 -1.78331 D67 0.27601 0.00018 0.00000 0.01282 0.01281 0.28882 D68 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D69 -2.20370 -0.00009 0.00000 -0.00205 -0.00205 -2.20576 D70 2.09897 -0.00019 0.00000 -0.00314 -0.00314 2.09584 D71 2.20374 0.00009 0.00000 0.00201 0.00201 2.20575 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 -1.98049 -0.00010 0.00000 -0.00110 -0.00110 -1.98159 D74 -2.09894 0.00019 0.00000 0.00310 0.00310 -2.09584 D75 1.98052 0.00010 0.00000 0.00108 0.00107 1.98159 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -1.90899 0.00016 0.00000 0.00937 0.00937 -1.89961 D78 0.16785 0.00011 0.00000 0.00779 0.00779 0.17563 D79 2.26777 0.00009 0.00000 0.00855 0.00855 2.27631 D80 1.90896 -0.00016 0.00000 -0.00935 -0.00935 1.89962 D81 -0.16786 -0.00011 0.00000 -0.00777 -0.00777 -0.17563 D82 -2.26779 -0.00009 0.00000 -0.00853 -0.00852 -2.27631 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.042648 0.001800 NO RMS Displacement 0.005986 0.001200 NO Predicted change in Energy=-1.122541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735714 0.771245 1.433904 2 6 0 -0.816005 1.302669 -0.020610 3 6 0 -2.034895 0.672004 -0.668578 4 6 0 -2.035250 -0.669982 -0.669527 5 6 0 -0.816690 -1.302208 -0.022459 6 6 0 -0.736120 -0.772891 1.432808 7 1 0 0.178113 1.164475 1.914645 8 1 0 -0.841193 2.409454 -0.031209 9 1 0 -2.809378 1.309788 -1.063380 10 1 0 -2.810069 -1.306797 -1.065232 11 1 0 -0.842460 -2.408964 -0.034631 12 1 0 0.177498 -1.167282 1.912996 13 6 0 2.275396 -0.000876 0.380210 14 6 0 0.406863 -0.778049 -0.823945 15 6 0 0.407276 0.779001 -0.822839 16 1 0 3.327613 -0.000927 0.060431 17 1 0 0.462061 -1.229500 -1.833113 18 1 0 0.462715 1.231855 -1.831363 19 1 0 2.110713 -0.001607 1.466887 20 8 0 1.650924 -1.159712 -0.199137 21 8 0 1.651538 1.159115 -0.197487 22 1 0 -1.589153 1.158672 2.016338 23 1 0 -1.589766 -1.160693 2.014688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550634 0.000000 3 C 2.473489 1.517660 0.000000 4 C 2.861879 2.408112 1.341987 0.000000 5 C 2.535105 2.604878 2.408113 1.517661 0.000000 6 C 1.544136 2.535104 2.861881 2.473488 1.550635 7 H 1.104909 2.180042 3.437001 3.865508 3.290369 8 H 2.200321 1.107123 2.202248 3.363949 3.711754 9 H 3.290370 2.249657 1.078175 2.161917 3.446280 10 H 3.855760 3.446279 2.161917 1.078174 2.249657 11 H 3.504528 3.711754 3.363950 2.202249 1.107122 12 H 2.195763 3.290370 3.865512 3.437002 2.180046 13 C 3.282259 3.378853 4.486795 4.486794 3.378846 14 C 2.967100 2.543648 2.844113 2.449376 1.553772 15 C 2.529698 1.553775 2.449377 2.844115 2.543646 16 H 4.358132 4.344595 5.453512 5.453511 4.344589 17 H 4.013856 3.366081 3.347633 2.811326 2.217872 18 H 3.508613 2.217875 2.811327 3.347638 3.366079 19 H 2.949667 3.532628 4.711690 4.711687 3.532619 20 O 3.477278 3.490119 4.142562 3.748197 2.478031 21 O 2.917336 2.478036 3.748199 4.142563 3.490114 22 H 1.103488 2.183494 2.764833 3.279763 3.287753 23 H 2.190684 3.287749 3.279761 2.764826 2.183492 6 7 8 9 10 6 C 0.000000 7 H 2.195762 0.000000 8 H 3.504527 2.524938 0.000000 9 H 3.855763 4.220765 2.479596 0.000000 10 H 3.290369 4.890407 4.330843 2.616586 0.000000 11 H 2.200323 4.196511 4.818420 4.330844 2.479596 12 H 1.104908 2.331757 4.196511 4.890411 4.220766 13 C 3.282254 2.848004 3.961323 5.445798 5.445795 14 C 2.529698 3.365354 3.513724 3.841953 3.269013 15 C 2.967097 2.773973 2.200848 3.269015 3.841955 16 H 4.358127 3.836095 4.816356 6.375233 6.375230 17 H 3.508613 4.456168 4.264659 4.212218 3.361911 18 H 4.013854 3.757408 2.515446 3.361914 4.212224 19 H 2.949660 2.301124 4.095272 5.685886 5.685880 20 O 2.917337 3.469740 4.356351 5.171039 4.546670 21 O 3.477271 2.575288 2.793690 4.546674 5.171039 22 H 2.190686 1.770199 2.513235 3.316090 4.131010 23 H 1.103488 2.922637 4.182345 4.131008 3.316081 11 12 13 14 15 11 H 0.000000 12 H 2.524943 0.000000 13 C 3.961313 2.848001 0.000000 14 C 2.200843 2.773979 2.354868 0.000000 15 C 3.513720 3.365353 2.354868 1.557050 0.000000 16 H 4.816346 3.836093 1.099737 3.149098 3.149099 17 H 2.515441 3.757416 3.113921 1.106921 2.248940 18 H 4.264656 4.456168 3.113919 2.248939 1.106920 19 H 4.095259 2.301115 1.099084 2.958695 2.958697 20 O 2.793681 2.575296 1.438232 1.443516 2.386267 21 O 4.356344 3.469734 1.438232 2.386267 1.443516 22 H 4.182349 2.922635 4.353872 3.975195 3.491533 23 H 2.513236 1.770200 4.353868 3.491530 3.975191 16 17 18 19 20 16 H 0.000000 17 H 3.647779 0.000000 18 H 3.647777 2.461356 0.000000 19 H 1.859830 3.887901 3.887901 0.000000 20 O 2.054616 2.021915 3.129791 2.080445 0.000000 21 O 2.054616 3.129794 2.021915 2.080446 2.318828 22 H 5.417087 4.972837 4.361229 3.916267 4.558655 23 H 5.417084 4.361226 4.972833 3.916262 3.924678 21 22 23 21 O 0.000000 22 H 3.924678 0.000000 23 H 4.558648 2.319365 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691053 0.772074 1.424028 2 6 0 -0.794296 1.302439 -0.029424 3 6 0 -2.023024 0.670988 -0.657746 4 6 0 -2.023022 -0.670999 -0.657738 5 6 0 -0.794288 -1.302440 -0.029414 6 6 0 -0.691048 -0.772062 1.424034 7 1 0 0.230093 1.165889 1.890098 8 1 0 -0.819953 2.409209 -0.040412 9 1 0 -2.803781 1.308283 -1.040804 10 1 0 -2.803776 -1.308302 -1.040789 11 1 0 -0.819938 -2.409210 -0.040396 12 1 0 0.230099 -1.165868 1.890112 13 6 0 2.303373 0.000002 0.323782 14 6 0 0.416399 -0.778527 -0.850366 15 6 0 0.416397 0.778523 -0.850370 16 1 0 3.350445 0.000002 -0.012462 17 1 0 0.455885 -1.230683 -1.859954 18 1 0 0.455886 1.230673 -1.859961 19 1 0 2.155755 0.000002 1.412908 20 8 0 1.670212 -1.159413 -0.244878 21 8 0 1.670209 1.159415 -0.244881 22 1 0 -1.535358 1.159689 2.019502 23 1 0 -1.535355 -1.159676 2.019507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964743 1.1851773 1.0814145 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1813477701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000823 -0.000005 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113655776649 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9970 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 -0.000069421 -0.000025106 0.000077775 2 6 -0.000100322 -0.000019988 -0.000088416 3 6 0.000005081 0.000049064 0.000059590 4 6 0.000005708 -0.000049337 0.000058927 5 6 -0.000101761 0.000020006 -0.000087371 6 6 -0.000070225 0.000025023 0.000077606 7 1 -0.000034536 0.000031859 0.000039273 8 1 0.000002083 -0.000001565 -0.000019018 9 1 -0.000002733 0.000000916 -0.000003590 10 1 -0.000002914 -0.000000991 -0.000003604 11 1 0.000001832 0.000001428 -0.000018692 12 1 -0.000034558 -0.000032001 0.000038961 13 6 0.000089990 -0.000000078 0.000285029 14 6 -0.000144917 -0.000069482 0.000003891 15 6 -0.000145698 0.000070115 0.000004582 16 1 0.000006766 -0.000000014 0.000088326 17 1 0.000023347 0.000013192 0.000108558 18 1 0.000023253 -0.000013107 0.000108436 19 1 -0.000035131 0.000000096 0.000028354 20 8 0.000293876 -0.000024595 -0.000382964 21 8 0.000293636 0.000024727 -0.000382731 22 1 -0.000001734 -0.000004407 0.000003402 23 1 -0.000001623 0.000004245 0.000003675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382964 RMS 0.000102374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203200 RMS 0.000061932 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.39D-05 DEPred=-1.12D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1573D-01 Trust test= 1.24D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00362 0.00568 0.00609 0.01172 0.01616 Eigenvalues --- 0.01886 0.01933 0.02869 0.03114 0.03630 Eigenvalues --- 0.03938 0.04346 0.04459 0.04910 0.05031 Eigenvalues --- 0.05180 0.05220 0.05890 0.06859 0.07207 Eigenvalues --- 0.07701 0.07813 0.07849 0.07849 0.08414 Eigenvalues --- 0.08505 0.09457 0.09963 0.10180 0.10405 Eigenvalues --- 0.11544 0.11999 0.12067 0.15985 0.15998 Eigenvalues --- 0.16271 0.18934 0.22886 0.23769 0.24144 Eigenvalues --- 0.25692 0.25791 0.27574 0.27810 0.28380 Eigenvalues --- 0.29933 0.32907 0.32907 0.32929 0.33130 Eigenvalues --- 0.33145 0.33145 0.33299 0.33299 0.33701 Eigenvalues --- 0.33786 0.36215 0.36216 0.36225 0.36273 Eigenvalues --- 0.39438 0.40624 0.50967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.96401561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30098 -0.30098 Iteration 1 RMS(Cart)= 0.00418782 RMS(Int)= 0.00002164 Iteration 2 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93027 0.00012 0.00000 0.00054 0.00054 2.93081 R2 2.91799 0.00004 0.00006 0.00016 0.00022 2.91821 R3 2.08797 0.00000 0.00000 0.00000 0.00000 2.08798 R4 2.08529 0.00000 0.00000 0.00000 0.00000 2.08529 R5 2.86796 -0.00005 -0.00005 -0.00012 -0.00016 2.86780 R6 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 R7 2.93621 0.00020 0.00000 0.00082 0.00082 2.93703 R8 2.53599 -0.00002 -0.00002 0.00014 0.00013 2.53611 R9 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R10 2.86796 -0.00005 -0.00005 -0.00012 -0.00016 2.86780 R11 2.03745 0.00000 0.00000 0.00001 0.00001 2.03747 R12 2.93028 0.00012 0.00000 0.00054 0.00054 2.93081 R13 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 R14 2.93620 0.00020 -0.00001 0.00083 0.00082 2.93703 R15 2.08797 0.00000 0.00000 0.00000 0.00000 2.08797 R16 2.08529 0.00000 0.00000 0.00000 0.00000 2.08529 R17 2.07820 -0.00002 -0.00003 -0.00010 -0.00013 2.07807 R18 2.07697 0.00003 0.00003 0.00015 0.00018 2.07714 R19 2.71786 0.00011 -0.00007 0.00035 0.00028 2.71814 R20 2.71787 0.00011 -0.00007 0.00035 0.00028 2.71814 R21 2.94240 0.00007 0.00006 -0.00004 0.00002 2.94242 R22 2.09178 -0.00010 0.00001 -0.00040 -0.00040 2.09138 R23 2.72785 0.00020 -0.00004 0.00063 0.00059 2.72844 R24 2.09178 -0.00010 0.00001 -0.00040 -0.00040 2.09138 R25 2.72785 0.00020 -0.00004 0.00062 0.00059 2.72844 A1 1.91988 -0.00002 -0.00001 -0.00010 -0.00011 1.91977 A2 1.90602 0.00002 0.00001 0.00057 0.00058 1.90660 A3 1.91211 0.00000 -0.00002 -0.00032 -0.00034 1.91177 A4 1.93523 0.00000 0.00001 0.00063 0.00064 1.93587 A5 1.92972 0.00001 -0.00001 -0.00040 -0.00041 1.92931 A6 1.85985 -0.00002 0.00000 -0.00038 -0.00038 1.85948 A7 1.87513 -0.00008 -0.00016 -0.00116 -0.00132 1.87381 A8 1.93132 0.00000 0.00000 0.00012 0.00012 1.93144 A9 1.90502 0.00012 -0.00025 0.00133 0.00108 1.90610 A10 1.97476 0.00000 0.00002 -0.00017 -0.00015 1.97461 A11 1.84607 0.00000 0.00041 0.00013 0.00053 1.84661 A12 1.92826 -0.00004 -0.00001 -0.00021 -0.00022 1.92804 A13 1.99991 0.00002 0.00002 -0.00001 0.00000 1.99991 A14 2.07995 -0.00001 -0.00001 0.00002 0.00001 2.07996 A15 2.20321 -0.00001 -0.00001 0.00000 -0.00001 2.20320 A16 1.99991 0.00002 0.00002 -0.00001 0.00000 1.99991 A17 2.20321 -0.00001 -0.00001 0.00000 -0.00001 2.20320 A18 2.07995 -0.00001 -0.00001 0.00002 0.00001 2.07996 A19 1.87513 -0.00008 -0.00016 -0.00115 -0.00132 1.87381 A20 1.97476 0.00000 0.00002 -0.00017 -0.00015 1.97461 A21 1.84608 0.00000 0.00041 0.00012 0.00053 1.84660 A22 1.93133 0.00000 0.00000 0.00012 0.00012 1.93144 A23 1.90502 0.00012 -0.00026 0.00133 0.00107 1.90609 A24 1.92825 -0.00004 -0.00001 -0.00020 -0.00021 1.92804 A25 1.91988 -0.00002 0.00000 -0.00010 -0.00010 1.91977 A26 1.93523 0.00000 0.00001 0.00063 0.00064 1.93587 A27 1.92971 0.00001 -0.00001 -0.00040 -0.00040 1.92931 A28 1.90603 0.00002 0.00001 0.00056 0.00058 1.90660 A29 1.91210 0.00000 -0.00002 -0.00032 -0.00033 1.91177 A30 1.85986 -0.00002 0.00000 -0.00038 -0.00038 1.85948 A31 2.01624 -0.00003 0.00005 -0.00010 -0.00005 2.01619 A32 1.87367 0.00002 -0.00008 0.00014 0.00007 1.87374 A33 1.87367 0.00002 -0.00008 0.00014 0.00007 1.87374 A34 1.90994 0.00005 0.00021 0.00067 0.00089 1.91083 A35 1.90994 0.00005 0.00021 0.00067 0.00089 1.91083 A36 1.87519 -0.00013 -0.00036 -0.00168 -0.00208 1.87311 A37 1.91472 -0.00003 -0.00001 -0.00010 -0.00011 1.91462 A38 1.95192 -0.00003 0.00038 -0.00011 0.00027 1.95219 A39 1.94572 0.00017 -0.00072 0.00184 0.00112 1.94684 A40 1.99158 0.00003 0.00014 -0.00027 -0.00013 1.99145 A41 1.83782 -0.00004 -0.00014 -0.00046 -0.00061 1.83721 A42 1.81708 -0.00008 0.00029 -0.00084 -0.00055 1.81653 A43 1.91472 -0.00003 -0.00001 -0.00010 -0.00010 1.91462 A44 1.95192 -0.00003 0.00038 -0.00011 0.00027 1.95219 A45 1.94572 0.00017 -0.00072 0.00183 0.00112 1.94684 A46 1.99158 0.00003 0.00014 -0.00027 -0.00013 1.99145 A47 1.83782 -0.00004 -0.00014 -0.00046 -0.00062 1.83720 A48 1.81708 -0.00008 0.00029 -0.00084 -0.00055 1.81653 A49 1.91295 0.00009 -0.00032 -0.00072 -0.00109 1.91187 A50 1.91295 0.00009 -0.00031 -0.00072 -0.00109 1.91187 D1 0.95401 0.00004 0.00010 0.00086 0.00096 0.95497 D2 3.11764 -0.00001 0.00002 -0.00005 -0.00003 3.11761 D3 -1.03997 0.00003 -0.00016 0.00065 0.00049 -1.03948 D4 3.08158 0.00005 0.00012 0.00194 0.00206 3.08364 D5 -1.03797 0.00000 0.00004 0.00104 0.00107 -1.03689 D6 1.08760 0.00003 -0.00014 0.00173 0.00159 1.08920 D7 -1.17066 0.00004 0.00012 0.00163 0.00175 -1.16891 D8 0.99297 -0.00001 0.00004 0.00072 0.00076 0.99373 D9 3.11854 0.00002 -0.00014 0.00142 0.00128 3.11982 D10 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D11 2.11012 0.00002 0.00001 0.00105 0.00106 2.11118 D12 -2.11414 0.00000 0.00002 0.00072 0.00073 -2.11341 D13 -2.11012 -0.00002 -0.00003 -0.00106 -0.00109 -2.11121 D14 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D15 2.05892 -0.00001 0.00000 -0.00034 -0.00034 2.05858 D16 2.11415 0.00000 -0.00004 -0.00073 -0.00077 2.11338 D17 -2.05891 0.00001 -0.00002 0.00032 0.00030 -2.05861 D18 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 D19 -1.00277 -0.00007 -0.00012 -0.00100 -0.00112 -1.00389 D20 2.12350 -0.00006 -0.00031 -0.00098 -0.00130 2.12221 D21 -3.13972 -0.00001 -0.00001 -0.00023 -0.00024 -3.13997 D22 -0.01345 0.00000 -0.00021 -0.00021 -0.00042 -0.01387 D23 1.03032 0.00003 -0.00029 0.00004 -0.00025 1.03007 D24 -2.12659 0.00005 -0.00048 0.00006 -0.00042 -2.12701 D25 1.03682 -0.00003 0.00017 -0.00064 -0.00047 1.03635 D26 -3.01832 -0.00005 0.00064 -0.00115 -0.00052 -3.01883 D27 -0.99197 -0.00006 0.00078 -0.00110 -0.00032 -0.99229 D28 -0.97593 0.00000 0.00027 0.00000 0.00028 -0.97565 D29 1.25213 -0.00002 0.00074 -0.00051 0.00023 1.25236 D30 -3.00471 -0.00003 0.00088 -0.00046 0.00043 -3.00428 D31 -3.11894 0.00002 0.00000 0.00025 0.00025 -3.11869 D32 -0.89089 0.00001 0.00046 -0.00026 0.00020 -0.89069 D33 1.13546 -0.00001 0.00060 -0.00021 0.00040 1.13586 D34 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D35 3.12501 0.00001 -0.00021 0.00002 -0.00019 3.12482 D36 -3.12502 -0.00001 0.00021 -0.00002 0.00019 -3.12482 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00278 0.00007 0.00012 0.00099 0.00111 1.00389 D39 3.13973 0.00001 0.00001 0.00022 0.00024 3.13997 D40 -1.03031 -0.00003 0.00029 -0.00005 0.00024 -1.03007 D41 -2.12350 0.00006 0.00031 0.00098 0.00129 -2.12221 D42 0.01345 0.00000 0.00021 0.00021 0.00042 0.01386 D43 2.12659 -0.00005 0.00048 -0.00006 0.00042 2.12701 D44 -0.95401 -0.00004 -0.00008 -0.00085 -0.00094 -0.95494 D45 -3.08159 -0.00005 -0.00011 -0.00193 -0.00204 -3.08362 D46 1.17066 -0.00004 -0.00011 -0.00162 -0.00172 1.16894 D47 -3.11764 0.00001 0.00000 0.00005 0.00005 -3.11759 D48 1.03797 0.00000 -0.00002 -0.00103 -0.00105 1.03691 D49 -0.99298 0.00001 -0.00002 -0.00071 -0.00074 -0.99371 D50 1.03997 -0.00003 0.00018 -0.00065 -0.00047 1.03950 D51 -1.08761 -0.00003 0.00016 -0.00172 -0.00157 -1.08918 D52 -3.11855 -0.00002 0.00016 -0.00141 -0.00125 -3.11980 D53 0.97593 0.00000 -0.00026 0.00000 -0.00026 0.97567 D54 -1.25213 0.00002 -0.00073 0.00051 -0.00022 -1.25234 D55 3.00472 0.00003 -0.00087 0.00046 -0.00042 3.00430 D56 -1.03681 0.00003 -0.00016 0.00064 0.00048 -1.03633 D57 3.01832 0.00005 -0.00063 0.00116 0.00052 3.01884 D58 0.99198 0.00006 -0.00077 0.00110 0.00033 0.99230 D59 3.11894 -0.00002 0.00001 -0.00025 -0.00024 3.11871 D60 0.89089 -0.00001 -0.00046 0.00027 -0.00019 0.89070 D61 -1.13545 0.00001 -0.00059 0.00021 -0.00039 -1.13584 D62 -2.29938 -0.00007 -0.00355 -0.01140 -0.01494 -2.31431 D63 1.78331 -0.00008 -0.00370 -0.01179 -0.01550 1.76781 D64 -0.28882 -0.00009 -0.00386 -0.01200 -0.01585 -0.30468 D65 2.29937 0.00007 0.00355 0.01140 0.01494 2.31431 D66 -1.78331 0.00008 0.00370 0.01179 0.01550 -1.76781 D67 0.28882 0.00009 0.00386 0.01200 0.01585 0.30467 D68 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D69 -2.20576 0.00005 -0.00062 0.00043 -0.00018 -2.20594 D70 2.09584 0.00016 -0.00094 0.00186 0.00092 2.09675 D71 2.20575 -0.00005 0.00060 -0.00043 0.00017 2.20592 D72 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D73 -1.98159 0.00011 -0.00033 0.00143 0.00110 -1.98050 D74 -2.09584 -0.00016 0.00093 -0.00186 -0.00093 -2.09677 D75 1.98159 -0.00011 0.00032 -0.00143 -0.00111 1.98049 D76 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 -1.89961 0.00005 0.00282 0.00677 0.00959 -1.89002 D78 0.17563 0.00007 0.00234 0.00735 0.00969 0.18532 D79 2.27631 0.00004 0.00257 0.00644 0.00901 2.28532 D80 1.89962 -0.00004 -0.00281 -0.00677 -0.00958 1.89003 D81 -0.17563 -0.00007 -0.00234 -0.00735 -0.00968 -0.18532 D82 -2.27631 -0.00004 -0.00257 -0.00644 -0.00900 -2.28531 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.032021 0.001800 NO RMS Displacement 0.004191 0.001200 NO Predicted change in Energy=-6.950112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733281 0.771306 1.433443 2 6 0 -0.814490 1.302670 -0.021344 3 6 0 -2.034878 0.672036 -0.666317 4 6 0 -2.035232 -0.670018 -0.667266 5 6 0 -0.815176 -1.302206 -0.023190 6 6 0 -0.733674 -0.772944 1.432347 7 1 0 0.180100 1.165204 1.914488 8 1 0 -0.839736 2.409448 -0.032178 9 1 0 -2.810402 1.309812 -1.059095 10 1 0 -2.811092 -1.306830 -1.060946 11 1 0 -0.841005 -2.408955 -0.035589 12 1 0 0.179513 -1.167988 1.912819 13 6 0 2.271521 -0.000885 0.382637 14 6 0 0.407303 -0.778051 -0.827161 15 6 0 0.407718 0.779009 -0.826049 16 1 0 3.327455 -0.000945 0.075603 17 1 0 0.460834 -1.229282 -1.836285 18 1 0 0.461497 1.231651 -1.834528 19 1 0 2.093768 -0.001615 1.467347 20 8 0 1.653552 -1.158945 -0.205532 21 8 0 1.654168 1.158346 -0.203870 22 1 0 -1.586933 1.158307 2.015847 23 1 0 -1.587514 -1.160337 2.014215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550918 0.000000 3 C 2.472448 1.517575 0.000000 4 C 2.861026 2.408095 1.342054 0.000000 5 C 2.535338 2.604877 2.408094 1.517575 0.000000 6 C 1.544251 2.535335 2.861029 2.472452 1.550918 7 H 1.104909 2.180723 3.436552 3.865383 3.291395 8 H 2.200656 1.107120 2.202067 3.363876 3.711747 9 H 3.288946 2.249587 1.078180 2.161977 3.446254 10 H 3.854598 3.446256 2.161978 1.078180 2.249587 11 H 3.504814 3.711747 3.363875 2.202066 1.107120 12 H 2.196328 3.291379 3.865379 3.436554 2.180722 13 C 3.275562 3.374303 4.483101 4.483097 3.374289 14 C 2.968462 2.543918 2.844797 2.450145 1.554207 15 C 2.531252 1.554208 2.450149 2.844802 2.543916 16 H 4.350824 4.343330 5.455085 5.455082 4.343320 17 H 4.014895 3.366191 3.348494 2.812423 2.218295 18 H 3.509849 2.218293 2.812432 3.348507 3.366196 