Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3380. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E NDO\PRODUCT_OP_PM6.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 -2.36466 0.43296 0.01567 C -0.83842 0.43296 0.01567 C -1.70893 2.84109 0.01567 C -2.8824 1.8652 0.01645 H -2.73798 -0.11472 0.91826 H -3.51851 2.04701 0.91995 C -0.33993 1.16487 -1.22739 H 0.77979 1.1579 -1.24078 C -0.85829 2.59688 -1.22777 H -0.00253 3.31899 -1.24244 H -2.09002 3.89535 0.0157 H -0.45735 -0.62129 0.01567 C -0.857 2.59735 1.25832 H -0.00061 3.31876 1.27118 H -1.47096 2.78811 2.17519 C -0.33981 1.16491 1.25865 H 0.7799 1.15696 1.27256 H -0.69113 0.62607 2.17528 O -0.82707 0.5769 -2.50326 O -1.58856 2.67151 -2.57894 C -1.21962 1.57812 -3.54895 H -0.86297 0.56931 -3.54895 H -0.86295 2.08252 -4.4226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.4869 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.5377 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.5 estimate D2E/DX2 ! ! R23 R(20,21) 1.5075 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 113.7177 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 108.3534 estimate D2E/DX2 ! ! A24 A(9,7,19) 105.0758 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 116.323 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 101.9761 estimate D2E/DX2 ! ! A30 A(10,9,20) 108.67 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 114.8333 estimate D2E/DX2 ! ! A44 A(9,20,21) 114.4543 estimate D2E/DX2 ! ! A45 A(19,21,20) 95.7165 estimate D2E/DX2 ! ! A46 A(19,21,22) 44.2305 estimate D2E/DX2 ! ! A47 A(19,21,23) 142.8083 estimate D2E/DX2 ! ! A48 A(20,21,22) 139.943 estimate D2E/DX2 ! ! A49 A(20,21,23) 105.3699 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -57.9649 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 62.5236 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -176.9863 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -179.3038 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 55.6095 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -64.881 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 174.6289 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -123.913 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 115.3432 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 122.757 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -116.4916 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -1.2077 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 139.6768 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -98.3611 estimate D2E/DX2 ! ! D64 D(9,7,19,21) 19.4855 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -136.632 estimate D2E/DX2 ! ! D66 D(7,9,20,21) -17.1161 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 99.3252 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) -27.5542 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 153.0996 estimate D2E/DX2 ! ! D79 D(7,19,21,23) 97.3765 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 26.5178 estimate D2E/DX2 ! ! D81 D(9,20,21,22) 27.2265 estimate D2E/DX2 ! ! D82 D(9,20,21,23) -122.5538 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 -2.364657 0.432963 0.015673 2 6 0 -0.838424 0.432963 0.015673 3 6 0 -1.708930 2.841094 0.015673 4 6 0 -2.882395 1.865205 0.016454 5 1 0 -2.737981 -0.114721 0.918260 6 1 0 -3.518506 2.047014 0.919951 7 6 0 -0.339927 1.164868 -1.227391 8 1 0 0.779793 1.157898 -1.240777 9 6 0 -0.858291 2.596881 -1.227773 10 1 0 -0.002533 3.318994 -1.242441 11 1 0 -2.090018 3.895349 0.015705 12 1 0 -0.457348 -0.621288 0.015675 13 6 0 -0.856999 2.597350 1.258321 14 1 0 -0.000606 3.318763 1.271177 15 1 0 -1.470961 2.788110 2.175191 16 6 0 -0.339808 1.164908 1.258648 17 1 0 0.779902 1.156957 1.272563 18 1 0 -0.691131 0.626070 2.175285 19 8 0 -0.827073 0.576897 -2.503257 20 8 0 -1.588562 2.671514 -2.578940 21 6 0 -1.219620 1.578117 -3.548945 22 1 0 -0.862965 0.569307 -3.548945 23 1 0 -0.862947 2.082515 -4.422597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256618 3.936056 4.319228 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.935944 3.257413 2.173253 3.462936 4.893026 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 O 2.954639 2.523064 3.499896 3.497575 3.979533 20 O 3.513609 3.507967 2.602933 3.010018 4.616782 21 C 3.915226 3.763402 3.813271 3.944530 5.012688 22 H 3.870423 3.567309 4.310821 4.297618 4.892801 23 H 4.967333 4.734962 4.581415 4.881656 6.071931 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 C 3.462920 1.522945 2.180404 0.000000 10 H 4.319252 2.180440 2.298341 1.119814 0.000000 11 H 2.504911 3.473274 4.160313 2.179314 2.504538 12 H 4.160317 2.179301 2.504934 3.473259 4.161194 13 C 2.738792 2.915156 3.316112 