19 H 2.931000 3.517858 4.695960 4.695952 3.517838 20 O 3.479810 3.490660 4.143589 3.749583 2.479595 21 O 2.920702 2.479601 3.749588 4.143588 3.490648 22 H 1.103489 2.183496 2.762448 3.277627 3.287462 23 H 2.190492 3.287472 3.277648 2.762464 2.183496 6 7 8 9 10 6 C 0.000000 7 H 2.196329 0.000000 8 H 3.504811 2.525414 0.000000 9 H 3.854602 4.219740 2.479371 0.000000 10 H 3.288953 4.889927 4.330743 2.616643 0.000000 11 H 2.200656 4.197627 4.818405 4.330741 2.479371 12 H 1.104909 2.333193 4.197610 4.889924 4.219748 13 C 3.275540 2.842600 3.957486 5.442652 5.442644 14 C 2.531250 3.368160 3.513867 3.842732 3.269912 15 C 2.968448 2.776958 2.201069 3.269917 3.842738 16 H 4.350805 3.827172 4.815298 6.378002 6.377996 17 H 3.509850 4.458775 4.264580 4.213313 3.363430 18 H 4.014886 3.760149 2.515727 3.363440 4.213331 19 H 2.930972 2.285504 4.082554 5.670417 5.670405 20 O 2.920700 3.473789 4.356601 5.172061 4.548258 21 O 3.479781 2.580768 2.795406 4.548267 5.172061 22 H 2.190492 1.769951 2.513576 3.312869 4.128210 23 H 1.103489 2.922764 4.182136 4.128236 3.312887 11 12 13 14 15 11 H 0.000000 12 H 2.525420 0.000000 13 C 3.957466 2.842549 0.000000 14 C 2.201069 2.776945 2.354338 0.000000 15 C 3.513866 3.368126 2.354340 1.557061 0.000000 16 H 4.815281 3.827125 1.099666 3.153754 3.153754 17 H 2.515734 3.760143 3.116274 1.106710 2.248696 18 H 4.264588 4.458743 3.116272 2.248695 1.106710 19 H 4.082522 2.285441 1.099177 2.951572 2.951576 20 O 2.795393 2.580752 1.438378 1.443828 2.385961 21 O 4.356586 3.473731 1.438378 2.385959 1.443828 22 H 4.182124 2.922772 4.347271 3.976073 3.492689 23 H 2.513567 1.769951 4.347244 3.492686 3.976068 16 17 18 19 20 16 H 0.000000 17 H 3.658093 0.000000 18 H 3.658088 2.460934 0.000000 19 H 1.859821 3.884279 3.884279 0.000000 20 O 2.054738 2.021604 3.128829 2.081279 0.000000 21 O 2.054738 3.128833 2.021604 2.081279 2.317292 22 H 5.409216 4.973213 4.361976 3.897926 4.561241 23 H 5.409189 4.361976 4.973216 3.897889 3.928332 21 22 23 21 O 0.000000 22 H 3.928343 0.000000 23 H 4.561217 2.318645 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691261 0.772145 1.423818 2 6 0 -0.793490 1.302436 -0.030034 3 6 0 -2.022832 0.671008 -0.656972 4 6 0 -2.022823 -0.671046 -0.656953 5 6 0 -0.793472 -1.302440 -0.030000 6 6 0 -0.691237 -0.772106 1.423837 7 1 0 0.228819 1.166637 1.891422 8 1 0 -0.819199 2.409200 -0.041299 9 1 0 -2.804091 1.308292 -1.039038 10 1 0 -2.804075 -1.308351 -1.039000 11 1 0 -0.819167 -2.409205 -0.041233 12 1 0 0.228862 -1.166557 1.891436 13 6 0 2.298366 0.000006 0.330550 14 6 0 0.417195 -0.778536 -0.851809 15 6 0 0.417190 0.778525 -0.851822 16 1 0 3.349785 0.000009 0.008392 17 1 0 0.456363 -1.230481 -1.861274 18 1 0 0.456363 1.230453 -1.861293 19 1 0 2.136199 0.000011 1.417699 20 8 0 1.672344 -1.158645 -0.247857 21 8 0 1.672335 1.158647 -0.247868 22 1 0 -1.536575 1.159336 2.018136 23 1 0 -1.536530 -1.159309 2.018178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958243 1.1852394 1.0819019 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1848636923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000285 -0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113665595307 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9970 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 0.000029755 -0.000029397 -0.000053862 2 6 0.000054610 -0.000095042 -0.000034110 3 6 0.000023221 -0.000036853 -0.000061691 4 6 0.000023001 0.000036926 -0.000061455 5 6 0.000054256 0.000094886 -0.000033957 6 6 0.000028769 0.000029154 -0.000053717 7 1 -0.000051312 -0.000006346 -0.000012942 8 1 0.000032971 -0.000016590 -0.000001557 9 1 -0.000002863 -0.000005762 -0.000008681 10 1 -0.000002717 0.000005982 -0.000008605 11 1 0.000033011 0.000016631 -0.000001489 12 1 -0.000051128 0.000006109 -0.000012717 13 6 0.000081725 0.000000068 0.000170842 14 6 -0.000232892 -0.000132565 0.000325425 15 6 -0.000232942 0.000131998 0.000325498 16 1 -0.000045174 -0.000000016 0.000040591 17 1 0.000010550 -0.000061879 0.000070753 18 1 0.000010643 0.000061729 0.000070779 19 1 -0.000011423 0.000000045 -0.000017982 20 8 0.000135089 0.000012032 -0.000331626 21 8 0.000134748 -0.000011266 -0.000331416 22 1 -0.000010996 0.000018316 0.000010987 23 1 -0.000010904 -0.000018160 0.000010930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331626 RMS 0.000102601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175033 RMS 0.000050218 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.82D-06 DEPred=-6.95D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 5.0454D-01 1.3526D-01 Trust test= 1.41D+00 RLast= 4.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00307 0.00363 0.00609 0.01173 0.01617 Eigenvalues --- 0.01886 0.01933 0.02923 0.03112 0.03630 Eigenvalues --- 0.03937 0.04348 0.04486 0.04909 0.05025 Eigenvalues --- 0.05198 0.05224 0.05962 0.06859 0.07283 Eigenvalues --- 0.07701 0.07796 0.07849 0.07850 0.08400 Eigenvalues --- 0.08630 0.09428 0.10060 0.10387 0.11412 Eigenvalues --- 0.11530 0.11989 0.12106 0.15985 0.16002 Eigenvalues --- 0.16276 0.18926 0.23622 0.23777 0.24144 Eigenvalues --- 0.25790 0.25878 0.27700 0.27809 0.29910 Eigenvalues --- 0.30141 0.32907 0.32915 0.32929 0.33059 Eigenvalues --- 0.33145 0.33243 0.33299 0.33348 0.33719 Eigenvalues --- 0.33863 0.36194 0.36215 0.36216 0.36258 Eigenvalues --- 0.39414 0.40492 0.51123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.22500659D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69584 -0.74791 0.05208 Iteration 1 RMS(Cart)= 0.00384092 RMS(Int)= 0.00002157 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93081 -0.00005 0.00037 -0.00061 -0.00023 2.93058 R2 2.91821 -0.00001 0.00014 -0.00033 -0.00019 2.91802 R3 2.08798 -0.00005 0.00000 -0.00024 -0.00024 2.08774 R4 2.08529 0.00002 0.00000 0.00009 0.00009 2.08539 R5 2.86780 0.00000 -0.00010 0.00013 0.00003 2.86783 R6 2.09215 -0.00002 0.00000 -0.00008 -0.00009 2.09207 R7 2.93703 -0.00017 0.00057 -0.00135 -0.00078 2.93625 R8 2.53611 -0.00008 0.00009 -0.00008 0.00001 2.53613 R9 2.03746 0.00000 0.00001 0.00000 0.00001 2.03747 R10 2.86780 0.00000 -0.00011 0.00013 0.00003 2.86783 R11 2.03747 0.00000 0.00001 0.00000 0.00001 2.03747 R12 2.93081 -0.00005 0.00037 -0.00061 -0.00023 2.93058 R13 2.09215 -0.00002 0.00000 -0.00008 -0.00009 2.09207 R14 2.93703 -0.00017 0.00057 -0.00135 -0.00078 2.93625 R15 2.08797 -0.00005 0.00000 -0.00024 -0.00024 2.08774 R16 2.08529 0.00002 0.00000 0.00009 0.00009 2.08539 R17 2.07807 -0.00005 -0.00009 -0.00027 -0.00036 2.07771 R18 2.07714 -0.00002 0.00012 -0.00009 0.00003 2.07717 R19 2.71814 0.00003 0.00020 0.00006 0.00026 2.71840 R20 2.71814 0.00003 0.00020 0.00006 0.00026 2.71840 R21 2.94242 0.00013 0.00000 0.00034 0.00034 2.94276 R22 2.09138 -0.00004 -0.00028 -0.00003 -0.00031 2.09107 R23 2.72844 0.00003 0.00042 -0.00023 0.00019 2.72863 R24 2.09138 -0.00004 -0.00028 -0.00003 -0.00031 2.09107 R25 2.72844 0.00003 0.00042 -0.00023 0.00019 2.72863 A1 1.91977 0.00000 -0.00007 0.00011 0.00004 1.91981 A2 1.90660 0.00000 0.00040 -0.00013 0.00027 1.90687 A3 1.91177 0.00000 -0.00023 -0.00006 -0.00029 1.91149 A4 1.93587 0.00000 0.00044 -0.00006 0.00038 1.93625 A5 1.92931 0.00001 -0.00028 0.00020 -0.00008 1.92923 A6 1.85948 -0.00001 -0.00026 -0.00008 -0.00034 1.85914 A7 1.87381 0.00001 -0.00089 0.00042 -0.00047 1.87333 A8 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93152 A9 1.90610 0.00006 0.00079 0.00012 0.00091 1.90701 A10 1.97461 0.00001 -0.00011 0.00046 0.00036 1.97497 A11 1.84661 -0.00005 0.00030 -0.00070 -0.00041 1.84620 A12 1.92804 -0.00002 -0.00015 -0.00030 -0.00045 1.92759 A13 1.99991 0.00000 0.00000 -0.00003 -0.00004 1.99988 A14 2.07996 0.00001 0.00001 0.00009 0.00010 2.08006 A15 2.20320 -0.00001 -0.00001 -0.00006 -0.00007 2.20313 A16 1.99991 0.00000 0.00000 -0.00003 -0.00003 1.99988 A17 2.20320 -0.00001 -0.00001 -0.00006 -0.00007 2.20313 A18 2.07996 0.00001 0.00001 0.00009 0.00010 2.08006 A19 1.87381 0.00001 -0.00089 0.00042 -0.00047 1.87334 A20 1.97461 0.00001 -0.00011 0.00046 0.00036 1.97497 A21 1.84660 -0.00005 0.00030 -0.00070 -0.00041 1.84620 A22 1.93144 0.00000 0.00008 -0.00001 0.00007 1.93151 A23 1.90609 0.00006 0.00079 0.00012 0.00091 1.90701 A24 1.92804 -0.00002 -0.00015 -0.00030 -0.00044 1.92760 A25 1.91977 -0.00001 -0.00007 0.00011 0.00004 1.91981 A26 1.93587 0.00000 0.00044 -0.00006 0.00039 1.93625 A27 1.92931 0.00001 -0.00028 0.00020 -0.00008 1.92924 A28 1.90660 0.00000 0.00040 -0.00013 0.00027 1.90687 A29 1.91177 0.00000 -0.00023 -0.00005 -0.00028 1.91149 A30 1.85948 -0.00001 -0.00026 -0.00008 -0.00034 1.85913 A31 2.01619 -0.00001 -0.00004 0.00013 0.00009 2.01628 A32 1.87374 0.00001 0.00006 -0.00019 -0.00012 1.87362 A33 1.87374 0.00001 0.00006 -0.00019 -0.00012 1.87362 A34 1.91083 0.00003 0.00058 0.00042 0.00102 1.91184 A35 1.91083 0.00003 0.00058 0.00042 0.00102 1.91184 A36 1.87311 -0.00008 -0.00139 -0.00068 -0.00213 1.87099 A37 1.91462 -0.00002 -0.00007 0.00008 0.00001 1.91463 A38 1.95219 -0.00008 0.00012 -0.00080 -0.00067 1.95152 A39 1.94684 0.00018 0.00091 0.00151 0.00243 1.94927 A40 1.99145 0.00007 -0.00011 0.00047 0.00036 1.99181 A41 1.83721 -0.00004 -0.00040 -0.00023 -0.00065 1.83655 A42 1.81653 -0.00009 -0.00043 -0.00096 -0.00139 1.81514 A43 1.91462 -0.00002 -0.00007 0.00008 0.00001 1.91463 A44 1.95219 -0.00008 0.00012 -0.00079 -0.00067 1.95151 A45 1.94684 0.00017 0.00091 0.00151 0.00243 1.94927 A46 1.99145 0.00007 -0.00011 0.00047 0.00036 1.99181 A47 1.83720 -0.00004 -0.00040 -0.00023 -0.00065 1.83655 A48 1.81653 -0.00009 -0.00043 -0.00096 -0.00139 1.81514 A49 1.91187 0.00007 -0.00070 -0.00059 -0.00137 1.91050 A50 1.91187 0.00007 -0.00070 -0.00059 -0.00137 1.91050 D1 0.95497 -0.00001 0.00065 -0.00031 0.00034 0.95530 D2 3.11761 0.00001 -0.00002 0.00053 0.00051 3.11812 D3 -1.03948 0.00002 0.00037 0.00023 0.00060 -1.03888 D4 3.08364 0.00000 0.00141 -0.00040 0.00101 3.08466 D5 -1.03689 0.00001 0.00074 0.00044 0.00119 -1.03571 D6 1.08920 0.00002 0.00113 0.00015 0.00128 1.09048 D7 -1.16891 -0.00002 0.00120 -0.00060 0.00059 -1.16832 D8 0.99373 0.00000 0.00052 0.00024 0.00077 0.99450 D9 3.11982 0.00001 0.00091 -0.00006 0.00086 3.12068 D10 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 D11 2.11118 0.00000 0.00073 -0.00012 0.00061 2.11179 D12 -2.11341 0.00000 0.00051 -0.00013 0.00038 -2.11303 D13 -2.11121 0.00000 -0.00075 0.00014 -0.00062 -2.11183 D14 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 D15 2.05858 0.00000 -0.00024 0.00000 -0.00024 2.05834 D16 2.11338 0.00000 -0.00053 0.00014 -0.00038 2.11300 D17 -2.05861 0.00000 0.00021 0.00002 0.00023 -2.05838 D18 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D19 -1.00389 0.00000 -0.00076 0.00043 -0.00033 -1.00422 D20 2.12221 -0.00001 -0.00085 0.00039 -0.00046 2.12174 D21 -3.13997 0.00000 -0.00017 -0.00015 -0.00032 -3.14028 D22 -0.01387 -0.00002 -0.00026 -0.00020 -0.00045 -0.01432 D23 1.03007 0.00006 -0.00012 0.00042 0.00030 1.03037 D24 -2.12701 0.00005 -0.00021 0.00037 0.00016 -2.12685 D25 1.03635 -0.00002 -0.00036 -0.00026 -0.00062 1.03573 D26 -3.01883 -0.00001 -0.00047 -0.00018 -0.00065 -3.01948 D27 -0.99229 -0.00006 -0.00036 -0.00092 -0.00127 -0.99356 D28 -0.97565 -0.00004 0.00015 -0.00044 -0.00030 -0.97594 D29 1.25236 -0.00003 0.00003 -0.00036 -0.00033 1.25203 D30 -3.00428 -0.00008 0.00015 -0.00110 -0.00094 -3.00523 D31 -3.11869 0.00000 0.00017 -0.00039 -0.00022 -3.11891 D32 -0.89069 0.00001 0.00006 -0.00031 -0.00025 -0.89093 D33 1.13586 -0.00004 0.00017 -0.00105 -0.00086 1.13499 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12482 -0.00001 -0.00010 -0.00005 -0.00014 3.12468 D36 -3.12482 0.00001 0.00010 0.00005 0.00015 -3.12468 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00389 0.00000 0.00075 -0.00043 0.00033 1.00421 D39 3.13997 0.00000 0.00016 0.00015 0.00031 3.14028 D40 -1.03007 -0.00006 0.00012 -0.00041 -0.00030 -1.03037 D41 -2.12221 0.00001 0.00085 -0.00038 0.00046 -2.12175 D42 0.01386 0.00002 0.00025 0.00020 0.00045 0.01431 D43 2.12701 -0.00005 0.00021 -0.00037 -0.00016 2.12685 D44 -0.95494 0.00001 -0.00064 0.00030 -0.00034 -0.95528 D45 -3.08362 0.00000 -0.00140 0.00039 -0.00101 -3.08463 D46 1.16894 0.00002 -0.00118 0.00059 -0.00059 1.16835 D47 -3.11759 -0.00001 0.00003 -0.00054 -0.00051 -3.11810 D48 1.03691 -0.00001 -0.00073 -0.00046 -0.00119 1.03573 D49 -0.99371 0.00000 -0.00051 -0.00026 -0.00077 -0.99448 D50 1.03950 -0.00002 -0.00036 -0.00024 -0.00060 1.03890 D51 -1.08918 -0.00002 -0.00112 -0.00016 -0.00128 -1.09046 D52 -3.11980 -0.00001 -0.00090 0.00004 -0.00086 -3.12066 D53 0.97567 0.00004 -0.00014 0.00042 0.00029 0.97595 D54 -1.25234 0.00003 -0.00003 0.00035 0.00032 -1.25202 D55 3.00430 0.00008 -0.00014 0.00109 0.00093 3.00524 D56 -1.03633 0.00002 0.00036 0.00025 0.00062 -1.03572 D57 3.01884 0.00001 0.00047 0.00017 0.00065 3.01949 D58 0.99230 0.00006 0.00036 0.00091 0.00126 0.99356 D59 3.11871 0.00000 -0.00017 0.00037 0.00021 3.11892 D60 0.89070 -0.00001 -0.00005 0.00030 0.00025 0.89095 D61 -1.13584 0.00004 -0.00017 0.00104 0.00086 -1.13498 D62 -2.31431 -0.00002 -0.00978 -0.00586 -0.01563 -2.32995 D63 1.76781 -0.00004 -0.01014 -0.00617 -0.01632 1.75149 D64 -0.30468 -0.00005 -0.01036 -0.00651 -0.01687 -0.32155 D65 2.31431 0.00002 0.00978 0.00586 0.01563 2.32994 D66 -1.76781 0.00004 0.01014 0.00617 0.01632 -1.75149 D67 0.30467 0.00005 0.01036 0.00652 0.01687 0.32155 D68 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D69 -2.20594 0.00007 -0.00002 0.00064 0.00062 -2.20532 D70 2.09675 0.00017 0.00080 0.00170 0.00251 2.09926 D71 2.20592 -0.00007 0.00001 -0.00063 -0.00062 2.20531 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 -1.98050 0.00011 0.00082 0.00106 0.00189 -1.97861 D74 -2.09677 -0.00017 -0.00081 -0.00169 -0.00250 -2.09927 D75 1.98049 -0.00011 -0.00083 -0.00105 -0.00188 1.97860 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.89002 -0.00001 0.00619 0.00320 0.00939 -1.88064 D78 0.18532 0.00004 0.00634 0.00396 0.01029 0.19561 D79 2.28532 0.00005 0.00582 0.00394 0.00976 2.29509 D80 1.89003 0.00001 -0.00618 -0.00321 -0.00939 1.88064 D81 -0.18532 -0.00004 -0.00633 -0.00396 -0.01029 -0.19561 D82 -2.28531 -0.00005 -0.00582 -0.00395 -0.00976 -2.29508 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030389 0.001800 NO RMS Displacement 0.003846 0.001200 NO Predicted change in Energy=-4.386925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731124 0.771253 1.433237 2 6 0 -0.813070 1.302630 -0.021372 3 6 0 -2.034214 0.672039 -0.664988 4 6 0 -2.034568 -0.670022 -0.665938 5 6 0 -0.813758 -1.302168 -0.023218 6 6 0 -0.731519 -0.772896 1.432141 7 1 0 0.181968 1.165501 1.914252 8 1 0 -0.837793 2.409374 -0.032258 9 1 0 -2.810277 1.309760 -1.056800 10 1 0 -2.810969 -1.306777 -1.058654 11 1 0 -0.839067 -2.408883 -0.035669 12 1 0 0.181379 -1.168293 1.912579 13 6 0 2.267793 -0.000882 0.384250 14 6 0 0.407054 -0.778140 -0.829006 15 6 0 0.407468 0.779099 -0.827896 16 1 0 3.326947 -0.000952 0.089226 17 1 0 0.458265 -1.229668 -1.837938 18 1 0 0.458925 1.232038 -1.836184 19 1 0 2.077686 -0.001604 1.466878 20 8 0 1.656194 -1.158143 -0.212428 21 8 0 1.656809 1.157556 -0.210773 22 1 0 -1.584765 1.158194 2.015794 23 1 0 -1.585347 -1.160227 2.014164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550795 0.000000 3 C 2.471929 1.517589 0.000000 4 C 2.860556 2.408086 1.342061 0.000000 5 C 2.535186 2.604799 2.408085 1.517589 0.000000 6 C 1.544149 2.535184 2.860559 2.471934 1.550794 7 H 1.104782 2.180721 3.436196 3.865173 3.291604 8 H 2.200566 1.107074 2.202295 3.364001 3.711631 9 H 3.288336 2.249666 1.078183 2.161951 3.446237 10 H 3.854022 3.446238 2.161952 1.078184 2.249666 11 H 3.504654 3.711632 3.364001 2.202295 1.107074 12 H 2.196422 3.291589 3.865168 3.436197 2.180719 13 C 3.269567 3.369775 4.478948 4.478946 3.369768 14 C 2.968807 2.543733 2.844241 2.449449 1.553796 15 C 2.531635 1.553795 2.449451 2.844244 2.543733 16 H 4.344031 4.341808 5.455621 5.455619 4.341803 17 H 4.014837 3.365819 3.347350 2.810872 2.217319 18 H 3.509651 2.217317 2.810879 3.347359 3.365824 19 H 2.913392 3.503196 4.680424 4.680419 3.503185 20 O 3.482825 3.491299 4.144091 3.750422 2.481372 21 O 2.924760 2.481375 3.750425 4.144090 3.491293 22 H 1.103539 2.183213 2.761329 3.276642 3.287157 23 H 2.190385 3.287169 3.276665 2.761349 2.183214 6 7 8 9 10 6 C 0.000000 7 H 2.196423 0.000000 8 H 3.504654 2.525080 0.000000 9 H 3.854026 4.219181 2.479825 0.000000 10 H 3.288343 4.889581 4.330900 2.616538 0.000000 11 H 2.200565 4.197729 4.818259 4.330899 2.479825 12 H 1.104782 2.333795 4.197715 4.889577 4.219189 13 C 3.269550 2.837608 3.953160 5.438860 5.438856 14 C 2.531632 3.369550 3.513503 3.842191 3.269230 15 C 2.968796 2.778405 2.200344 3.269232 3.842195 16 H 4.344015 3.818668 4.813470 6.379409 6.379406 17 H 3.509650 4.460057 4.264139 4.212153 3.361713 18 H 4.014831 3.761237 2.514309 3.361720 4.212165 19 H 2.913371 2.270689 4.069428 5.655158 5.655151 20 O 2.924756 3.477849 4.356560 5.172318 4.549037 21 O 3.482804 2.586687 2.796776 4.549042 5.172319 22 H 2.190385 1.769663 2.513550 3.311448 4.126971 23 H 1.103539 2.922738 4.181953 4.126997 3.311470 11 12 13 14 15 11 H 0.000000 12 H 2.525083 0.000000 13 C 3.953148 2.837563 0.000000 14 C 2.200346 2.778388 2.353395 0.000000 15 C 3.513504 3.369520 2.353397 1.557240 0.000000 16 H 4.813461 3.818626 1.099476 3.157998 3.157998 17 H 2.514317 3.761225 3.118081 1.106546 2.248980 18 H 4.264147 4.460028 3.118079 2.248981 1.106546 19 H 4.069409 2.270638 1.099193 2.943655 2.943657 20 O 2.796770 2.586666 1.438517 1.443926 2.385588 21 O 4.356552 3.477800 1.438517 2.385586 1.443927 22 H 4.181937 2.922748 4.341381 3.976131 3.492746 23 H 2.513541 1.769663 4.341358 3.492745 3.976129 16 17 18 19 20 16 H 0.000000 17 H 3.667839 0.000000 18 H 3.667836 2.461707 0.000000 19 H 1.859725 3.879752 3.879752 0.000000 20 O 2.054629 2.020504 3.127780 2.082140 0.000000 21 O 2.054629 3.127781 2.020504 2.082139 2.315700 22 H 5.401870 4.972635 4.361176 3.880720 4.564450 23 H 5.401846 4.361176 4.972641 3.880688 3.932595 21 22 23 21 O 0.000000 22 H 3.932607 0.000000 23 H 4.564432 2.318421 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691725 0.772086 1.423833 2 6 0 -0.792721 1.302398 -0.029967 3 6 0 -2.021954 0.671018 -0.657202 4 6 0 -2.021949 -0.671043 -0.657191 5 6 0 -0.792711 -1.302401 -0.029946 6 6 0 -0.691706 -0.772063 1.423844 7 1 0 0.227434 1.166924 1.892655 8 1 0 -0.817891 2.409128 -0.041319 9 1 0 -2.803222 1.308250 -1.039347 10 1 0 -2.803212 -1.308288 -1.039326 11 1 0 -0.817872 -2.409131 -0.041276 12 1 0 0.227471 -1.166871 1.892655 13 6 0 2.293515 0.000004 0.336498 14 6 0 0.417377 -0.778623 -0.851910 15 6 0 0.417373 0.778617 -0.851917 16 1 0 3.348745 0.000007 0.027730 17 1 0 0.455592 -1.230861 -1.861100 18 1 0 0.455592 1.230846 -1.861111 19 1 0 2.117500 0.000007 1.421507 20 8 0 1.674533 -1.157849 -0.251352 21 8 0 1.674527 1.157851 -0.251358 22 1 0 -1.537827 1.159215 2.017162 23 1 0 -1.537788 -1.159206 2.017194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952832 1.1855108 1.0825560 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2133051072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000291 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113670542604 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9970 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 0.000001582 0.000027262 0.000001717 2 6 -0.000009134 -0.000033325 0.000026087 3 6 -0.000041793 -0.000019939 -0.000079003 4 6 -0.000042220 0.000020068 -0.000078695 5 6 -0.000008641 0.000033271 0.000025558 6 6 0.000001088 -0.000027452 0.000002010 7 1 -0.000002958 0.000002209 0.000013151 8 1 -0.000021430 0.000027084 0.000016374 9 1 0.000004950 -0.000001056 -0.000012720 10 1 0.000005181 0.000001258 -0.000012586 11 1 -0.000021350 -0.000027013 0.000016139 12 1 -0.000002949 -0.000002277 0.000013385 13 6 0.000140161 0.000000004 0.000074331 14 6 -0.000025354 -0.000096034 0.000182121 15 6 -0.000024885 0.000095409 0.000181769 16 1 -0.000024105 -0.000000014 -0.000005834 17 1 0.000015173 -0.000059491 -0.000069498 18 1 0.000015243 0.000059385 -0.000069307 19 1 0.000006761 -0.000000024 -0.000031024 20 8 0.000033672 0.000042627 -0.000122513 21 8 0.000033502 -0.000042076 -0.000122503 22 1 -0.000016212 0.000012781 0.000025588 23 1 -0.000016280 -0.000012658 0.000025454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182121 RMS 0.000052943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136211 RMS 0.000038248 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.95D-06 DEPred=-4.39D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 5.0454D-01 1.4225D-01 Trust test= 1.13D+00 RLast= 4.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00324 0.00363 0.00610 0.01177 0.01617 Eigenvalues --- 0.01886 0.01936 0.02898 0.03111 0.03630 Eigenvalues --- 0.03936 0.04348 0.04506 0.04909 0.05022 Eigenvalues --- 0.05196 0.05227 0.05896 0.06860 0.07240 Eigenvalues --- 0.07701 0.07785 0.07850 0.07858 0.08382 Eigenvalues --- 0.08671 0.09387 0.10017 0.10368 0.10644 Eigenvalues --- 0.11514 0.11980 0.12141 0.15985 0.16000 Eigenvalues --- 0.16286 0.18919 0.22791 0.23767 0.24146 Eigenvalues --- 0.25736 0.25790 0.27672 0.27808 0.29960 Eigenvalues --- 0.30647 0.32907 0.32929 0.32932 0.33145 Eigenvalues --- 0.33240 0.33284 0.33299 0.33476 0.33709 Eigenvalues --- 0.33872 0.36161 0.36215 0.36216 0.36250 Eigenvalues --- 0.39387 0.40639 0.51047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.32259490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16985 -0.15152 -0.29221 0.27388 Iteration 1 RMS(Cart)= 0.00103413 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 0.00004 -0.00003 0.00003 0.00000 2.93058 R2 2.91802 0.00005 -0.00008 0.00009 0.00001 2.91803 R3 2.08774 0.00000 -0.00004 0.00003 -0.00001 2.08773 R4 2.08539 0.00003 0.00002 0.00009 0.00011 2.08550 R5 2.86783 0.00007 0.00004 0.00026 0.00031 2.86814 R6 2.09207 0.00003 -0.00001 0.00010 0.00009 2.09216 R7 2.93625 0.00006 -0.00011 0.00017 0.00006 2.93630 R8 2.53613 -0.00003 0.00002 -0.00002 -0.00001 2.53612 R9 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R10 2.86783 0.00007 0.00004 0.00027 0.00031 2.86814 R11 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R12 2.93058 0.00004 -0.00003 0.00003 0.00000 2.93058 R13 2.09207 0.00003 -0.00001 0.00010 0.00009 2.09216 R14 2.93625 0.00006 -0.00011 0.00017 0.00006 2.93630 R15 2.08774 0.00000 -0.00004 0.00003 -0.00001 2.08773 R16 2.08539 0.00003 0.00002 0.00009 0.00011 2.08550 R17 2.07771 -0.00002 -0.00003 -0.00007 -0.00011 2.07760 R18 2.07717 -0.00003 -0.00002 -0.00010 -0.00012 2.07706 R19 2.71840 0.00001 0.00012 -0.00003 0.00009 2.71849 R20 2.71840 0.00001 0.00012 -0.00003 0.00009 2.71849 R21 2.94276 0.00013 0.00000 0.00043 0.00043 2.94319 R22 2.09107 0.00009 -0.00006 0.00041 0.00034 2.09141 R23 2.72863 0.00003 0.00008 -0.00011 -0.00003 2.72859 R24 2.09107 0.00009 -0.00006 0.00041 0.00034 2.09141 R25 2.72863 0.00003 0.00007 -0.00011 -0.00003 2.72859 A1 1.91981 -0.00001 0.00001 -0.00001 0.00000 1.91981 A2 1.90687 0.00001 0.00004 -0.00001 0.00003 1.90691 A3 1.91149 0.00001 -0.00004 0.00012 0.00008 1.91157 A4 1.93625 0.00000 0.00006 -0.00013 -0.00006 1.93619 A5 1.92923 0.00000 -0.00001 0.00006 0.00005 1.92928 A6 1.85914 -0.00001 -0.00007 -0.00004 -0.00011 1.85903 A7 1.87333 0.00002 0.00005 0.00033 0.00037 1.87370 A8 1.93152 -0.00002 0.00002 -0.00021 -0.00019 1.93133 A9 1.90701 0.00006 0.00041 -0.00003 0.00037 1.90738 A10 1.97497 -0.00001 0.00004 -0.00014 -0.00011 1.97486 A11 1.84620 -0.00005 -0.00043 -0.00018 -0.00061 1.84559 A12 1.92759 -0.00001 -0.00007 0.00024 0.00017 1.92776 A13 1.99988 0.00000 -0.00002 -0.00002 -0.00004 1.99983 A14 2.08006 0.00000 0.00003 0.00001 0.00004 2.08010 A15 2.20313 0.00000 -0.00001 0.00001 0.00001 2.20314 A16 1.99988 0.00000 -0.00002 -0.00002 -0.00004 1.99983 A17 2.20313 0.00000 -0.00001 0.00001 0.00001 2.20314 A18 2.08006 0.00000 0.00003 0.00001 0.00004 2.08010 A19 1.87334 0.00002 0.00004 0.00032 0.00037 1.87371 A20 1.97497 -0.00001 0.00004 -0.00014 -0.00011 1.97486 A21 1.84620 -0.00005 -0.00043 -0.00018 -0.00061 1.84559 A22 1.93151 -0.00002 0.00002 -0.00021 -0.00019 1.93133 A23 1.90701 0.00006 0.00041 -0.00003 0.00038 1.90738 A24 1.92760 -0.00001 -0.00007 0.00024 0.00017 1.92776 A25 1.91981 -0.00001 0.00001 -0.00001 0.00000 1.91981 A26 1.93625 0.00000 0.00006 -0.00013 -0.00006 1.93619 A27 1.92924 0.00000 -0.00001 0.00006 0.00005 1.92928 A28 1.90687 0.00001 0.00004 -0.00001 0.00004 1.90691 A29 1.91149 0.00001 -0.00004 0.00012 0.00008 1.91157 A30 1.85913 -0.00001 -0.00007 -0.00004 -0.00011 1.85903 A31 2.01628 0.00000 -0.00003 0.00017 0.00014 2.01642 A32 1.87362 0.00002 0.00005 -0.00008 -0.00003 1.87359 A33 1.87362 0.00002 0.00005 -0.00007 -0.00003 1.87359 A34 1.91184 0.00001 0.00000 0.00008 0.00007 1.91191 A35 1.91184 0.00001 0.00000 0.00008 0.00007 1.91191 A36 1.87099 -0.00007 -0.00008 -0.00021 -0.00026 1.87073 A37 1.91463 -0.00002 0.00001 -0.00008 -0.00008 1.91455 A38 1.95152 -0.00005 -0.00046 0.00000 -0.00046 1.95106 A39 1.94927 0.00014 0.00109 0.00023 0.00132 1.95059 A40 1.99181 0.00004 -0.00007 0.00007 0.00000 1.99182 A41 1.83655 -0.00005 0.00000 -0.00015 -0.00013 1.83642 A42 1.81514 -0.00006 -0.00051 -0.00007 -0.00058 1.81456 A43 1.91463 -0.00002 0.00000 -0.00008 -0.00008 1.91455 A44 1.95151 -0.00005 -0.00045 0.00000 -0.00045 1.95106 A45 1.94927 0.00014 0.00109 0.00024 0.00132 1.95059 A46 1.99181 0.00004 -0.00007 0.00007 0.00000 1.99182 A47 1.83655 -0.00005 0.00001 -0.00015 -0.00013 1.83642 A48 1.81514 -0.00006 -0.00051 -0.00007 -0.00058 1.81456 A49 1.91050 0.00009 0.00003 0.00010 0.00017 1.91067 A50 1.91050 0.00009 0.00003 0.00010 0.00017 1.91067 D1 0.95530 -0.00001 -0.00002 -0.00018 -0.00020 0.95510 D2 3.11812 -0.00002 0.00007 -0.00028 -0.00021 3.11792 D3 -1.03888 0.00001 0.00026 -0.00013 0.00013 -1.03875 D4 3.08466 -0.00001 0.00010 -0.00035 -0.00026 3.08440 D5 -1.03571 -0.00001 0.00019 -0.00045 -0.00026 -1.03597 D6 1.09048 0.00001 0.00037 -0.00030 0.00008 1.09055 D7 -1.16832 -0.00001 0.00002 -0.00034 -0.00032 -1.16864 D8 0.99450 -0.00001 0.00011 -0.00043 -0.00032 0.99418 D9 3.12068 0.00001 0.00030 -0.00028 0.00002 3.12070 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D11 2.11179 0.00001 0.00011 -0.00010 0.00002 2.11181 D12 -2.11303 0.00000 0.00006 -0.00019 -0.00012 -2.11315 D13 -2.11183 -0.00001 -0.00009 0.00010 0.00001 -2.11182 D14 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D15 2.05834 -0.00001 -0.00004 -0.00009 -0.00013 2.05822 D16 2.11300 0.00000 -0.00004 0.00019 0.00015 2.11314 D17 -2.05838 0.00001 0.00006 0.00009 0.00015 -2.05823 D18 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D19 -1.00422 0.00001 0.00003 0.00022 0.00025 -1.00397 D20 2.12174 -0.00001 0.00018 0.00040 0.00058 2.12233 D21 -3.14028 0.00002 -0.00005 0.00034 0.00030 -3.13999 D22 -0.01432 0.00000 0.00010 0.00052 0.00063 -0.01369 D23 1.03037 0.00006 0.00031 0.00025 0.00056 1.03093 D24 -2.12685 0.00005 0.00046 0.00043 0.00089 -2.12596 D25 1.03573 -0.00001 -0.00027 0.00008 -0.00019 1.03554 D26 -3.01948 -0.00001 -0.00070 0.00011 -0.00060 -3.02008 D27 -0.99356 -0.00003 -0.00093 0.00017 -0.00077 -0.99432 D28 -0.97594 -0.00004 -0.00029 -0.00019 -0.00048 -0.97643 D29 1.25203 -0.00004 -0.00073 -0.00016 -0.00089 1.25114 D30 -3.00523 -0.00005 -0.00095 -0.00010 -0.00106 -3.00628 D31 -3.11891 0.00000 -0.00003 -0.00004 -0.00007 -3.11898 D32 -0.89093 0.00000 -0.00046 -0.00001 -0.00048 -0.89141 D33 1.13499 -0.00001 -0.00069 0.00005 -0.00065 1.13435 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12468 -0.00002 0.00016 0.00020 0.00036 3.12504 D36 -3.12468 0.00002 -0.00016 -0.00020 -0.00036 -3.12504 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00421 -0.00001 -0.00003 -0.00022 -0.00025 1.00397 D39 3.14028 -0.00002 0.00004 -0.00034 -0.00029 3.13999 D40 -1.03037 -0.00006 -0.00031 -0.00025 -0.00055 -1.03093 D41 -2.12175 0.00001 -0.00018 -0.00040 -0.00058 -2.12233 D42 0.01431 0.00000 -0.00010 -0.00052 -0.00063 0.01369 D43 2.12685 -0.00005 -0.00046 -0.00043 -0.00089 2.12596 D44 -0.95528 0.00001 0.00000 0.00018 0.00019 -0.95509 D45 -3.08463 0.00001 -0.00011 0.00035 0.00024 -3.08439 D46 1.16835 0.00001 -0.00003 0.00033 0.00030 1.16865 D47 -3.11810 0.00002 -0.00008 0.00028 0.00019 -3.11791 D48 1.03573 0.00001 -0.00020 0.00044 0.00025 1.03597 D49 -0.99448 0.00001 -0.00012 0.00043 0.00031 -0.99417 D50 1.03890 -0.00001 -0.00027 0.00013 -0.00014 1.03875 D51 -1.09046 -0.00001 -0.00039 0.00029 -0.00009 -1.09055 D52 -3.12066 -0.00001 -0.00031 0.00028 -0.00003 -3.12069 D53 0.97595 0.00004 0.00028 0.00019 0.00047 0.97643 D54 -1.25202 0.00004 0.00072 0.00016 0.00088 -1.25114 D55 3.00524 0.00005 0.00094 0.00010 0.00105 3.00629 D56 -1.03572 0.00001 0.00026 -0.00008 0.00018 -1.03553 D57 3.01949 0.00001 0.00070 -0.00011 0.00059 3.02008 D58 0.99356 0.00003 0.00092 -0.00017 0.00076 0.99432 D59 3.11892 0.00000 0.00002 0.00004 0.00006 3.11898 D60 0.89095 0.00000 0.00045 0.00001 0.00047 0.89141 D61 -1.13498 0.00001 0.00068 -0.00005 0.00064 -1.13435 D62 -2.32995 0.00002 0.00030 -0.00057 -0.00027 -2.33022 D63 1.75149 0.00000 0.00031 -0.00078 -0.00047 1.75102 D64 -0.32155 0.00001 0.00036 -0.00080 -0.00044 -0.32199 D65 2.32994 -0.00002 -0.00030 0.00057 0.00027 2.33022 D66 -1.75149 0.00000 -0.00031 0.00078 0.00047 -1.75102 D67 0.32155 -0.00001 -0.00035 0.00080 0.00044 0.32199 D68 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D69 -2.20532 0.00005 0.00066 0.00001 0.00068 -2.20464 D70 2.09926 0.00012 0.00130 0.00015 0.00145 2.10071 D71 2.20531 -0.00005 -0.00065 -0.00002 -0.00067 2.20464 D72 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 D73 -1.97861 0.00008 0.00064 0.00013 0.00078 -1.97783 D74 -2.09927 -0.00012 -0.00129 -0.00015 -0.00144 -2.10071 D75 1.97860 -0.00008 -0.00063 -0.00014 -0.00077 1.97783 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88064 -0.00002 -0.00080 0.00056 -0.00024 -1.88087 D78 0.19561 0.00000 -0.00021 0.00049 0.00029 0.19590 D79 2.29509 0.00000 -0.00052 0.00048 -0.00003 2.29505 D80 1.88064 0.00002 0.00079 -0.00056 0.00023 1.88088 D81 -0.19561 0.00000 0.00020 -0.00049 -0.00029 -0.19590 D82 -2.29508 0.00000 0.00051 -0.00048 0.00003 -2.29505 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004775 0.001800 NO RMS Displacement 0.001034 0.001200 YES Predicted change in Energy=-5.824972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732073 0.771254 1.433984 2 6 0 -0.813250 1.302635 -0.020666 3 6 0 -2.033915 0.672038 -0.665567 4 6 0 -2.034270 -0.670020 -0.666519 5 6 0 -0.813939 -1.302177 -0.022514 6 6 0 -0.732477 -0.772903 1.432888 7 1 0 0.180785 1.165431 1.915492 8 1 0 -0.838165 2.409424 -0.031343 9 1 0 -2.809445 1.309767 -1.058420 10 1 0 -2.810138 -1.306779 -1.060277 11 1 0 -0.839439 -2.408936 -0.034761 12 1 0 0.180176 -1.168241 1.913832 13 6 0 2.269290 -0.000875 0.382968 14 6 0 0.407027 -0.778256 -0.828195 15 6 0 0.407439 0.779212 -0.827089 16 1 0 3.328071 -0.000945 0.086815 17 1 0 0.457687 -1.229864 -1.837319 18 1 0 0.458340 1.232225 -1.835571 19 1 0 2.080213 -0.001594 1.465714 20 8 0 1.657014 -1.158067 -0.213259 21 8 0 1.657628 1.157487 -0.211614 22 1 0 -1.585968 1.158270 2.016230 23 1 0 -1.586573 -1.160297 2.014589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550795 0.000000 3 C 2.472398 1.517752 0.000000 4 C 2.860961 2.408191 1.342059 0.000000 5 C 2.535193 2.604813 2.408191 1.517752 0.000000 6 C 1.544157 2.535193 2.860963 2.472399 1.550795 7 H 1.104778 2.180743 3.436597 3.865505 3.291570 8 H 2.200464 1.107121 2.202401 3.364089 3.711691 9 H 3.289005 2.249840 1.078183 2.161952 3.446359 10 H 3.854596 3.446360 2.161952 1.078183 2.249840 11 H 3.504618 3.711691 3.364089 2.202401 1.107121 12 H 2.196382 3.291566 3.865505 3.436598 2.180743 13 C 3.272460 3.371070 4.479934 4.479934 3.371068 14 C 2.969172 2.543872 2.843941 2.449038 1.553825 15 C 2.531996 1.553825 2.449038 2.843941 2.543872 16 H 4.346944 4.342973 5.456178 5.456177 4.342971 17 H 4.015149 3.365867 3.346389 2.809635 2.217155 18 H 3.509924 2.217155 2.809637 3.346390 3.365867 19 H 2.916720 3.504636 4.682114 4.682113 3.504634 20 O 3.484742 3.492041 4.144494 3.750895 2.482491 21 O 2.927087 2.482492 3.750896 4.144494 3.492040 22 H 1.103598 2.183319 2.762084 3.277309 3.287294 23 H 2.190470 3.287298 3.277317 2.762090 2.183320 6 7 8 9 10 6 C 0.000000 7 H 2.196381 0.000000 8 H 3.504618 2.525063 0.000000 9 H 3.854598 4.219771 2.479936 0.000000 10 H 3.289007 4.890055 4.330999 2.616547 0.000000 11 H 2.200464 4.197671 4.818362 4.330999 2.479936 12 H 1.104778 2.333673 4.197668 4.890055 4.219774 13 C 3.272455 2.840906 3.954424 5.439571 5.439570 14 C 2.531995 3.370003 3.513799 3.841684 3.268539 15 C 2.969170 2.778901 2.200530 3.268539 3.841684 16 H 4.346940 3.822290 4.814703 6.379548 6.379547 17 H 3.509923 4.460684 4.264411 4.210767 3.359820 18 H 4.015148 3.761911 2.514351 3.359821 4.210769 19 H 2.916715 2.274219 4.070764 5.656826 5.656825 20 O 2.927084 3.479867 4.357294 5.172404 4.549176 21 O 3.484737 2.589538 2.798004 4.549177 5.172404 22 H 2.190471 1.769638 2.513395 3.312600 4.127948 23 H 1.103598 2.922735 4.181969 4.127956 3.312608 11 12 13 14 15 11 H 0.000000 12 H 2.525065 0.000000 13 C 3.954422 2.840895 0.000000 14 C 2.200530 2.778896 2.353563 0.000000 15 C 3.513798 3.369996 2.353564 1.557469 0.000000 16 H 4.814701 3.822278 1.099420 3.158157 3.158157 17 H 2.514352 3.761906 3.118011 1.106728 2.249328 18 H 4.264411 4.460676 3.118011 2.249327 1.106728 19 H 4.070761 2.274207 1.099131 2.943600 2.943600 20 O 2.798002 2.589530 1.438562 1.443909 2.385640 21 O 4.357292 3.479856 1.438562 2.385640 1.443909 22 H 4.181964 2.922739 4.344442 3.976546 3.493111 23 H 2.513393 1.769637 4.344435 3.493110 3.976545 16 17 18 19 20 16 H 0.000000 17 H 3.667647 0.000000 18 H 3.667646 2.462089 0.000000 19 H 1.859708 3.879596 3.879596 0.000000 20 O 2.054606 2.020176 3.127653 2.082181 0.000000 21 O 2.054606 3.127654 2.020176 2.082181 2.315555 22 H 5.405016 4.972881 4.361311 3.884487 4.566506 23 H 5.405010 4.361311 4.972883 3.884479 3.934993 21 22 23 21 O 0.000000 22 H 3.934997 0.000000 23 H 4.566502 2.318567 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693576 0.772080 1.424230 2 6 0 -0.792998 1.302406 -0.029673 3 6 0 -2.021422 0.671027 -0.658884 4 6 0 -2.021421 -0.671032 -0.658882 5 6 0 -0.792996 -1.302407 -0.029669 6 6 0 -0.693571 -0.772077 1.424232 7 1 0 0.225095 1.166841 1.894060 8 1 0 -0.818347 2.409181 -0.040821 9 1 0 -2.801957 1.308270 -1.042506 10 1 0 -2.801954 -1.308277 -1.042502 11 1 0 -0.818343 -2.409181 -0.040815 12 1 0 0.225106 -1.166831 1.894058 13 6 0 2.294684 0.000001 0.336486 14 6 0 0.417704 -0.778735 -0.850855 15 6 0 0.417703 0.778734 -0.850856 16 1 0 3.349697 0.000001 0.027178 17 1 0 0.455925 -1.231046 -1.860211 18 1 0 0.455924 1.231043 -1.860213 19 1 0 2.119099 0.000002 1.421502 20 8 0 1.675353 -1.157777 -0.251255 21 8 0 1.675351 1.157778 -0.251256 22 1 0 -1.540265 1.159283 2.016785 23 1 0 -1.540254 -1.159284 2.016792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948902 1.1848355 1.0821041 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1738307889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000247 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113671552079 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 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 0.000002531 0.000011354 -0.000037478 2 6 0.000010836 -0.000041529 0.000016572 3 6 0.000015531 -0.000011068 -0.000007953 4 6 0.000015373 0.000011103 -0.000008012 5 6 0.000011008 0.000041479 0.000016658 6 6 0.000002470 -0.000011367 -0.000037353 7 1 0.000003066 0.000000039 0.000001022 8 1 -0.000012441 0.000000618 0.000004665 9 1 0.000009699 0.000001796 0.000001089 10 1 0.000009738 -0.000001787 0.000001153 11 1 -0.000012466 -0.000000669 0.000004672 12 1 0.000002931 0.000000035 0.000000967 13 6 0.000006400 -0.000000028 0.000033869 14 6 0.000005991 -0.000008381 0.000078313 15 6 0.000006136 0.000008307 0.000078149 16 1 -0.000003559 0.000000019 -0.000007858 17 1 -0.000000326 -0.000009600 -0.000021688 18 1 -0.000000370 0.000009602 -0.000021546 19 1 -0.000002918 0.000000017 -0.000015493 20 8 -0.000035851 0.000018739 -0.000038351 21 8 -0.000035953 -0.000018639 -0.000038351 22 1 0.000001134 -0.000001898 -0.000001509 23 1 0.000001042 0.000001859 -0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078313 RMS 0.000020867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047703 RMS 0.000010483 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.01D-06 DEPred=-5.82D-07 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-03 DXNew= 5.0454D-01 1.5616D-02 Trust test= 1.73D+00 RLast= 5.21D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00337 0.00363 0.00610 0.01158 0.01617 Eigenvalues --- 0.01886 0.01934 0.02736 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04476 0.04909 0.04969 Eigenvalues --- 0.05201 0.05228 0.05662 0.06858 0.07034 Eigenvalues --- 0.07573 0.07701 0.07851 0.07853 0.08329 Eigenvalues --- 0.08376 0.08911 0.09459 0.10074 0.10366 Eigenvalues --- 0.11512 0.11979 0.12067 0.15986 0.16017 Eigenvalues --- 0.16292 0.18920 0.20710 0.23807 0.24148 Eigenvalues --- 0.25548 0.25790 0.27725 0.27808 0.29910 Eigenvalues --- 0.32438 0.32907 0.32929 0.33014 0.33110 Eigenvalues --- 0.33145 0.33299 0.33301 0.33564 0.33725 Eigenvalues --- 0.33877 0.36160 0.36215 0.36223 0.36256 Eigenvalues --- 0.39386 0.43210 0.51016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.77559482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11054 -0.02372 -0.16204 0.08910 -0.01388 Iteration 1 RMS(Cart)= 0.00016847 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 -0.00004 -0.00006 -0.00009 -0.00015 2.93042 R2 2.91803 0.00000 -0.00003 -0.00001 -0.00004 2.91800 R3 2.08773 0.00000 -0.00002 0.00003 0.00001 2.08774 R4 2.08550 0.00000 0.00002 -0.00002 0.00000 2.08550 R5 2.86814 -0.00002 0.00005 -0.00010 -0.00005 2.86808 R6 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 R7 2.93630 -0.00004 -0.00012 0.00000 -0.00012 2.93618 R8 2.53612 -0.00002 -0.00001 -0.00003 -0.00004 2.53608 R9 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R10 2.86814 -0.00002 0.00005 -0.00010 -0.00005 2.86808 R11 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R12 2.93058 -0.00004 -0.00006 -0.00009 -0.00015 2.93042 R13 2.09216 0.00000 0.00000 0.00001 0.00001 2.09217 R14 2.93630 -0.00004 -0.00012 0.00001 -0.00012 2.93619 R15 2.08773 0.00000 -0.00002 0.00003 0.00001 2.08774 R16 2.08550 0.00000 0.00002 -0.00002 0.00000 2.08550 R17 2.07760 0.00000 -0.00003 0.00002 -0.00002 2.07758 R18 2.07706 -0.00001 -0.00002 -0.00003 -0.00006 2.07700 R19 2.71849 -0.00001 0.00001 0.00001 0.00001 2.71850 R20 2.71849 -0.00001 0.00001 0.00001 0.00001 2.71850 R21 2.94319 -0.00001 0.00008 -0.00005 0.00003 2.94322 R22 2.09141 0.00002 0.00004 0.00007 0.00011 2.09152 R23 2.72859 -0.00005 -0.00003 -0.00010 -0.00013 2.72846 R24 2.09141 0.00002 0.00004 0.00007 0.00011 2.09152 R25 2.72859 -0.00005 -0.00003 -0.00010 -0.00013 2.72846 A1 1.91981 0.00000 0.00001 -0.00001 0.00000 1.91981 A2 1.90691 0.00000 -0.00002 0.00004 0.00002 1.90693 A3 1.91157 0.00000 0.00001 -0.00001 0.00000 1.91157 A4 1.93619 0.00000 -0.00002 0.00002 0.00000 1.93619 A5 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A6 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A7 1.87370 0.00001 0.00009 0.00005 0.00015 1.87385 A8 1.93133 0.00000 -0.00002 -0.00003 -0.00005 1.93127 A9 1.90738 0.00000 0.00003 0.00003 0.00006 1.90744 A10 1.97486 0.00000 0.00003 -0.00014 -0.00011 1.97475 A11 1.84559 -0.00001 -0.00012 -0.00005 -0.00017 1.84541 A12 1.92776 0.00001 0.00000 0.00013 0.00013 1.92789 A13 1.99983 0.00000 -0.00001 -0.00001 -0.00001 1.99982 A14 2.08010 -0.00001 0.00001 -0.00005 -0.00004 2.08006 A15 2.20314 0.00001 0.00000 0.00006 0.00005 2.20319 A16 1.99983 0.00000 -0.00001 -0.00001 -0.00001 1.99982 A17 2.20314 0.00001 0.00000 0.00006 0.00005 2.20319 A18 2.08010 -0.00001 0.00001 -0.00005 -0.00004 2.08006 A19 1.87371 0.00001 0.00009 0.00005 0.00014 1.87385 A20 1.97486 0.00000 0.00003 -0.00014 -0.00011 1.97475 A21 1.84559 -0.00001 -0.00012 -0.00005 -0.00017 1.84542 A22 1.93133 0.00000 -0.00002 -0.00003 -0.00005 1.93127 A23 1.90738 0.00000 0.00003 0.00003 0.00006 1.90744 A24 1.92776 0.00001 0.00000 0.00013 0.00013 1.92789 A25 1.91981 0.00000 0.00001 -0.00001 0.00000 1.91981 A26 1.93619 0.00000 -0.00002 0.00002 0.00000 1.93619 A27 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A28 1.90691 0.00000 -0.00002 0.00004 0.00002 1.90693 A29 1.91157 0.00000 0.00001 -0.00001 0.00000 1.91157 A30 1.85903 0.00000 -0.00001 0.00001 -0.00001 1.85902 A31 2.01642 0.00001 0.00003 0.00007 0.00010 2.01652 A32 1.87359 0.00000 -0.00002 -0.00002 -0.00004 1.87355 A33 1.87359 0.00000 -0.00002 -0.00002 -0.00004 1.87355 A34 1.91191 0.00000 0.00004 0.00001 0.00005 1.91196 A35 1.91191 0.00000 0.00004 0.00001 0.00005 1.91196 A36 1.87073 -0.00001 -0.00007 -0.00007 -0.00014 1.87059 A37 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A38 1.95106 0.00000 -0.00011 0.00003 -0.00008 1.95098 A39 1.95059 0.00001 0.00024 0.00003 0.00027 1.95086 A40 1.99182 0.00000 0.00005 -0.00009 -0.00004 1.99177 A41 1.83642 0.00000 -0.00003 0.00000 -0.00003 1.83639 A42 1.81456 0.00000 -0.00013 0.00004 -0.00009 1.81448 A43 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A44 1.95106 0.00000 -0.00011 0.00003 -0.00008 1.95098 A45 1.95059 0.00001 0.00024 0.00003 0.00027 1.95086 A46 1.99182 0.00000 0.00005 -0.00009 -0.00004 1.99177 A47 1.83642 0.00000 -0.00003 0.00000 -0.00003 1.83639 A48 1.81456 0.00000 -0.00013 0.00004 -0.00009 1.81448 A49 1.91067 0.00001 -0.00003 0.00001 -0.00002 1.91065 A50 1.91067 0.00001 -0.00003 0.00001 -0.00002 1.91065 D1 0.95510 -0.00001 -0.00006 -0.00002 -0.00008 0.95501 D2 3.11792 -0.00001 0.00002 -0.00018 -0.00015 3.11776 D3 -1.03875 0.00000 0.00002 -0.00001 0.00001 -1.03874 D4 3.08440 0.00000 -0.00009 0.00002 -0.00007 3.08433 D5 -1.03597 0.00000 0.00000 -0.00013 -0.00014 -1.03610 D6 1.09055 0.00000 -0.00001 0.00004 0.00003 1.09058 D7 -1.16864 0.00000 -0.00011 0.00005 -0.00006 -1.16870 D8 0.99418 0.00000 -0.00002 -0.00011 -0.00013 0.99405 D9 3.12070 0.00000 -0.00003 0.00006 0.00003 3.12074 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11181 0.00000 -0.00002 0.00006 0.00003 2.11184 D12 -2.11315 0.00000 -0.00004 0.00005 0.00002 -2.11314 D13 -2.11182 0.00000 0.00003 -0.00005 -0.00002 -2.11184 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05822 0.00000 -0.00001 -0.00001 -0.00001 2.05820 D16 2.11314 0.00000 0.00004 -0.00004 -0.00001 2.11314 D17 -2.05823 0.00000 0.00001 0.00001 0.00002 -2.05820 D18 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D19 -1.00397 0.00001 0.00008 0.00002 0.00010 -1.00387 D20 2.12233 0.00000 0.00011 0.00012 0.00023 2.12255 D21 -3.13999 0.00001 0.00002 0.00011 0.00013 -3.13985 D22 -0.01369 0.00000 0.00005 0.00021 0.00026 -0.01343 D23 1.03093 0.00001 0.00009 0.00006 0.00015 1.03108 D24 -2.12596 0.00000 0.00012 0.00016 0.00028 -2.12568 D25 1.03554 0.00000 -0.00003 0.00001 -0.00003 1.03551 D26 -3.02008 0.00000 -0.00005 -0.00010 -0.00016 -3.02023 D27 -0.99432 0.00000 -0.00013 0.00000 -0.00014 -0.99446 D28 -0.97643 -0.00001 -0.00009 -0.00005 -0.00013 -0.97656 D29 1.25114 -0.00001 -0.00011 -0.00015 -0.00026 1.25088 D30 -3.00628 -0.00001 -0.00019 -0.00006 -0.00025 -3.00653 D31 -3.11898 0.00000 -0.00005 0.00007 0.00003 -3.11895 D32 -0.89141 0.00000 -0.00007 -0.00003 -0.00010 -0.89151 D33 1.13435 0.00000 -0.00015 0.00006 -0.00009 1.13426 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12504 0.00000 0.00003 0.00011 0.00014 3.12518 D36 -3.12504 0.00000 -0.00003 -0.00011 -0.00014 -3.12518 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00397 -0.00001 -0.00008 -0.00002 -0.00010 1.00387 D39 3.13999 -0.00001 -0.00002 -0.00011 -0.00013 3.13985 D40 -1.03093 -0.00001 -0.00009 -0.00006 -0.00015 -1.03108 D41 -2.12233 0.00000 -0.00011 -0.00012 -0.00023 -2.12256 D42 0.01369 0.00000 -0.00005 -0.00021 -0.00026 0.01343 D43 2.12596 0.00000 -0.00012 -0.00016 -0.00028 2.12568 D44 -0.95509 0.00001 0.00006 0.00002 0.00008 -0.95502 D45 -3.08439 0.00000 0.00009 -0.00003 0.00006 -3.08433 D46 1.16865 0.00000 0.00011 -0.00005 0.00005 1.16870 D47 -3.11791 0.00001 -0.00003 0.00018 0.00015 -3.11776 D48 1.03597 0.00000 0.00000 0.00013 0.00013 1.03610 D49 -0.99417 0.00000 0.00002 0.00010 0.00013 -0.99405 D50 1.03875 0.00000 -0.00002 0.00001 -0.00002 1.03873 D51 -1.09055 0.00000 0.00000 -0.00004 -0.00004 -1.09058 D52 -3.12069 0.00000 0.00002 -0.00006 -0.00004 -3.12073 D53 0.97643 0.00001 0.00009 0.00005 0.00013 0.97656 D54 -1.25114 0.00001 0.00011 0.00015 0.00026 -1.25088 D55 3.00629 0.00001 0.00019 0.00006 0.00025 3.00653 D56 -1.03553 0.00000 0.00003 -0.00001 0.00002 -1.03551 D57 3.02008 0.00000 0.00005 0.00010 0.00015 3.02023 D58 0.99432 0.00000 0.00013 0.00001 0.00014 0.99446 D59 3.11898 0.00000 0.00004 -0.00008 -0.00003 3.11895 D60 0.89141 0.00000 0.00007 0.00003 0.00010 0.89151 D61 -1.13435 0.00000 0.00015 -0.00006 0.00008 -1.13426 D62 -2.33022 0.00001 -0.00043 -0.00006 -0.00048 -2.33070 D63 1.75102 0.00000 -0.00047 -0.00014 -0.00061 1.75041 D64 -0.32199 0.00000 -0.00050 -0.00012 -0.00062 -0.32261 D65 2.33022 -0.00001 0.00043 0.00006 0.00048 2.33070 D66 -1.75102 0.00000 0.00047 0.00014 0.00061 -1.75041 D67 0.32199 0.00000 0.00050 0.00012 0.00062 0.32261 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.20464 0.00000 0.00011 0.00004 0.00015 -2.20449 D70 2.10071 0.00001 0.00027 0.00003 0.00030 2.10101 D71 2.20464 0.00000 -0.00011 -0.00004 -0.00015 2.20449 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97783 0.00001 0.00015 -0.00001 0.00015 -1.97769 D74 -2.10071 -0.00001 -0.00026 -0.00003 -0.00030 -2.10101 D75 1.97783 -0.00001 -0.00015 0.00001 -0.00014 1.97769 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88087 0.00000 0.00020 0.00008 0.00028 -1.88060 D78 0.19590 0.00000 0.00030 0.00008 0.00039 0.19629 D79 2.29505 0.00000 0.00028 0.00000 0.00028 2.29533 D80 1.88088 0.00000 -0.00020 -0.00008 -0.00028 1.88059 D81 -0.19590 0.00000 -0.00031 -0.00008 -0.00039 -0.19629 D82 -2.29505 0.00000 -0.00029 0.00000 -0.00028 -2.29534 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-5.646283D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1048 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3421 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0782 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5178 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5538 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1048 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1036 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0994 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0991 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4386 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4386 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5575 -DE/DX = 0.0 ! ! R22 R(14,17) 1.1067 -DE/DX = 0.0 ! ! R23 R(14,20) 1.4439 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1067 -DE/DX = 0.0 ! ! R25 R(15,21) 1.4439 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.997 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2577 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.5248 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.9356 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.5397 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.5145 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3553 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.6569 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.285 -DE/DX = 0.0 ! ! A10 A(3,2,8) 113.1512 -DE/DX = 0.0 ! ! A11 A(3,2,15) 105.7444 -DE/DX = 0.0 ! ! A12 A(8,2,15) 110.4527 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.582 -DE/DX = 0.0 ! ! A14 A(2,3,9) 119.1809 -DE/DX = 0.0 ! ! A15 A(4,3,9) 126.2305 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.582 -DE/DX = 0.0 ! ! A17 A(3,4,10) 126.2305 -DE/DX = 0.0 ! ! A18 A(5,4,10) 119.1809 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.3554 -DE/DX = 0.0 ! ! A20 A(4,5,11) 113.1512 -DE/DX = 0.0 ! ! A21 A(4,5,14) 105.7444 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.6569 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.2849 -DE/DX = 0.0 ! ! A24 A(11,5,14) 110.4527 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9971 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.9356 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.5397 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.2576 -DE/DX = 0.0 ! ! A29 A(5,6,23) 109.5249 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.5145 -DE/DX = 0.0 ! ! A31 A(16,13,19) 115.5324 -DE/DX = 0.0 ! ! A32 A(16,13,20) 107.3488 -DE/DX = 0.0 ! ! A33 A(16,13,21) 107.3488 -DE/DX = 0.0 ! ! A34 A(19,13,20) 109.5445 -DE/DX = 0.0 ! ! A35 A(19,13,21) 109.5446 -DE/DX = 0.0 ! ! A36 A(20,13,21) 107.1849 -DE/DX = 0.0 ! ! A37 A(5,14,15) 109.6955 -DE/DX = 0.0 ! ! A38 A(5,14,17) 111.7875 -DE/DX = 0.0 ! ! A39 A(5,14,20) 111.7605 -DE/DX = 0.0 ! ! A40 A(15,14,17) 114.1227 -DE/DX = 0.0 ! ! A41 A(15,14,20) 105.2192 -DE/DX = 0.0 ! ! A42 A(17,14,20) 103.9668 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.6955 -DE/DX = 0.0 ! ! A44 A(2,15,18) 111.7875 -DE/DX = 0.0 ! ! A45 A(2,15,21) 111.7606 -DE/DX = 0.0 ! ! A46 A(14,15,18) 114.1226 -DE/DX = 0.0 ! ! A47 A(14,15,21) 105.2192 -DE/DX = 0.0 ! ! A48 A(18,15,21) 103.9668 -DE/DX = 0.0 ! ! A49 A(13,20,14) 109.4735 -DE/DX = 0.0 ! ! A50 A(13,21,15) 109.4736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.7231 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.6434 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -59.5158 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.7231 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.3566 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 62.4842 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.9581 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 56.9622 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 178.803 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 120.9978 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -121.0747 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -120.9983 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -0.0003 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 117.9272 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 121.0742 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -117.9278 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) -0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.5232 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 121.6004 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -179.908 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.7844 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 59.0677 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -121.8087 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 59.3318 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -173.0378 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) -56.9704 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -55.9452 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 71.6852 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) -172.2474 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -178.7044 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) -51.074 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) 64.9934 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 179.0515 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -179.0514 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.5231 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 179.908 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -59.0677 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -121.6005 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 0.7843 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 121.8086 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7227 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -176.7227 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.9585 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.6431 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.3569 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -56.9619 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 59.5162 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -62.4838 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -178.8026 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 55.9453 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -71.6851 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) 172.2475 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -59.3318 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 173.0378 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) 56.9704 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 178.7045 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) 51.0741 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) -64.9933 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -133.5116 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 100.3262 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) -18.4487 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 133.5116 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -100.3262 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) 18.4487 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) -126.3166 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) 120.362 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) 126.3164 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) -0.0001 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) -113.3215 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) -120.362 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) 113.3215 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) -107.7662 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) 11.2243 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) 131.4968 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) 107.7662 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) -11.2243 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) -131.4967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732073 0.771254 1.433984 2 6 0 -0.813250 1.302635 -0.020666 3 6 0 -2.033915 0.672038 -0.665567 4 6 0 -2.034270 -0.670020 -0.666519 5 6 0 -0.813939 -1.302177 -0.022514 6 6 0 -0.732477 -0.772903 1.432888 7 1 0 0.180785 1.165431 1.915492 8 1 0 -0.838165 2.409424 -0.031343 9 1 0 -2.809445 1.309767 -1.058420 10 1 0 -2.810138 -1.306779 -1.060277 11 1 0 -0.839439 -2.408936 -0.034761 12 1 0 0.180176 -1.168241 1.913832 13 6 0 2.269290 -0.000875 0.382968 14 6 0 0.407027 -0.778256 -0.828195 15 6 0 0.407439 0.779212 -0.827089 16 1 0 3.328071 -0.000945 0.086815 17 1 0 0.457687 -1.229864 -1.837319 18 1 0 0.458340 1.232225 -1.835571 19 1 0 2.080213 -0.001594 1.465714 20 8 0 1.657014 -1.158067 -0.213259 21 8 0 1.657628 1.157487 -0.211614 22 1 0 -1.585968 1.158270 2.016230 23 1 0 -1.586573 -1.160297 2.014589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550795 0.000000 3 C 2.472398 1.517752 0.000000 4 C 2.860961 2.408191 1.342059 0.000000 5 C 2.535193 2.604813 2.408191 1.517752 0.000000 6 C 1.544157 2.535193 2.860963 2.472399 1.550795 7 H 1.104778 2.180743 3.436597 3.865505 3.291570 8 H 2.200464 1.107121 2.202401 3.364089 3.711691 9 H 3.289005 2.249840 1.078183 2.161952 3.446359 10 H 3.854596 3.446360 2.161952 1.078183 2.249840 11 H 3.504618 3.711691 3.364089 2.202401 1.107121 12 H 2.196382 3.291566 3.865505 3.436598 2.180743 13 C 3.272460 3.371070 4.479934 4.479934 3.371068 14 C 2.969172 2.543872 2.843941 2.449038 1.553825 15 C 2.531996 1.553825 2.449038 2.843941 2.543872 16 H 4.346944 4.342973 5.456178 5.456177 4.342971 17 H 4.015149 3.365867 3.346389 2.809635 2.217155 18 H 3.509924 2.217155 2.809637 3.346390 3.365867 19 H 2.916720 3.504636 4.682114 4.682113 3.504634 20 O 3.484742 3.492041 4.144494 3.750895 2.482491 21 O 2.927087 2.482492 3.750896 4.144494 3.492040 22 H 1.103598 2.183319 2.762084 3.277309 3.287294 23 H 2.190470 3.287298 3.277317 2.762090 2.183320 6 7 8 9 10 6 C 0.000000 7 H 2.196381 0.000000 8 H 3.504618 2.525063 0.000000 9 H 3.854598 4.219771 2.479936 0.000000 10 H 3.289007 4.890055 4.330999 2.616547 0.000000 11 H 2.200464 4.197671 4.818362 4.330999 2.479936 12 H 1.104778 2.333673 4.197668 4.890055 4.219774 13 C 3.272455 2.840906 3.954424 5.439571 5.439570 14 C 2.531995 3.370003 3.513799 3.841684 3.268539 15 C 2.969170 2.778901 2.200530 3.268539 3.841684 16 H 4.346940 3.822290 4.814703 6.379548 6.379547 17 H 3.509923 4.460684 4.264411 4.210767 3.359820 18 H 4.015148 3.761911 2.514351 3.359821 4.210769 19 H 2.916715 2.274219 4.070764 5.656826 5.656825 20 O 2.927084 3.479867 4.357294 5.172404 4.549176 21 O 3.484737 2.589538 2.798004 4.549177 5.172404 22 H 2.190471 1.769638 2.513395 3.312600 4.127948 23 H 1.103598 2.922735 4.181969 4.127956 3.312608 11 12 13 14 15 11 H 0.000000 12 H 2.525065 0.000000 13 C 3.954422 2.840895 0.000000 14 C 2.200530 2.778896 2.353563 0.000000 15 C 3.513798 3.369996 2.353564 1.557469 0.000000 16 H 4.814701 3.822278 1.099420 3.158157 3.158157 17 H 2.514352 3.761906 3.118011 1.106728 2.249328 18 H 4.264411 4.460676 3.118011 2.249327 1.106728 19 H 4.070761 2.274207 1.099131 2.943600 2.943600 20 O 2.798002 2.589530 1.438562 1.443909 2.385640 21 O 4.357292 3.479856 1.438562 2.385640 1.443909 22 H 4.181964 2.922739 4.344442 3.976546 3.493111 23 H 2.513393 1.769637 4.344435 3.493110 3.976545 16 17 18 19 20 16 H 0.000000 17 H 3.667647 0.000000 18 H 3.667646 2.462089 0.000000 19 H 1.859708 3.879596 3.879596 0.000000 20 O 2.054606 2.020176 3.127653 2.082181 0.000000 21 O 2.054606 3.127654 2.020176 2.082181 2.315555 22 H 5.405016 4.972881 4.361311 3.884487 4.566506 23 H 5.405010 4.361311 4.972883 3.884479 3.934993 21 22 23 21 O 0.000000 22 H 3.934997 0.000000 23 H 4.566502 2.318567 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693576 0.772080 1.424230 2 6 0 -0.792998 1.302406 -0.029673 3 6 0 -2.021422 0.671027 -0.658884 4 6 0 -2.021421 -0.671032 -0.658882 5 6 0 -0.792996 -1.302407 -0.029669 6 6 0 -0.693571 -0.772077 1.424232 7 1 0 0.225095 1.166841 1.894060 8 1 0 -0.818347 2.409181 -0.040821 9 1 0 -2.801957 1.308270 -1.042506 10 1 0 -2.801954 -1.308277 -1.042502 11 1 0 -0.818343 -2.409181 -0.040815 12 1 0 0.225106 -1.166831 1.894058 13 6 0 2.294684 0.000001 0.336486 14 6 0 0.417704 -0.778735 -0.850855 15 6 0 0.417703 0.778734 -0.850856 16 1 0 3.349697 0.000001 0.027178 17 1 0 0.455925 -1.231046 -1.860211 18 1 0 0.455924 1.231043 -1.860213 19 1 0 2.119099 0.000002 1.421502 20 8 0 1.675353 -1.157777 -0.251255 21 8 0 1.675351 1.157778 -0.251256 22 1 0 -1.540265 1.159283 2.016785 23 1 0 -1.540254 -1.159284 2.016792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948902 1.1848355 1.0821041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10531 -1.04687 -0.97064 -0.95940 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76131 Alpha occ. eigenvalues -- -0.66503 -0.64967 -0.63610 -0.61519 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55613 -0.51822 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48783 -0.47041 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41379 -0.38130 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08031 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13406 0.13937 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20909 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122115 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172516 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122115 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256635 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853451 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853451 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.770472 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.897352 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897352 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867841 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862245 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862245 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.888599 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486854 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.486854 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866134 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866134 Mulliken charges: 1 1 C -0.256635 2 C -0.122115 3 C -0.172516 4 C -0.172516 5 C -0.122115 6 C -0.256635 7 H 0.140867 8 H 0.139891 9 H 0.146549 10 H 0.146549 11 H 0.139891 12 H 0.140867 13 C 0.229528 14 C 0.102648 15 C 0.102648 16 H 0.132159 17 H 0.137755 18 H 0.137755 19 H 0.111401 20 O -0.486854 21 O -0.486854 22 H 0.133866 23 H 0.133866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018098 2 C 0.017775 3 C -0.025967 4 C -0.025967 5 C 0.017776 6 C 0.018098 13 C 0.473088 14 C 0.240403 15 C 0.240403 20 O -0.486854 21 O -0.486854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6027 Y= 0.0000 Z= 0.4159 Tot= 1.6558 N-N= 3.891738307889D+02 E-N=-7.019012289285D+02 KE=-3.769881230089D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.7320727349,0.7712539456,1.4339841479|C,-0.81324 98677,1.3026352804,-0.0206664807|C,-2.0339152247,0.6720384992,-0.66556 67643|C,-2.0342702363,-0.6700198257,-0.6665185405|C,-0.8139390577,-1.3 021766445,-0.022514468|C,-0.7324774781,-0.7729025881,1.4328882962|H,0. 1807851141,1.1654306676,1.91549203|H,-0.8381646438,2.4094244192,-0.031 3429265|H,-2.8094453477,1.3097665051,-1.0584204477|H,-2.8101375011,-1. 3067792586,-1.0602770388|H,-0.8394394254,-2.4089361022,-0.0347609844|H ,0.1801760586,-1.1682411994,1.913831551|C,2.2692896303,-0.0008749965,0 .3829681579|C,0.4070268327,-0.7782561189,-0.828195234|C,0.4074392763,0 .7792121205,-0.8270892504|H,3.3280707437,-0.0009452683,0.086814782|H,0 .4576871293,-1.229863711,-1.8373189823|H,0.4583403922,1.2322250816,-1. 8355711321|H,2.0802133311,-0.0015939255,1.4657143319|O,1.6570142888,-1 .1580672044,-0.2132587758|O,1.6576276578,1.1574870396,-0.2116142862|H, -1.5859683388,1.1582698857,2.0162297707|H,-1.5865725987,-1.1602966014, 2.014589244||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=3.1 91e-009|RMSF=2.087e-005|Dipole=-0.6325375,0.0000571,0.1557828|PG=C01 [ X(C9H12O2)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:24:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7320727349,0.7712539456,1.4339841479 C,0,-0.8132498677,1.3026352804,-0.0206664807 C,0,-2.0339152247,0.6720384992,-0.6655667643 C,0,-2.0342702363,-0.6700198257,-0.6665185405 C,0,-0.8139390577,-1.3021766445,-0.022514468 C,0,-0.7324774781,-0.7729025881,1.4328882962 H,0,0.1807851141,1.1654306676,1.91549203 H,0,-0.8381646438,2.4094244192,-0.0313429265 H,0,-2.8094453477,1.3097665051,-1.0584204477 H,0,-2.8101375011,-1.3067792586,-1.0602770388 H,0,-0.8394394254,-2.4089361022,-0.0347609844 H,0,0.1801760586,-1.1682411994,1.913831551 C,0,2.2692896303,-0.0008749965,0.3829681579 C,0,0.4070268327,-0.7782561189,-0.828195234 C,0,0.4074392763,0.7792121205,-0.8270892504 H,0,3.3280707437,-0.0009452683,0.086814782 H,0,0.4576871293,-1.229863711,-1.8373189823 H,0,0.4583403922,1.2322250816,-1.8355711321 H,0,2.0802133311,-0.0015939255,1.4657143319 O,0,1.6570142888,-1.1580672044,-0.2132587758 O,0,1.6576276578,1.1574870396,-0.2116142862 H,0,-1.5859683388,1.1582698857,2.0162297707 H,0,-1.5865725987,-1.1602966014,2.014589244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5442 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1048 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1036 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5178 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5538 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3421 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0782 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5178 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5508 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1071 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.5538 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1048 calculate D2E/DX2 analytically ! ! R16 R(6,23) 1.1036 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0991 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(13,21) 1.4386 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5575 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.1067 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.4439 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.1067 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.4439 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.997 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.2577 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 109.5248 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.9356 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 110.5397 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 106.5145 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.3553 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.6569 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.285 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 113.1512 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 105.7444 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 110.4527 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.582 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 119.1809 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 126.2305 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.582 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 126.2305 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 119.1809 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 107.3554 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 113.1512 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 105.7444 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.6569 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 109.2849 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 110.4527 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.9971 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.9356 calculate D2E/DX2 analytically ! ! A27 A(1,6,23) 110.5397 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.2576 calculate D2E/DX2 analytically ! ! A29 A(5,6,23) 109.5249 calculate D2E/DX2 analytically ! ! A30 A(12,6,23) 106.5145 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 115.5324 calculate D2E/DX2 analytically ! ! A32 A(16,13,20) 107.3488 calculate D2E/DX2 analytically ! ! A33 A(16,13,21) 107.3488 calculate D2E/DX2 analytically ! ! A34 A(19,13,20) 109.5445 calculate D2E/DX2 analytically ! ! A35 A(19,13,21) 109.5446 calculate D2E/DX2 analytically ! ! A36 A(20,13,21) 107.1849 calculate D2E/DX2 analytically ! ! A37 A(5,14,15) 109.6955 calculate D2E/DX2 analytically ! ! A38 A(5,14,17) 111.7875 calculate D2E/DX2 analytically ! ! A39 A(5,14,20) 111.7605 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 114.1227 calculate D2E/DX2 analytically ! ! A41 A(15,14,20) 105.2192 calculate D2E/DX2 analytically ! ! A42 A(17,14,20) 103.9668 calculate D2E/DX2 analytically ! ! A43 A(2,15,14) 109.6955 calculate D2E/DX2 analytically ! ! A44 A(2,15,18) 111.7875 calculate D2E/DX2 analytically ! ! A45 A(2,15,21) 111.7606 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 114.1226 calculate D2E/DX2 analytically ! ! A47 A(14,15,21) 105.2192 calculate D2E/DX2 analytically ! ! A48 A(18,15,21) 103.9668 calculate D2E/DX2 analytically ! ! A49 A(13,20,14) 109.4735 calculate D2E/DX2 analytically ! ! A50 A(13,21,15) 109.4736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 54.7231 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.6434 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -59.5158 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.7231 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -59.3566 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 62.4842 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) -66.9581 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,8) 56.9622 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 178.803 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 120.9978 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,23) -121.0747 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -120.9983 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -0.0003 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,23) 117.9272 calculate D2E/DX2 analytically ! ! D16 D(22,1,6,5) 121.0742 calculate D2E/DX2 analytically ! ! D17 D(22,1,6,12) -117.9278 calculate D2E/DX2 analytically ! ! D18 D(22,1,6,23) -0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -57.5232 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 121.6004 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -179.908 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.7844 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,4) 59.0677 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,9) -121.8087 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,14) 59.3318 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,18) -173.0378 calculate D2E/DX2 analytically ! ! D27 D(1,2,15,21) -56.9704 calculate D2E/DX2 analytically ! ! D28 D(3,2,15,14) -55.9452 calculate D2E/DX2 analytically ! ! D29 D(3,2,15,18) 71.6852 calculate D2E/DX2 analytically ! ! D30 D(3,2,15,21) -172.2474 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,14) -178.7044 calculate D2E/DX2 analytically ! ! D32 D(8,2,15,18) -51.074 calculate D2E/DX2 analytically ! ! D33 D(8,2,15,21) 64.9934 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 179.0515 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -179.0514 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 57.5231 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 179.908 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,14) -59.0677 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -121.6005 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 0.7843 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,14) 121.8086 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7227 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -176.7227 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,23) 66.9585 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -178.6431 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 59.3569 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,23) -56.9619 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 59.5162 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -62.4838 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,23) -178.8026 calculate D2E/DX2 analytically ! ! D53 D(4,5,14,15) 55.9453 calculate D2E/DX2 analytically ! ! D54 D(4,5,14,17) -71.6851 calculate D2E/DX2 analytically ! ! D55 D(4,5,14,20) 172.2475 calculate D2E/DX2 analytically ! ! D56 D(6,5,14,15) -59.3318 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,17) 173.0378 calculate D2E/DX2 analytically ! ! D58 D(6,5,14,20) 56.9704 calculate D2E/DX2 analytically ! ! D59 D(11,5,14,15) 178.7045 calculate D2E/DX2 analytically ! ! D60 D(11,5,14,17) 51.0741 calculate D2E/DX2 analytically ! ! D61 D(11,5,14,20) -64.9933 calculate D2E/DX2 analytically ! ! D62 D(16,13,20,14) -133.5116 calculate D2E/DX2 analytically ! ! D63 D(19,13,20,14) 100.3262 calculate D2E/DX2 analytically ! ! D64 D(21,13,20,14) -18.4487 calculate D2E/DX2 analytically ! ! D65 D(16,13,21,15) 133.5116 calculate D2E/DX2 analytically ! ! D66 D(19,13,21,15) -100.3262 calculate D2E/DX2 analytically ! ! D67 D(20,13,21,15) 18.4487 calculate D2E/DX2 analytically ! ! D68 D(5,14,15,2) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(5,14,15,18) -126.3166 calculate D2E/DX2 analytically ! ! D70 D(5,14,15,21) 120.362 calculate D2E/DX2 analytically ! ! D71 D(17,14,15,2) 126.3164 calculate D2E/DX2 analytically ! ! D72 D(17,14,15,18) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(17,14,15,21) -113.3215 calculate D2E/DX2 analytically ! ! D74 D(20,14,15,2) -120.362 calculate D2E/DX2 analytically ! ! D75 D(20,14,15,18) 113.3215 calculate D2E/DX2 analytically ! ! D76 D(20,14,15,21) 0.0 calculate D2E/DX2 analytically ! ! D77 D(5,14,20,13) -107.7662 calculate D2E/DX2 analytically ! ! D78 D(15,14,20,13) 11.2243 calculate D2E/DX2 analytically ! ! D79 D(17,14,20,13) 131.4968 calculate D2E/DX2 analytically ! ! D80 D(2,15,21,13) 107.7662 calculate D2E/DX2 analytically ! ! D81 D(14,15,21,13) -11.2243 calculate D2E/DX2 analytically ! ! D82 D(18,15,21,13) -131.4967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732073 0.771254 1.433984 2 6 0 -0.813250 1.302635 -0.020666 3 6 0 -2.033915 0.672038 -0.665567 4 6 0 -2.034270 -0.670020 -0.666519 5 6 0 -0.813939 -1.302177 -0.022514 6 6 0 -0.732477 -0.772903 1.432888 7 1 0 0.180785 1.165431 1.915492 8 1 0 -0.838165 2.409424 -0.031343 9 1 0 -2.809445 1.309767 -1.058420 10 1 0 -2.810138 -1.306779 -1.060277 11 1 0 -0.839439 -2.408936 -0.034761 12 1 0 0.180176 -1.168241 1.913832 13 6 0 2.269290 -0.000875 0.382968 14 6 0 0.407027 -0.778256 -0.828195 15 6 0 0.407439 0.779212 -0.827089 16 1 0 3.328071 -0.000945 0.086815 17 1 0 0.457687 -1.229864 -1.837319 18 1 0 0.458340 1.232225 -1.835571 19 1 0 2.080213 -0.001594 1.465714 20 8 0 1.657014 -1.158067 -0.213259 21 8 0 1.657628 1.157487 -0.211614 22 1 0 -1.585968 1.158270 2.016230 23 1 0 -1.586573 -1.160297 2.014589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550795 0.000000 3 C 2.472398 1.517752 0.000000 4 C 2.860961 2.408191 1.342059 0.000000 5 C 2.535193 2.604813 2.408191 1.517752 0.000000 6 C 1.544157 2.535193 2.860963 2.472399 1.550795 7 H 1.104778 2.180743 3.436597 3.865505 3.291570 8 H 2.200464 1.107121 2.202401 3.364089 3.711691 9 H 3.289005 2.249840 1.078183 2.161952 3.446359 10 H 3.854596 3.446360 2.161952 1.078183 2.249840 11 H 3.504618 3.711691 3.364089 2.202401 1.107121 12 H 2.196382 3.291566 3.865505 3.436598 2.180743 13 C 3.272460 3.371070 4.479934 4.479934 3.371068 14 C 2.969172 2.543872 2.843941 2.449038 1.553825 15 C 2.531996 1.553825 2.449038 2.843941 2.543872 16 H 4.346944 4.342973 5.456178 5.456177 4.342971 17 H 4.015149 3.365867 3.346389 2.809635 2.217155 18 H 3.509924 2.217155 2.809637 3.346390 3.365867 19 H 2.916720 3.504636 4.682114 4.682113 3.504634 20 O 3.484742 3.492041 4.144494 3.750895 2.482491 21 O 2.927087 2.482492 3.750896 4.144494 3.492040 22 H 1.103598 2.183319 2.762084 3.277309 3.287294 23 H 2.190470 3.287298 3.277317 2.762090 2.183320 6 7 8 9 10 6 C 0.000000 7 H 2.196381 0.000000 8 H 3.504618 2.525063 0.000000 9 H 3.854598 4.219771 2.479936 0.000000 10 H 3.289007 4.890055 4.330999 2.616547 0.000000 11 H 2.200464 4.197671 4.818362 4.330999 2.479936 12 H 1.104778 2.333673 4.197668 4.890055 4.219774 13 C 3.272455 2.840906 3.954424 5.439571 5.439570 14 C 2.531995 3.370003 3.513799 3.841684 3.268539 15 C 2.969170 2.778901 2.200530 3.268539 3.841684 16 H 4.346940 3.822290 4.814703 6.379548 6.379547 17 H 3.509923 4.460684 4.264411 4.210767 3.359820 18 H 4.015148 3.761911 2.514351 3.359821 4.210769 19 H 2.916715 2.274219 4.070764 5.656826 5.656825 20 O 2.927084 3.479867 4.357294 5.172404 4.549176 21 O 3.484737 2.589538 2.798004 4.549177 5.172404 22 H 2.190471 1.769638 2.513395 3.312600 4.127948 23 H 1.103598 2.922735 4.181969 4.127956 3.312608 11 12 13 14 15 11 H 0.000000 12 H 2.525065 0.000000 13 C 3.954422 2.840895 0.000000 14 C 2.200530 2.778896 2.353563 0.000000 15 C 3.513798 3.369996 2.353564 1.557469 0.000000 16 H 4.814701 3.822278 1.099420 3.158157 3.158157 17 H 2.514352 3.761906 3.118011 1.106728 2.249328 18 H 4.264411 4.460676 3.118011 2.249327 1.106728 19 H 4.070761 2.274207 1.099131 2.943600 2.943600 20 O 2.798002 2.589530 1.438562 1.443909 2.385640 21 O 4.357292 3.479856 1.438562 2.385640 1.443909 22 H 4.181964 2.922739 4.344442 3.976546 3.493111 23 H 2.513393 1.769637 4.344435 3.493110 3.976545 16 17 18 19 20 16 H 0.000000 17 H 3.667647 0.000000 18 H 3.667646 2.462089 0.000000 19 H 1.859708 3.879596 3.879596 0.000000 20 O 2.054606 2.020176 3.127653 2.082181 0.000000 21 O 2.054606 3.127654 2.020176 2.082181 2.315555 22 H 5.405016 4.972881 4.361311 3.884487 4.566506 23 H 5.405010 4.361311 4.972883 3.884479 3.934993 21 22 23 21 O 0.000000 22 H 3.934997 0.000000 23 H 4.566502 2.318567 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693576 0.772080 1.424230 2 6 0 -0.792998 1.302406 -0.029673 3 6 0 -2.021422 0.671027 -0.658884 4 6 0 -2.021421 -0.671032 -0.658882 5 6 0 -0.792996 -1.302407 -0.029669 6 6 0 -0.693571 -0.772077 1.424232 7 1 0 0.225095 1.166841 1.894060 8 1 0 -0.818347 2.409181 -0.040821 9 1 0 -2.801957 1.308270 -1.042506 10 1 0 -2.801954 -1.308277 -1.042502 11 1 0 -0.818343 -2.409181 -0.040815 12 1 0 0.225106 -1.166831 1.894058 13 6 0 2.294684 0.000001 0.336486 14 6 0 0.417704 -0.778735 -0.850855 15 6 0 0.417703 0.778734 -0.850856 16 1 0 3.349697 0.000001 0.027178 17 1 0 0.455925 -1.231046 -1.860211 18 1 0 0.455924 1.231043 -1.860213 19 1 0 2.119099 0.000002 1.421502 20 8 0 1.675353 -1.157777 -0.251255 21 8 0 1.675351 1.157778 -0.251256 22 1 0 -1.540265 1.159283 2.016785 23 1 0 -1.540254 -1.159284 2.016792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948902 1.1848355 1.0821041 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1738307889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Exo\IRC\optimised irc product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113671552079 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16225 -1.10531 -1.04687 -0.97064 -0.95940 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76131 Alpha occ. eigenvalues -- -0.66503 -0.64967 -0.63610 -0.61519 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55613 -0.51822 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49214 -0.48783 -0.47041 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41379 -0.38130 -0.38062 -0.35622 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08031 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12540 0.13406 0.13937 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18615 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20909 Alpha virt. eigenvalues -- 0.22150 0.22224 0.22338 0.22458 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256635 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122115 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172516 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122115 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256635 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853451 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853451 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859133 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.770472 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.897352 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.897352 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867841 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862245 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862245 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.888599 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486854 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.486854 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866134 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866134 Mulliken charges: 1 1 C -0.256635 2 C -0.122115 3 C -0.172516 4 C -0.172516 5 C -0.122115 6 C -0.256635 7 H 0.140867 8 H 0.139891 9 H 0.146549 10 H 0.146549 11 H 0.139891 12 H 0.140867 13 C 0.229528 14 C 0.102648 15 C 0.102648 16 H 0.132159 17 H 0.137755 18 H 0.137755 19 H 0.111401 20 O -0.486854 21 O -0.486854 22 H 0.133866 23 H 0.133866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018098 2 C 0.017775 3 C -0.025967 4 C -0.025967 5 C 0.017776 6 C 0.018098 13 C 0.473088 14 C 0.240403 15 C 0.240403 20 O -0.486854 21 O -0.486854 APT charges: 1 1 C -0.254556 2 C -0.125154 3 C -0.194434 4 C -0.194434 5 C -0.125154 6 C -0.254556 7 H 0.132288 8 H 0.124166 9 H 0.168840 10 H 0.168840 11 H 0.124166 12 H 0.132288 13 C 0.477947 14 C 0.263376 15 C 0.263376 16 H 0.104443 17 H 0.093370 18 H 0.093370 19 H 0.041655 20 O -0.647384 21 O -0.647384 22 H 0.127450 23 H 0.127450 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005182 2 C -0.000988 3 C -0.025594 4 C -0.025594 5 C -0.000988 6 C 0.005182 13 C 0.624046 14 C 0.356746 15 C 0.356746 20 O -0.647384 21 O -0.647384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6027 Y= 0.0000 Z= 0.4159 Tot= 1.6558 N-N= 3.891738307889D+02 E-N=-7.019012289262D+02 KE=-3.769881230172D+01 Exact polarizability: 71.195 0.000 75.885 6.265 0.000 53.326 Approx polarizability: 51.224 0.000 61.837 7.416 0.000 38.402 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 --- -0.1532 -0.1181 -0.0025 2.7914 3.1969 3.4884 Low frequencies --- 104.0405 155.9018 226.4429 Diagonal vibrational polarizability: 13.9865426 5.5431313 18.8718684 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 -- 104.0405 155.9018 226.4429 Red. masses -- 5.0758 2.3788 4.3515 Frc consts -- 0.0324 0.0341 0.1315 IR Inten -- 0.1638 15.2558 7.4644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 4 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 5 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 6 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 7 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.29 0.01 -0.27 8 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 10 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 11 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 12 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 13 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 14 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 15 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 16 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 17 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 18 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 19 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.10 0.00 0.10 20 8 0.06 -0.04 -0.29 0.04 0.03 -0.10 -0.12 -0.02 0.18 21 8 -0.06 -0.04 0.29 0.04 -0.03 -0.10 -0.12 0.02 0.18 22 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.32 0.00 0.03 23 1 0.14 0.10 0.10 0.05 0.00 0.01 0.32 0.00 0.03 4 5 6 A A A Frequencies -- 230.7756 332.7035 349.4743 Red. masses -- 1.8277 4.4805 2.8156 Frc consts -- 0.0573 0.2922 0.2026 IR Inten -- 0.2260 0.6216 2.4487 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 2 6 0.00 -0.01 -0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 3 6 -0.01 -0.03 0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 4 6 0.01 -0.03 -0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 5 6 0.00 -0.01 0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 6 6 -0.17 0.01 0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 7 1 0.37 -0.18 -0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 8 1 -0.03 -0.01 -0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 9 1 -0.03 -0.04 0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 10 1 0.03 -0.04 -0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 11 1 0.03 -0.01 0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 12 1 -0.37 -0.18 0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 13 6 0.00 0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 14 6 0.00 0.00 0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 15 6 0.00 0.00 -0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 16 1 0.00 0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 17 1 -0.02 -0.01 0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 18 1 0.02 -0.01 -0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 19 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 20 8 0.04 0.02 -0.05 0.20 0.03 -0.09 0.08 0.01 0.01 21 8 -0.04 0.02 0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 22 1 0.40 0.22 0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 23 1 -0.40 0.22 -0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 7 8 9 A A A Frequencies -- 371.7819 457.1505 534.4705 Red. masses -- 3.4006 4.1071 3.2030 Frc consts -- 0.2769 0.5057 0.5391 IR Inten -- 0.6519 2.3265 0.0184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 2 6 -0.07 0.03 0.06 0.17 0.03 0.01 0.14 -0.06 -0.06 3 6 -0.12 0.01 0.20 0.17 0.00 0.09 0.02 -0.07 0.15 4 6 0.12 0.01 -0.20 0.17 0.00 0.09 -0.02 -0.07 -0.15 5 6 0.07 0.03 -0.06 0.17 -0.03 0.01 -0.14 -0.06 0.06 6 6 0.02 0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 7 1 -0.02 0.14 0.05 -0.21 0.02 0.28 -0.11 0.05 0.13 8 1 -0.02 0.03 -0.05 0.25 0.03 0.04 0.14 -0.06 -0.11 9 1 -0.29 -0.02 0.49 0.13 -0.02 0.13 -0.07 0.01 0.46 10 1 0.29 -0.02 -0.49 0.13 0.02 0.13 0.07 0.01 -0.46 11 1 0.02 0.03 0.05 0.25 -0.03 0.04 -0.14 -0.06 0.11 12 1 0.02 0.14 -0.05 -0.21 -0.02 0.28 0.11 0.05 -0.13 13 6 0.00 -0.03 0.00 -0.13 0.00 -0.06 0.00 0.04 0.00 14 6 0.08 -0.06 -0.03 0.00 0.00 -0.16 -0.12 -0.01 0.05 15 6 -0.08 -0.06 0.03 0.00 0.00 -0.16 0.12 -0.01 -0.05 16 1 0.00 0.03 0.00 -0.16 0.00 -0.16 0.00 -0.09 0.00 17 1 0.14 -0.05 -0.03 0.00 -0.03 -0.14 -0.21 -0.07 0.07 18 1 -0.14 -0.05 0.03 0.00 0.03 -0.14 0.21 -0.07 -0.07 19 1 0.00 -0.02 0.00 -0.04 0.00 -0.04 0.00 0.01 0.00 20 8 0.05 -0.08 0.04 -0.15 -0.04 0.04 -0.08 0.10 -0.05 21 8 -0.05 -0.08 -0.04 -0.15 0.04 0.04 0.08 0.10 0.05 22 1 -0.01 0.09 0.10 -0.25 -0.02 -0.19 -0.13 0.01 -0.22 23 1 0.01 0.09 -0.10 -0.25 0.02 -0.19 0.13 0.01 0.22 10 11 12 A A A Frequencies -- 570.4933 622.2395 691.0572 Red. masses -- 4.4275 6.3784 7.2697 Frc consts -- 0.8490 1.4550 2.0455 IR Inten -- 0.1527 3.0304 0.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.18 -0.01 0.04 -0.20 -0.01 0.00 0.00 2 6 0.09 -0.05 0.15 -0.02 0.35 -0.02 0.00 0.04 0.02 3 6 0.18 -0.12 -0.02 0.16 0.01 0.08 0.04 0.00 0.02 4 6 -0.18 -0.12 0.02 0.16 -0.01 0.08 0.04 0.00 0.02 5 6 -0.09 -0.05 -0.15 -0.02 -0.35 -0.02 0.00 -0.04 0.02 6 6 -0.03 0.17 -0.18 -0.01 -0.04 -0.20 -0.01 0.00 0.00 7 1 -0.01 0.11 0.28 0.03 -0.09 -0.16 -0.02 -0.01 0.03 8 1 0.04 -0.05 0.00 -0.08 0.33 -0.06 0.06 0.04 0.03 9 1 0.37 0.00 -0.21 -0.01 -0.17 0.09 0.07 -0.03 -0.10 10 1 -0.37 0.00 0.21 -0.01 0.17 0.09 0.07 0.03 -0.10 11 1 -0.04 -0.05 0.00 -0.08 -0.33 -0.06 0.06 -0.04 0.03 12 1 0.01 0.11 -0.28 0.03 0.09 -0.16 -0.02 0.01 0.03 13 6 0.00 0.06 0.00 -0.02 0.00 -0.02 0.23 0.00 0.20 14 6 0.00 -0.07 -0.09 -0.10 -0.04 0.19 -0.13 0.07 -0.12 15 6 0.00 -0.07 0.09 -0.10 0.04 0.19 -0.13 -0.07 -0.12 16 1 0.00 0.06 0.00 -0.02 0.00 -0.01 0.19 0.00 -0.04 17 1 0.11 -0.02 -0.10 -0.09 0.20 0.07 0.06 -0.17 0.00 18 1 -0.11 -0.02 0.10 -0.09 -0.20 0.07 0.06 0.17 0.00 19 1 0.00 0.04 0.00 -0.04 0.00 -0.02 0.57 0.00 0.24 20 8 0.01 0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 -0.02 21 8 -0.01 0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 -0.02 22 1 0.01 0.14 0.17 0.03 -0.07 -0.07 -0.03 -0.01 -0.02 23 1 -0.01 0.14 -0.17 0.03 0.07 -0.07 -0.03 0.01 -0.02 13 14 15 A A A Frequencies -- 748.8270 793.6771 826.8820 Red. masses -- 5.6996 1.2884 1.5250 Frc consts -- 1.8830 0.4782 0.6144 IR Inten -- 0.9772 19.1081 58.5732 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 2 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 3 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 4 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 5 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 6 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 7 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 8 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 9 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 10 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 11 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 12 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 13 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 15 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 16 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 17 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 18 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 19 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 20 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 21 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 22 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 23 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 16 17 18 A A A Frequencies -- 894.9844 907.2407 924.2311 Red. masses -- 3.4111 2.5140 2.9683 Frc consts -- 1.6098 1.2192 1.4939 IR Inten -- 22.4003 19.2312 13.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 2 6 -0.03 -0.06 0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 3 6 -0.11 0.03 -0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 4 6 0.11 0.03 0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 5 6 0.03 -0.06 -0.02 0.09 0.11 -0.02 0.03 0.25 0.00 6 6 0.00 0.03 -0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 7 1 -0.01 -0.01 0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 8 1 -0.01 -0.07 0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 9 1 -0.09 -0.09 -0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 10 1 0.09 -0.09 0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 11 1 0.01 -0.07 -0.07 0.32 0.09 -0.18 0.03 0.21 0.06 12 1 0.01 -0.01 -0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 13 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 14 6 -0.04 0.03 0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 15 6 0.04 0.03 -0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 16 1 0.00 -0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 17 1 -0.10 -0.23 0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 18 1 0.10 -0.23 -0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 19 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 8 -0.02 0.05 -0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 21 8 0.02 0.05 0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 22 1 0.02 -0.06 0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 23 1 -0.02 -0.06 -0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 19 20 21 A A A Frequencies -- 955.5071 965.2696 969.1251 Red. masses -- 1.5817 1.8177 2.3830 Frc consts -- 0.8508 0.9979 1.3187 IR Inten -- 0.1837 0.6624 8.4708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.03 0.10 0.00 0.06 0.01 0.14 0.15 2 6 -0.01 -0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 3 6 0.09 0.01 -0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 4 6 -0.09 0.01 0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 5 6 0.01 -0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 6 6 0.08 0.01 -0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 7 1 0.07 0.02 -0.23 -0.07 -0.11 0.40 0.00 0.17 0.09 8 1 0.00 -0.02 0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 9 1 -0.19 0.06 0.54 -0.34 -0.18 0.23 -0.06 -0.10 -0.12 10 1 0.19 0.06 -0.54 0.34 -0.18 -0.23 -0.06 0.10 -0.12 11 1 0.00 -0.02 -0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 12 1 -0.07 0.02 0.23 0.07 -0.11 -0.40 0.00 -0.17 0.09 13 6 0.00 -0.02 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 14 6 -0.02 0.01 0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 15 6 0.02 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 16 1 0.00 -0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 17 1 -0.01 -0.01 0.03 -0.11 0.02 -0.04 0.11 0.29 -0.12 18 1 0.01 -0.01 -0.03 0.11 0.02 0.04 0.11 -0.29 -0.12 19 1 0.00 0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.02 20 8 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 21 8 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 22 1 0.11 -0.01 0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 23 1 -0.11 -0.01 -0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 22 23 24 A A A Frequencies -- 991.9567 994.6756 1035.6608 Red. masses -- 1.5925 1.8495 2.0487 Frc consts -- 0.9232 1.0781 1.2947 IR Inten -- 3.7384 44.7336 5.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.06 -0.01 0.05 0.01 -0.04 0.01 2 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.04 0.09 0.04 3 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 0.03 -0.06 4 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.06 5 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 -0.09 0.04 6 6 0.00 0.02 -0.02 0.06 -0.01 -0.05 0.01 0.04 0.01 7 1 0.00 -0.02 0.00 0.05 -0.03 -0.12 0.02 -0.23 0.17 8 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.39 0.09 0.26 9 1 -0.01 0.01 0.04 0.07 -0.01 -0.16 -0.08 0.08 0.00 10 1 -0.01 -0.01 0.04 -0.07 -0.01 0.16 -0.08 -0.08 0.00 11 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.39 -0.09 0.26 12 1 0.00 0.02 0.00 -0.05 -0.03 0.12 0.02 0.23 0.17 13 6 0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 0.11 14 6 -0.05 0.05 -0.02 -0.08 0.00 0.01 -0.05 0.04 -0.06 15 6 -0.05 -0.05 -0.02 0.08 0.00 -0.01 -0.05 -0.04 -0.06 16 1 0.31 0.00 0.66 0.00 0.61 0.00 -0.02 0.00 -0.10 17 1 -0.06 0.00 0.00 -0.36 0.09 -0.03 -0.12 0.23 -0.14 18 1 -0.06 0.00 0.00 0.36 0.09 0.03 -0.12 -0.23 -0.14 19 1 -0.58 0.00 -0.17 0.00 -0.18 0.00 0.28 0.00 0.12 20 8 -0.02 -0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 21 8 -0.02 0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 22 1 -0.01 -0.05 -0.01 0.08 -0.06 0.24 0.02 0.03 -0.02 23 1 -0.01 0.05 -0.01 -0.08 -0.06 -0.24 0.02 -0.03 -0.02 25 26 27 A A A Frequencies -- 1048.9317 1056.3091 1075.1273 Red. masses -- 2.2637 1.2783 2.3603 Frc consts -- 1.4674 0.8403 1.6075 IR Inten -- 5.2236 0.0073 20.0451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 2 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 -0.06 -0.01 0.03 3 6 0.10 -0.01 0.04 -0.02 0.00 0.01 0.04 0.01 0.00 4 6 0.10 0.01 0.04 0.02 0.00 -0.01 -0.04 0.01 0.00 5 6 -0.08 0.05 0.01 -0.01 0.01 0.02 0.06 -0.01 -0.03 6 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 7 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 -0.05 0.16 0.01 8 1 -0.02 -0.05 -0.06 0.07 0.00 -0.09 -0.38 -0.01 0.17 9 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 0.12 0.19 0.11 10 1 -0.04 0.18 0.03 0.03 -0.05 0.05 -0.12 0.19 -0.11 11 1 -0.02 0.05 -0.06 -0.07 0.00 0.09 0.38 -0.01 -0.17 12 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 0.05 0.16 -0.01 13 6 0.10 0.00 0.13 0.00 0.01 0.00 0.00 0.19 0.00 14 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 15 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 16 1 0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 17 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 -0.17 0.00 0.03 18 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 0.17 0.00 -0.03 19 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 20 8 -0.01 -0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 21 8 -0.01 0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 22 1 -0.03 -0.29 0.15 0.02 0.00 0.05 -0.05 -0.06 -0.08 23 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 0.05 -0.06 0.08 28 29 30 A A A Frequencies -- 1085.1820 1089.9457 1093.1680 Red. masses -- 1.5622 1.2780 1.5820 Frc consts -- 1.0839 0.8945 1.1139 IR Inten -- 6.3801 1.9462 10.2978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.03 -0.01 0.02 -0.01 -0.06 0.01 -0.02 2 6 -0.02 0.02 -0.04 -0.01 0.03 0.03 0.05 0.01 0.03 3 6 0.00 0.01 0.01 -0.02 0.02 -0.02 -0.02 -0.03 -0.01 4 6 0.00 -0.01 0.01 -0.02 -0.02 -0.02 0.02 -0.03 0.01 5 6 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 -0.05 0.01 -0.03 6 6 -0.01 0.11 0.03 -0.01 -0.02 -0.01 0.06 0.01 0.02 7 1 -0.01 0.05 -0.07 -0.02 0.18 -0.13 0.04 -0.12 -0.07 8 1 0.00 0.01 0.30 0.47 0.03 -0.05 0.50 0.03 0.19 9 1 -0.09 -0.15 -0.09 -0.06 -0.03 0.00 -0.13 -0.20 -0.07 10 1 -0.09 0.15 -0.09 -0.06 0.03 0.00 0.13 -0.20 0.07 11 1 0.00 -0.01 0.30 0.47 -0.03 -0.05 -0.50 0.03 -0.19 12 1 -0.01 -0.05 -0.07 -0.02 -0.18 -0.13 -0.04 -0.12 0.07 13 6 -0.04 0.00 -0.05 -0.08 0.00 -0.05 0.00 0.07 0.00 14 6 0.07 0.00 0.01 0.03 0.05 0.00 0.08 0.00 0.05 15 6 0.07 0.00 0.01 0.03 -0.05 0.00 -0.08 0.00 -0.05 16 1 -0.03 0.00 -0.02 -0.08 0.00 -0.11 0.00 -0.15 0.00 17 1 0.27 0.43 -0.17 0.04 -0.27 0.15 0.11 0.20 -0.05 18 1 0.27 -0.43 -0.17 0.04 0.27 0.15 -0.11 0.20 0.05 19 1 -0.11 0.00 -0.05 -0.04 0.00 -0.04 0.00 -0.02 0.00 20 8 -0.02 0.05 0.00 0.02 0.02 0.01 -0.04 -0.02 -0.03 21 8 -0.02 -0.05 0.00 0.02 -0.02 0.01 0.04 -0.02 0.03 22 1 0.01 -0.18 0.12 0.01 -0.25 0.19 0.06 0.20 0.00 23 1 0.01 0.18 0.12 0.01 0.25 0.19 -0.06 0.20 0.00 31 32 33 A A A Frequencies -- 1116.6325 1130.2138 1136.2681 Red. masses -- 1.5775 1.3684 1.1387 Frc consts -- 1.1589 1.0299 0.8662 IR Inten -- 0.9406 26.5005 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 -0.02 0.05 -0.03 0.07 0.00 0.00 2 6 0.00 -0.01 -0.09 0.03 0.03 0.05 0.01 0.01 -0.01 3 6 0.02 0.01 0.02 -0.04 0.00 -0.02 0.00 -0.01 0.00 4 6 -0.02 0.01 -0.02 -0.04 0.00 -0.02 0.00 -0.01 0.00 5 6 0.00 -0.01 0.09 0.03 -0.03 0.05 -0.01 0.01 0.01 6 6 0.01 -0.02 -0.07 -0.02 -0.05 -0.03 -0.07 0.00 0.00 7 1 0.04 -0.21 0.10 -0.01 0.10 -0.09 -0.05 0.41 -0.14 8 1 0.01 -0.01 -0.55 -0.13 0.02 -0.05 0.24 0.01 -0.06 9 1 0.12 0.16 0.03 0.26 0.46 0.15 -0.04 -0.07 -0.02 10 1 -0.12 0.16 -0.03 0.26 -0.46 0.15 0.04 -0.07 0.02 11 1 -0.01 -0.01 0.55 -0.13 -0.02 -0.05 -0.24 0.01 0.06 12 1 -0.04 -0.21 -0.10 -0.01 -0.10 -0.09 0.05 0.41 0.14 13 6 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 14 6 0.10 0.01 0.01 0.06 -0.03 -0.01 0.01 0.00 0.01 15 6 -0.10 0.01 -0.01 0.06 0.03 -0.01 -0.01 0.00 -0.01 16 1 0.00 -0.15 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 17 1 0.10 0.19 -0.07 -0.04 0.19 -0.11 0.04 0.14 -0.05 18 1 -0.10 0.19 0.07 -0.04 -0.19 -0.11 -0.04 0.14 0.05 19 1 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 20 8 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 21 8 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 -0.05 0.08 0.03 -0.22 0.22 -0.03 -0.44 0.15 23 1 0.00 -0.05 -0.08 0.03 0.22 0.22 0.03 -0.44 -0.15 34 35 36 A A A Frequencies -- 1145.1220 1161.6482 1194.7025 Red. masses -- 2.7048 2.0796 1.7111 Frc consts -- 2.0897 1.6534 1.4390 IR Inten -- 115.1945 64.1911 4.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 0.13 -0.05 2 6 -0.02 0.03 0.06 -0.04 -0.01 0.10 0.00 -0.03 0.07 3 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.01 4 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 5 6 -0.02 -0.03 0.06 -0.04 0.01 0.10 0.00 0.03 0.07 6 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 -0.13 -0.05 7 1 -0.01 -0.29 0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 8 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 0.04 -0.01 0.32 9 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 -0.16 -0.21 -0.05 10 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 -0.16 0.21 -0.05 11 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 0.04 0.01 0.32 12 1 -0.01 0.29 0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 13 6 0.10 0.00 0.06 -0.11 0.00 -0.07 -0.04 0.00 -0.03 14 6 0.19 0.00 0.02 -0.01 0.11 -0.05 0.04 -0.02 -0.02 15 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 0.04 0.02 -0.02 16 1 0.05 0.00 0.02 -0.08 0.00 -0.08 -0.02 0.00 -0.02 17 1 -0.19 -0.14 0.06 0.02 0.21 -0.09 -0.26 0.23 -0.12 18 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 -0.26 -0.23 -0.12 19 1 -0.11 0.00 0.01 0.02 0.00 -0.03 -0.02 0.00 -0.02 20 8 -0.13 0.00 -0.06 0.07 0.03 0.05 0.02 0.04 0.03 21 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 0.02 -0.04 0.03 22 1 0.03 -0.05 0.03 0.01 -0.16 0.07 -0.02 0.25 -0.16 23 1 0.03 0.05 0.03 0.01 0.16 0.07 -0.02 -0.25 -0.16 37 38 39 A A A Frequencies -- 1210.3888 1212.9871 1218.2338 Red. masses -- 2.1936 1.4906 1.6172 Frc consts -- 1.8935 1.2921 1.4141 IR Inten -- 0.1202 1.9115 9.7244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 2 6 0.04 -0.02 -0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 3 6 -0.01 -0.02 0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 4 6 0.01 -0.02 -0.02 0.04 0.00 0.01 0.02 -0.01 0.00 5 6 -0.04 -0.02 0.14 -0.07 -0.02 -0.03 -0.09 -0.01 0.04 6 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 7 1 0.03 0.12 -0.10 0.00 0.05 -0.07 -0.01 0.02 0.03 8 1 0.13 -0.01 0.41 -0.08 -0.02 -0.23 0.01 0.01 0.24 9 1 0.08 0.09 0.00 -0.05 -0.04 -0.03 0.11 0.18 0.12 10 1 -0.08 0.09 0.00 0.05 -0.04 0.03 0.11 -0.18 0.12 11 1 -0.13 -0.01 -0.41 0.08 -0.02 0.23 0.01 -0.01 0.24 12 1 -0.03 0.12 0.10 0.00 0.05 0.07 -0.01 -0.02 0.03 13 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 14 6 0.10 0.07 -0.10 0.00 0.07 -0.02 0.03 0.10 0.00 15 6 -0.10 0.07 0.10 0.00 0.07 0.02 0.03 -0.10 0.00 16 1 0.00 -0.03 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 17 1 -0.26 -0.37 0.11 0.41 -0.35 0.17 0.50 -0.06 0.07 18 1 0.26 -0.37 -0.11 -0.41 -0.35 -0.17 0.50 0.06 0.07 19 1 0.00 0.09 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 20 8 0.00 -0.01 0.01 -0.03 -0.05 -0.04 -0.03 -0.03 -0.03 21 8 0.00 -0.01 -0.01 0.03 -0.05 0.04 -0.03 0.03 -0.03 22 1 -0.01 0.01 0.02 0.03 -0.07 0.08 -0.03 0.22 -0.19 23 1 0.01 0.01 -0.02 -0.03 -0.07 -0.08 -0.03 -0.22 -0.19 40 41 42 A A A Frequencies -- 1230.7593 1241.1700 1262.6375 Red. masses -- 1.4876 1.7905 1.6036 Frc consts -- 1.3276 1.6251 1.5063 IR Inten -- 0.6239 2.9916 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.02 0.08 -0.05 0.02 0.01 0.05 2 6 -0.12 -0.01 0.06 0.07 -0.06 0.05 -0.08 0.01 -0.09 3 6 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 4 6 -0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 5 6 0.12 -0.01 -0.06 0.07 0.06 0.05 0.08 0.01 0.09 6 6 -0.02 0.00 0.03 -0.02 -0.08 -0.05 -0.02 0.01 -0.05 7 1 -0.03 -0.04 0.11 0.01 -0.07 0.03 0.06 -0.09 0.00 8 1 0.47 0.00 -0.22 0.06 -0.04 -0.04 0.12 0.01 0.26 9 1 0.12 0.18 0.09 -0.16 -0.24 -0.07 0.10 0.12 0.05 10 1 -0.12 0.18 -0.09 -0.16 0.24 -0.07 -0.10 0.12 -0.05 11 1 -0.47 0.00 0.22 0.06 0.04 -0.04 -0.12 0.01 -0.26 12 1 0.03 -0.04 -0.11 0.01 0.07 0.03 -0.06 -0.09 0.00 13 6 0.00 -0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.00 14 6 0.00 0.05 0.00 -0.08 -0.08 0.01 -0.06 -0.03 0.02 15 6 0.00 0.05 0.00 -0.08 0.08 0.01 0.06 -0.03 -0.02 16 1 0.00 0.12 0.00 0.05 0.00 0.10 0.00 0.34 0.00 17 1 -0.20 -0.23 0.11 0.51 0.08 -0.04 0.45 0.12 -0.04 18 1 0.20 -0.23 -0.11 0.51 -0.08 -0.04 -0.45 0.12 0.04 19 1 0.00 0.15 0.00 0.08 0.00 0.02 0.00 0.32 0.00 20 8 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 21 8 0.01 -0.01 0.00 -0.02 0.03 -0.02 0.03 -0.01 0.03 22 1 -0.02 0.05 -0.09 0.03 -0.21 0.20 -0.10 -0.01 -0.12 23 1 0.02 0.05 0.09 0.03 0.21 0.20 0.10 -0.01 0.12 43 44 45 A A A Frequencies -- 1265.7792 1283.8604 1287.7378 Red. masses -- 1.9364 1.1920 1.1448 Frc consts -- 1.8279 1.1576 1.1185 IR Inten -- 3.3365 10.5271 2.1246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 2 6 0.14 0.04 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 3 6 -0.05 -0.01 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 4 6 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 5 6 0.14 -0.04 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 6 6 -0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 7 1 0.00 0.09 -0.08 -0.25 0.09 0.35 0.09 -0.09 -0.08 8 1 -0.47 0.01 0.27 0.02 0.02 0.11 -0.04 0.00 0.07 9 1 -0.10 -0.12 -0.10 0.14 0.23 0.07 0.00 0.01 0.00 10 1 -0.10 0.12 -0.10 -0.14 0.23 -0.07 0.00 -0.01 0.00 11 1 -0.47 -0.01 0.27 -0.02 0.02 -0.11 -0.04 0.00 0.07 12 1 0.00 -0.09 -0.08 0.25 0.09 -0.35 0.09 0.09 -0.08 13 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 14 6 -0.01 0.13 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 15 6 -0.01 -0.13 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 16 1 -0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 0.64 17 1 -0.02 -0.21 0.13 0.08 0.04 -0.02 0.00 -0.04 0.03 18 1 -0.02 0.21 0.13 -0.08 0.04 0.02 0.00 0.04 0.03 19 1 -0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 0.07 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 21 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 22 1 0.05 -0.08 0.15 0.29 0.06 0.34 -0.10 -0.09 -0.07 23 1 0.05 0.08 0.15 -0.29 0.06 -0.34 -0.10 0.09 -0.07 46 47 48 A A A Frequencies -- 1290.3780 1295.4307 1298.4550 Red. masses -- 1.4986 1.1778 1.5935 Frc consts -- 1.4702 1.1646 1.5829 IR Inten -- 4.2723 14.4806 11.3901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 -0.01 -0.06 -0.04 -0.01 0.02 -0.03 2 6 0.04 0.02 0.03 0.02 0.01 0.03 0.04 0.01 0.03 3 6 -0.09 -0.06 -0.05 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 4 6 0.09 -0.06 0.05 -0.01 0.00 -0.01 0.02 -0.01 0.01 5 6 -0.04 0.02 -0.03 0.02 -0.01 0.03 -0.04 0.01 -0.03 6 6 0.01 0.06 0.02 -0.01 0.06 -0.04 0.01 0.02 0.03 7 1 0.21 -0.29 -0.13 -0.27 0.33 0.18 0.01 -0.05 0.01 8 1 0.01 0.01 0.08 -0.03 0.01 -0.11 -0.10 0.01 -0.01 9 1 0.19 0.34 0.10 -0.02 -0.02 0.00 0.01 0.02 0.01 10 1 -0.19 0.34 -0.10 -0.02 0.02 0.00 -0.01 0.02 -0.01 11 1 -0.01 0.01 -0.08 -0.03 -0.01 -0.11 0.10 0.01 0.01 12 1 -0.21 -0.29 0.13 -0.27 -0.33 0.18 -0.01 -0.05 -0.01 13 6 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 -0.14 0.00 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 15 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 16 1 0.00 -0.14 0.00 0.05 0.00 0.23 0.00 0.63 0.00 17 1 -0.01 0.01 0.00 0.06 0.00 0.00 -0.25 0.12 -0.06 18 1 0.01 0.01 0.00 0.06 0.00 0.00 0.25 0.12 0.06 19 1 0.00 -0.14 0.00 0.24 0.00 0.02 0.00 0.58 0.00 20 8 0.02 0.00 0.01 -0.01 0.00 0.00 -0.04 0.03 -0.01 21 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.04 0.03 0.01 22 1 -0.20 -0.33 -0.04 0.28 0.31 0.16 0.01 -0.08 0.06 23 1 0.20 -0.33 0.04 0.28 -0.31 0.16 -0.01 -0.08 -0.06 49 50 51 A A A Frequencies -- 1300.1312 1327.6137 1740.5841 Red. masses -- 1.4950 1.6358 8.4067 Frc consts -- 1.4889 1.6987 15.0060 IR Inten -- 25.2439 14.6067 0.0887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 2 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 -0.04 0.00 3 6 -0.03 0.00 -0.02 0.07 0.05 0.04 0.04 0.58 0.02 4 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 0.04 -0.58 0.02 5 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 0.04 0.00 6 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 7 1 0.15 0.12 -0.40 0.02 -0.36 0.25 0.00 -0.01 0.01 8 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 -0.21 0.01 -0.11 9 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 -0.26 0.15 -0.13 10 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 -0.26 -0.15 -0.13 11 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 -0.21 -0.01 -0.11 12 1 0.15 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 0.01 0.01 13 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 15 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 16 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 17 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 18 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 19 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 23 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 52 53 54 A A A Frequencies -- 2655.7515 2665.7182 2687.6890 Red. masses -- 1.0904 1.0812 1.0921 Frc consts -- 4.5311 4.5269 4.6478 IR Inten -- 19.9875 0.1371 85.0726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 7 1 0.01 0.01 0.01 0.42 0.19 0.24 -0.42 -0.20 -0.24 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 -0.42 0.19 -0.24 -0.42 0.20 -0.24 13 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.51 0.00 0.11 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 -0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.35 -0.18 -0.27 -0.34 0.18 0.27 23 1 0.00 0.00 0.00 -0.35 -0.18 0.27 -0.34 -0.18 0.27 55 56 57 A A A Frequencies -- 2693.3741 2699.5996 2701.9844 Red. masses -- 1.0671 1.0552 1.0544 Frc consts -- 4.5610 4.5311 4.5354 IR Inten -- 17.4180 53.0669 37.9620 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 14 6 0.00 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 15 6 0.00 -0.02 0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 16 1 0.00 0.00 0.00 0.53 0.00 -0.15 0.62 0.00 -0.17 17 1 -0.01 0.28 0.64 -0.01 0.21 0.48 0.01 -0.18 -0.41 18 1 0.01 0.28 -0.64 -0.01 -0.21 0.48 0.01 0.18 -0.41 19 1 0.00 0.00 0.00 -0.06 0.00 0.36 -0.07 0.00 0.39 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 23 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 58 59 60 A A A Frequencies -- 2717.1962 2718.6388 2745.7122 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6440 4.6520 4.6721 IR Inten -- 95.0950 2.9780 28.1395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 7 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 -0.40 -0.16 -0.20 8 1 -0.02 0.70 -0.01 -0.02 0.69 -0.01 0.00 -0.05 0.00 9 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 10 1 -0.03 -0.02 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 11 1 0.02 0.70 0.01 -0.02 -0.69 -0.01 0.00 -0.05 0.00 12 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 0.40 -0.16 0.20 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 18 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 0.40 -0.18 -0.28 23 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 -0.40 -0.18 0.28 61 62 63 A A A Frequencies -- 2746.0976 2764.8305 2777.4875 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8265 4.9292 IR Inten -- 41.9182 96.0623 89.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 4 6 0.00 0.00 0.00 0.04 0.04 0.02 -0.04 -0.04 -0.02 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.39 0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 8 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 1 0.03 -0.02 0.01 0.51 -0.42 0.25 0.50 -0.42 0.25 10 1 0.03 0.02 0.01 -0.51 -0.42 -0.25 0.50 0.42 0.25 11 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.40 0.18 0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 23 1 -0.40 -0.18 0.28 0.00 0.00 0.00 0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.681991523.199821667.80738 X 0.99996 0.00000 0.00871 Y 0.00000 1.00000 0.00000 Z -0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99489 1.18484 1.08210 Zero-point vibrational energy 484655.3 (Joules/Mol) 115.83541 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.69 224.31 325.80 332.03 478.69 (Kelvin) 502.81 534.91 657.74 768.98 820.81 895.26 994.28 1077.39 1141.92 1189.70 1287.68 1305.32 1329.76 1374.76 1388.81 1394.35 1427.20 1431.11 1490.08 1509.18 1519.79 1546.87 1561.33 1568.19 1572.82 1606.58 1626.12 1634.83 1647.57 1671.35 1718.91 1741.48 1745.22 1752.76 1770.79 1785.76 1816.65 1821.17 1847.19 1852.77 1856.56 1863.83 1868.18 1870.60 1910.14 2504.31 3821.03 3835.37 3866.98 3875.16 3884.12 3887.55 3909.43 3911.51 3950.46 3951.02 3977.97 3996.18 Zero-point correction= 0.184595 (Hartree/Particle) Thermal correction to Energy= 0.192914 Thermal correction to Enthalpy= 0.193858 Thermal correction to Gibbs Free Energy= 0.151643 Sum of electronic and zero-point Energies= 0.070924 Sum of electronic and thermal Energies= 0.079242 Sum of electronic and thermal Enthalpies= 0.080186 Sum of electronic and thermal Free Energies= 0.037972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.055 35.041 88.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.278 29.079 18.660 Vibration 1 0.605 1.946 3.377 Vibration 2 0.620 1.896 2.599 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177445D-69 -69.750936 -160.607466 Total V=0 0.143517D+16 15.156905 34.900063 Vib (Bot) 0.443546D-83 -83.353061 -191.927516 Vib (Bot) 1 0.197100D+01 0.294687 0.678543 Vib (Bot) 2 0.129836D+01 0.113397 0.261105 Vib (Bot) 3 0.871137D+00 -0.059913 -0.137956 Vib (Bot) 4 0.853173D+00 -0.068963 -0.158793 Vib (Bot) 5 0.560664D+00 -0.251298 -0.578634 Vib (Bot) 6 0.528115D+00 -0.277272 -0.638442 Vib (Bot) 7 0.489097D+00 -0.310605 -0.715195 Vib (Bot) 8 0.372937D+00 -0.428365 -0.986346 Vib (Bot) 9 0.297981D+00 -0.525811 -1.210725 Vib (Bot) 10 0.269645D+00 -0.569208 -1.310651 Vib (V=0) 0.358740D+02 1.554780 3.580012 Vib (V=0) 1 0.253343D+01 0.403710 0.929576 Vib (V=0) 2 0.189131D+01 0.276763 0.637271 Vib (V=0) 3 0.150443D+01 0.177372 0.408414 Vib (V=0) 4 0.148889D+01 0.172863 0.398031 Vib (V=0) 5 0.125123D+01 0.097337 0.224126 Vib (V=0) 6 0.122726D+01 0.088936 0.204783 Vib (V=0) 7 0.119944D+01 0.078978 0.181854 Vib (V=0) 8 0.112376D+01 0.050675 0.116684 Vib (V=0) 9 0.108206D+01 0.034251 0.078866 Vib (V=0) 10 0.106807D+01 0.028601 0.065857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542682D+06 5.734546 13.204280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002531 0.000011354 -0.000037478 2 6 0.000010835 -0.000041529 0.000016572 3 6 0.000015531 -0.000011068 -0.000007952 4 6 0.000015374 0.000011103 -0.000008013 5 6 0.000011008 0.000041479 0.000016657 6 6 0.000002470 -0.000011368 -0.000037353 7 1 0.000003066 0.000000039 0.000001022 8 1 -0.000012441 0.000000618 0.000004665 9 1 0.000009699 0.000001796 0.000001089 10 1 0.000009738 -0.000001787 0.000001153 11 1 -0.000012466 -0.000000669 0.000004672 12 1 0.000002931 0.000000035 0.000000967 13 6 0.000006399 -0.000000028 0.000033869 14 6 0.000005990 -0.000008381 0.000078312 15 6 0.000006135 0.000008307 0.000078149 16 1 -0.000003559 0.000000019 -0.000007858 17 1 -0.000000326 -0.000009600 -0.000021688 18 1 -0.000000370 0.000009603 -0.000021546 19 1 -0.000002919 0.000000017 -0.000015493 20 8 -0.000035851 0.000018738 -0.000038351 21 8 -0.000035952 -0.000018639 -0.000038350 22 1 0.000001133 -0.000001898 -0.000001509 23 1 0.000001042 0.000001859 -0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078312 RMS 0.000020867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047702 RMS 0.000010483 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00342 0.00345 0.01023 0.01399 Eigenvalues --- 0.01802 0.02106 0.02271 0.02287 0.03035 Eigenvalues --- 0.03079 0.03178 0.03334 0.03682 0.03890 Eigenvalues --- 0.04048 0.04117 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06942 Eigenvalues --- 0.07120 0.07350 0.07767 0.07932 0.08606 Eigenvalues --- 0.09081 0.09306 0.09597 0.09655 0.10126 Eigenvalues --- 0.14221 0.16038 0.18335 0.22458 0.23194 Eigenvalues --- 0.23597 0.24377 0.25005 0.25118 0.25240 Eigenvalues --- 0.25360 0.25401 0.25568 0.25906 0.26703 Eigenvalues --- 0.27436 0.28122 0.29567 0.29831 0.30202 Eigenvalues --- 0.30681 0.31711 0.33274 0.33294 0.34918 Eigenvalues --- 0.41813 0.46281 0.64352 Angle between quadratic step and forces= 66.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017518 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93058 -0.00004 0.00000 -0.00016 -0.00016 2.93041 R2 2.91803 0.00000 0.00000 0.00000 0.00000 2.91803 R3 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R4 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R5 2.86814 -0.00002 0.00000 0.00000 0.00000 2.86813 R6 2.09216 0.00000 0.00000 0.00003 0.00003 2.09218 R7 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R8 2.53612 -0.00002 0.00000 -0.00003 -0.00003 2.53609 R9 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R10 2.86814 -0.00002 0.00000 0.00000 0.00000 2.86813 R11 2.03747 -0.00001 0.00000 -0.00002 -0.00002 2.03745 R12 2.93058 -0.00004 0.00000 -0.00016 -0.00016 2.93041 R13 2.09216 0.00000 0.00000 0.00003 0.00003 2.09218 R14 2.93630 -0.00004 0.00000 -0.00011 -0.00011 2.93619 R15 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R16 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R17 2.07760 0.00000 0.00000 -0.00001 -0.00001 2.07759 R18 2.07706 -0.00001 0.00000 -0.00008 -0.00008 2.07698 R19 2.71849 -0.00001 0.00000 0.00004 0.00004 2.71853 R20 2.71849 -0.00001 0.00000 0.00004 0.00004 2.71853 R21 2.94319 -0.00001 0.00000 0.00009 0.00009 2.94328 R22 2.09141 0.00002 0.00000 0.00013 0.00013 2.09154 R23 2.72859 -0.00005 0.00000 -0.00018 -0.00018 2.72841 R24 2.09141 0.00002 0.00000 0.00013 0.00013 2.09154 R25 2.72859 -0.00005 0.00000 -0.00018 -0.00018 2.72841 A1 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A2 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A3 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A4 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A5 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A6 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A7 1.87370 0.00001 0.00000 0.00018 0.00018 1.87389 A8 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A9 1.90738 0.00000 0.00000 0.00003 0.00003 1.90742 A10 1.97486 0.00000 0.00000 -0.00014 -0.00014 1.97472 A11 1.84559 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A12 1.92776 0.00001 0.00000 0.00015 0.00015 1.92791 A13 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A14 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 A15 2.20314 0.00001 0.00000 0.00008 0.00008 2.20322 A16 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A17 2.20314 0.00001 0.00000 0.00008 0.00008 2.20322 A18 2.08010 -0.00001 0.00000 -0.00006 -0.00006 2.08004 A19 1.87371 0.00001 0.00000 0.00018 0.00018 1.87389 A20 1.97486 0.00000 0.00000 -0.00014 -0.00014 1.97472 A21 1.84559 -0.00001 0.00000 -0.00017 -0.00017 1.84541 A22 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A23 1.90738 0.00000 0.00000 0.00004 0.00004 1.90742 A24 1.92776 0.00001 0.00000 0.00015 0.00015 1.92791 A25 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A26 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A27 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92925 A28 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A29 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A30 1.85903 0.00000 0.00000 -0.00001 -0.00001 1.85901 A31 2.01642 0.00001 0.00000 0.00016 0.00016 2.01658 A32 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A33 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A34 1.91191 0.00000 0.00000 0.00004 0.00004 1.91196 A35 1.91191 0.00000 0.00000 0.00004 0.00004 1.91196 A36 1.87073 -0.00001 0.00000 -0.00015 -0.00015 1.87058 A37 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A38 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A39 1.95059 0.00001 0.00000 0.00027 0.00027 1.95086 A40 1.99182 0.00000 0.00000 -0.00008 -0.00008 1.99173 A41 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A42 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A43 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A44 1.95106 0.00000 0.00000 -0.00007 -0.00007 1.95099 A45 1.95059 0.00001 0.00000 0.00027 0.00027 1.95086 A46 1.99182 0.00000 0.00000 -0.00008 -0.00008 1.99173 A47 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A48 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A49 1.91067 0.00001 0.00000 -0.00002 -0.00002 1.91066 A50 1.91067 0.00001 0.00000 -0.00002 -0.00002 1.91066 D1 0.95510 -0.00001 0.00000 -0.00010 -0.00010 0.95500 D2 3.11792 -0.00001 0.00000 -0.00018 -0.00018 3.11773 D3 -1.03875 0.00000 0.00000 -0.00001 -0.00001 -1.03876 D4 3.08440 0.00000 0.00000 -0.00010 -0.00010 3.08430 D5 -1.03597 0.00000 0.00000 -0.00018 -0.00018 -1.03615 D6 1.09055 0.00000 0.00000 -0.00001 -0.00001 1.09055 D7 -1.16864 0.00000 0.00000 -0.00008 -0.00008 -1.16872 D8 0.99418 0.00000 0.00000 -0.00016 -0.00016 0.99401 D9 3.12070 0.00000 0.00000 0.00001 0.00001 3.12071 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11181 0.00000 0.00000 0.00003 0.00003 2.11184 D12 -2.11315 0.00000 0.00000 -0.00001 -0.00001 -2.11317 D13 -2.11182 0.00000 0.00000 -0.00003 -0.00003 -2.11184 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05822 0.00000 0.00000 -0.00004 -0.00004 2.05817 D16 2.11314 0.00000 0.00000 0.00002 0.00002 2.11317 D17 -2.05823 0.00000 0.00000 0.00005 0.00005 -2.05817 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -1.00397 0.00001 0.00000 0.00012 0.00012 -1.00385 D20 2.12233 0.00000 0.00000 0.00025 0.00025 2.12258 D21 -3.13999 0.00001 0.00000 0.00015 0.00015 -3.13984 D22 -0.01369 0.00000 0.00000 0.00028 0.00028 -0.01341 D23 1.03093 0.00001 0.00000 0.00016 0.00016 1.03109 D24 -2.12596 0.00000 0.00000 0.00029 0.00029 -2.12567 D25 1.03554 0.00000 0.00000 0.00000 0.00000 1.03553 D26 -3.02008 0.00000 0.00000 -0.00019 -0.00019 -3.02026 D27 -0.99432 0.00000 0.00000 -0.00011 -0.00011 -0.99443 D28 -0.97643 -0.00001 0.00000 -0.00014 -0.00014 -0.97657 D29 1.25114 -0.00001 0.00000 -0.00032 -0.00032 1.25082 D30 -3.00628 -0.00001 0.00000 -0.00025 -0.00025 -3.00653 D31 -3.11898 0.00000 0.00000 0.00005 0.00005 -3.11893 D32 -0.89141 0.00000 0.00000 -0.00013 -0.00013 -0.89154 D33 1.13435 0.00000 0.00000 -0.00006 -0.00006 1.13429 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 3.12504 0.00000 0.00000 0.00014 0.00014 3.12518 D36 -3.12504 0.00000 0.00000 -0.00014 -0.00014 -3.12518 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 1.00397 -0.00001 0.00000 -0.00012 -0.00012 1.00385 D39 3.13999 -0.00001 0.00000 -0.00015 -0.00015 3.13984 D40 -1.03093 -0.00001 0.00000 -0.00016 -0.00016 -1.03109 D41 -2.12233 0.00000 0.00000 -0.00025 -0.00025 -2.12258 D42 0.01369 0.00000 0.00000 -0.00028 -0.00028 0.01341 D43 2.12596 0.00000 0.00000 -0.00029 -0.00029 2.12567 D44 -0.95509 0.00001 0.00000 0.00010 0.00010 -0.95500 D45 -3.08439 0.00000 0.00000 0.00009 0.00009 -3.08430 D46 1.16865 0.00000 0.00000 0.00008 0.00008 1.16872 D47 -3.11791 0.00001 0.00000 0.00018 0.00018 -3.11773 D48 1.03597 0.00000 0.00000 0.00018 0.00018 1.03615 D49 -0.99417 0.00000 0.00000 0.00016 0.00016 -0.99401 D50 1.03875 0.00000 0.00000 0.00001 0.00001 1.03876 D51 -1.09055 0.00000 0.00000 0.00000 0.00000 -1.09055 D52 -3.12069 0.00000 0.00000 -0.00002 -0.00002 -3.12071 D53 0.97643 0.00001 0.00000 0.00014 0.00014 0.97657 D54 -1.25114 0.00001 0.00000 0.00032 0.00032 -1.25082 D55 3.00629 0.00001 0.00000 0.00025 0.00025 3.00653 D56 -1.03553 0.00000 0.00000 0.00000 0.00000 -1.03553 D57 3.02008 0.00000 0.00000 0.00019 0.00019 3.02026 D58 0.99432 0.00000 0.00000 0.00011 0.00011 0.99443 D59 3.11898 0.00000 0.00000 -0.00005 -0.00005 3.11893 D60 0.89141 0.00000 0.00000 0.00013 0.00013 0.89154 D61 -1.13435 0.00000 0.00000 0.00006 0.00006 -1.13429 D62 -2.33022 0.00001 0.00000 -0.00047 -0.00047 -2.33068 D63 1.75102 0.00000 0.00000 -0.00065 -0.00065 1.75037 D64 -0.32199 0.00000 0.00000 -0.00064 -0.00064 -0.32263 D65 2.33022 -0.00001 0.00000 0.00047 0.00047 2.33068 D66 -1.75102 0.00000 0.00000 0.00065 0.00065 -1.75037 D67 0.32199 0.00000 0.00000 0.00064 0.00064 0.32263 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.20464 0.00000 0.00000 0.00018 0.00018 -2.20446 D70 2.10071 0.00001 0.00000 0.00029 0.00029 2.10100 D71 2.20464 0.00000 0.00000 -0.00018 -0.00018 2.20446 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -1.97783 0.00001 0.00000 0.00011 0.00011 -1.97773 D74 -2.10071 -0.00001 0.00000 -0.00029 -0.00029 -2.10100 D75 1.97783 -0.00001 0.00000 -0.00011 -0.00011 1.97773 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.88087 0.00000 0.00000 0.00030 0.00030 -1.88057 D78 0.19590 0.00000 0.00000 0.00040 0.00040 0.19630 D79 2.29505 0.00000 0.00000 0.00027 0.00027 2.29533 D80 1.88088 0.00000 0.00000 -0.00030 -0.00030 1.88057 D81 -0.19590 0.00000 0.00000 -0.00040 -0.00040 -0.19630 D82 -2.29505 0.00000 0.00000 -0.00027 -0.00027 -2.29533 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-5.797537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5442 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1048 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5178 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,15) 1.5538 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3421 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0782 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5178 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1071 -DE/DX = 0.0 ! ! R14 R(5,14) 1.5538 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1048 -DE/DX = 0.0 ! ! R16 R(6,23) 1.1036 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0994 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0991 -DE/DX = 0.0 ! ! R19 R(13,20) 1.4386 -DE/DX = 0.0 ! ! R20 R(13,21) 1.4386 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5575 -DE/DX = 0.0 ! ! R22 R(14,17) 1.1067 -DE/DX = 0.0 ! ! R23 R(14,20) 1.4439 -DE/DX = 0.0 ! ! R24 R(15,18) 1.1067 -DE/DX = 0.0 ! ! R25 R(15,21) 1.4439 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.997 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2577 -DE/DX = 0.0 ! ! A3 A(2,1,22) 109.5248 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.9356 -DE/DX = 0.0 ! ! A5 A(6,1,22) 110.5397 -DE/DX = 0.0 ! ! A6 A(7,1,22) 106.5145 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.3553 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.6569 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.285 -DE/DX = 0.0 ! ! A10 A(3,2,8) 113.1512 -DE/DX = 0.0 ! ! A11 A(3,2,15) 105.7444 -DE/DX = 0.0 ! ! A12 A(8,2,15) 110.4527 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.582 -DE/DX = 0.0 ! ! A14 A(2,3,9) 119.1809 -DE/DX = 0.0 ! ! A15 A(4,3,9) 126.2305 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.582 -DE/DX = 0.0 ! ! A17 A(3,4,10) 126.2305 -DE/DX = 0.0 ! ! A18 A(5,4,10) 119.1809 -DE/DX = 0.0 ! ! A19 A(4,5,6) 107.3554 -DE/DX = 0.0 ! ! A20 A(4,5,11) 113.1512 -DE/DX = 0.0 ! ! A21 A(4,5,14) 105.7444 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.6569 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.2849 -DE/DX = 0.0 ! ! A24 A(11,5,14) 110.4527 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9971 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.9356 -DE/DX = 0.0 ! ! A27 A(1,6,23) 110.5397 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.2576 -DE/DX = 0.0 ! ! A29 A(5,6,23) 109.5249 -DE/DX = 0.0 ! ! A30 A(12,6,23) 106.5145 -DE/DX = 0.0 ! ! A31 A(16,13,19) 115.5324 -DE/DX = 0.0 ! ! A32 A(16,13,20) 107.3488 -DE/DX = 0.0 ! ! A33 A(16,13,21) 107.3488 -DE/DX = 0.0 ! ! A34 A(19,13,20) 109.5445 -DE/DX = 0.0 ! ! A35 A(19,13,21) 109.5446 -DE/DX = 0.0 ! ! A36 A(20,13,21) 107.1849 -DE/DX = 0.0 ! ! A37 A(5,14,15) 109.6955 -DE/DX = 0.0 ! ! A38 A(5,14,17) 111.7875 -DE/DX = 0.0 ! ! A39 A(5,14,20) 111.7605 -DE/DX = 0.0 ! ! A40 A(15,14,17) 114.1227 -DE/DX = 0.0 ! ! A41 A(15,14,20) 105.2192 -DE/DX = 0.0 ! ! A42 A(17,14,20) 103.9668 -DE/DX = 0.0 ! ! A43 A(2,15,14) 109.6955 -DE/DX = 0.0 ! ! A44 A(2,15,18) 111.7875 -DE/DX = 0.0 ! ! A45 A(2,15,21) 111.7606 -DE/DX = 0.0 ! ! A46 A(14,15,18) 114.1226 -DE/DX = 0.0 ! ! A47 A(14,15,21) 105.2192 -DE/DX = 0.0 ! ! A48 A(18,15,21) 103.9668 -DE/DX = 0.0 ! ! A49 A(13,20,14) 109.4735 -DE/DX = 0.0 ! ! A50 A(13,21,15) 109.4736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 54.7231 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.6434 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -59.5158 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.7231 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.3566 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 62.4842 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) -66.9581 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) 56.9622 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 178.803 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 120.9978 -DE/DX = 0.0 ! ! D12 D(2,1,6,23) -121.0747 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -120.9983 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -0.0003 -DE/DX = 0.0 ! ! D15 D(7,1,6,23) 117.9272 -DE/DX = 0.0 ! ! D16 D(22,1,6,5) 121.0742 -DE/DX = 0.0 ! ! D17 D(22,1,6,12) -117.9278 -DE/DX = 0.0 ! ! D18 D(22,1,6,23) -0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -57.5232 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 121.6004 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -179.908 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -0.7844 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 59.0677 -DE/DX = 0.0 ! ! D24 D(15,2,3,9) -121.8087 -DE/DX = 0.0 ! ! D25 D(1,2,15,14) 59.3318 -DE/DX = 0.0 ! ! D26 D(1,2,15,18) -173.0378 -DE/DX = 0.0 ! ! D27 D(1,2,15,21) -56.9704 -DE/DX = 0.0 ! ! D28 D(3,2,15,14) -55.9452 -DE/DX = 0.0 ! ! D29 D(3,2,15,18) 71.6852 -DE/DX = 0.0 ! ! D30 D(3,2,15,21) -172.2474 -DE/DX = 0.0 ! ! D31 D(8,2,15,14) -178.7044 -DE/DX = 0.0 ! ! D32 D(8,2,15,18) -51.074 -DE/DX = 0.0 ! ! D33 D(8,2,15,21) 64.9934 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 179.0515 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -179.0514 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.5231 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 179.908 -DE/DX = 0.0 ! ! D40 D(3,4,5,14) -59.0677 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -121.6005 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 0.7843 -DE/DX = 0.0 ! ! D43 D(10,4,5,14) 121.8086 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7227 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -176.7227 -DE/DX = 0.0 ! ! D46 D(4,5,6,23) 66.9585 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -178.6431 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 59.3569 -DE/DX = 0.0 ! ! D49 D(11,5,6,23) -56.9619 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 59.5162 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -62.4838 -DE/DX = 0.0 ! ! D52 D(14,5,6,23) -178.8026 -DE/DX = 0.0 ! ! D53 D(4,5,14,15) 55.9453 -DE/DX = 0.0 ! ! D54 D(4,5,14,17) -71.6851 -DE/DX = 0.0 ! ! D55 D(4,5,14,20) 172.2475 -DE/DX = 0.0 ! ! D56 D(6,5,14,15) -59.3318 -DE/DX = 0.0 ! ! D57 D(6,5,14,17) 173.0378 -DE/DX = 0.0 ! ! D58 D(6,5,14,20) 56.9704 -DE/DX = 0.0 ! ! D59 D(11,5,14,15) 178.7045 -DE/DX = 0.0 ! ! D60 D(11,5,14,17) 51.0741 -DE/DX = 0.0 ! ! D61 D(11,5,14,20) -64.9933 -DE/DX = 0.0 ! ! D62 D(16,13,20,14) -133.5116 -DE/DX = 0.0 ! ! D63 D(19,13,20,14) 100.3262 -DE/DX = 0.0 ! ! D64 D(21,13,20,14) -18.4487 -DE/DX = 0.0 ! ! D65 D(16,13,21,15) 133.5116 -DE/DX = 0.0 ! ! D66 D(19,13,21,15) -100.3262 -DE/DX = 0.0 ! ! D67 D(20,13,21,15) 18.4487 -DE/DX = 0.0 ! ! D68 D(5,14,15,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(5,14,15,18) -126.3166 -DE/DX = 0.0 ! ! D70 D(5,14,15,21) 120.362 -DE/DX = 0.0 ! ! D71 D(17,14,15,2) 126.3164 -DE/DX = 0.0 ! ! D72 D(17,14,15,18) -0.0001 -DE/DX = 0.0 ! ! D73 D(17,14,15,21) -113.3215 -DE/DX = 0.0 ! ! D74 D(20,14,15,2) -120.362 -DE/DX = 0.0 ! ! D75 D(20,14,15,18) 113.3215 -DE/DX = 0.0 ! ! D76 D(20,14,15,21) 0.0 -DE/DX = 0.0 ! ! D77 D(5,14,20,13) -107.7662 -DE/DX = 0.0 ! ! D78 D(15,14,20,13) 11.2243 -DE/DX = 0.0 ! ! D79 D(17,14,20,13) 131.4968 -DE/DX = 0.0 ! ! D80 D(2,15,21,13) 107.7662 -DE/DX = 0.0 ! ! D81 D(14,15,21,13) -11.2243 -DE/DX = 0.0 ! ! D82 D(18,15,21,13) -131.4967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|TW2115|14-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.7320727349,0.7712539456,1.4339841479|C,-0. 8132498677,1.3026352804,-0.0206664807|C,-2.0339152247,0.6720384992,-0. 6655667643|C,-2.0342702363,-0.6700198257,-0.6665185405|C,-0.8139390577 ,-1.3021766445,-0.022514468|C,-0.7324774781,-0.7729025881,1.4328882962 |H,0.1807851141,1.1654306676,1.91549203|H,-0.8381646438,2.4094244192,- 0.0313429265|H,-2.8094453477,1.3097665051,-1.0584204477|H,-2.810137501 1,-1.3067792586,-1.0602770388|H,-0.8394394254,-2.4089361022,-0.0347609 844|H,0.1801760586,-1.1682411994,1.913831551|C,2.2692896303,-0.0008749 965,0.3829681579|C,0.4070268327,-0.7782561189,-0.828195234|C,0.4074392 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 19:24:55 2017.