2.486094 2.739469 14 H 3.757170 3.316209 3.404155 2.738884 2.513619 15 H 2.513422 3.935952 4.403671 3.462961 3.757436 16 C 3.316165 2.486039 2.738737 2.915761 3.318025 17 H 4.403731 2.739316 2.513340 3.317942 3.407617 18 H 3.404261 3.462925 3.757118 3.936095 4.405322 19 O 4.596021 1.486894 2.124484 2.389178 3.128677 20 O 4.044369 2.378183 3.113007 1.537698 2.172773 21 C 5.047353 2.516793 3.082511 2.560523 3.135588 22 H 5.404308 2.453136 2.893568 3.082031 3.690675 23 H 5.966244 3.365259 3.698309 3.235969 3.518889 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.353427 2.813780 4.269964 4.737851 5.214588 20 O 2.912286 4.342144 3.907077 4.214728 4.757014 21 C 4.339803 4.257342 4.927488 5.267772 5.856022 22 H 5.027419 3.780021 5.217547 5.615759 6.169156 23 H 4.948797 5.212803 5.704202 5.889906 6.663209 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.838634 4.144352 4.680775 0.000000 20 O 4.307705 4.768393 5.252797 2.230026 0.000000 21 C 4.904871 5.236640 5.826878 1.500000 1.507497 22 H 4.872513 5.127503 5.727090 1.046332 2.426247 23 H 5.778600 5.999204 6.758905 2.439680 2.067005 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747302 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 0.799906 -0.775570 1.470856 2 6 0 0.749020 -1.279161 0.030997 3 6 0 0.819622 1.280382 0.056027 4 6 0 0.842677 0.746704 1.485725 5 1 0 1.704847 -1.193836 1.980883 6 1 0 1.769884 1.103472 2.002447 7 6 0 -0.497150 -0.719067 -0.649257 8 1 0 -0.547979 -1.094737 -1.702959 9 6 0 -0.455524 0.803230 -0.633692 10 1 0 -0.486245 1.202654 -1.679398 11 1 0 0.850563 2.400920 0.066974 12 1 0 0.718115 -2.399692 0.020059 13 6 0 2.028782 0.735345 -0.699115 14 1 0 2.025532 1.133147 -1.745898 15 1 0 2.968769 1.092886 -0.206592 16 6 0 1.987133 -0.786968 -0.713430 17 1 0 1.963569 -1.164306 -1.767502 18 1 0 2.905533 -1.204530 -0.227446 19 8 0 -1.766027 -1.078293 0.037594 20 8 0 -1.780102 1.151515 0.065384 21 6 0 -2.780603 0.024543 0.103827 22 1 0 -2.809912 -1.045051 0.100905 23 1 0 -3.656821 0.406669 -0.376924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1133342 1.0624478 0.9619257 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 383.5420934012 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=911065. 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) = 0.243504711773 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0065 ********************************************************************** 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 -- -1.16831 -1.13497 -1.01223 -0.97607 -0.95370 Alpha occ. eigenvalues -- -0.91808 -0.85654 -0.79352 -0.76142 -0.74047 Alpha occ. eigenvalues -- -0.65830 -0.65314 -0.61568 -0.59617 -0.58164 Alpha occ. eigenvalues -- -0.57040 -0.53375 -0.49950 -0.49240 -0.48457 Alpha occ. eigenvalues -- -0.47241 -0.46819 -0.45856 -0.43912 -0.42629 Alpha occ. eigenvalues -- -0.41194 -0.40643 -0.37957 -0.31907 -0.31255 Alpha virt. eigenvalues -- -0.00337 -0.00063 0.06309 0.10473 0.12709 Alpha virt. eigenvalues -- 0.12994 0.13343 0.13723 0.14500 0.14876 Alpha virt. eigenvalues -- 0.15849 0.15908 0.17008 0.17995 0.18746 Alpha virt. eigenvalues -- 0.19190 0.19921 0.20225 0.20327 0.20593 Alpha virt. eigenvalues -- 0.21320 0.21391 0.21407 0.21793 0.21996 Alpha virt. eigenvalues -- 0.22455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146408 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100459 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144807 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862764 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863647 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.019067 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.889817 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.846874 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.884954 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854820 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862673 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 4.276907 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859473 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856694 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.287165 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858709 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857055 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 6.405275 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.491493 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.874248 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.727831 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909096 Mulliken charges: 1 1 C -0.146408 2 C -0.100459 3 C -0.144807 4 C -0.119766 5 H 0.137236 6 H 0.136353 7 C -0.019067 8 H 0.110183 9 C 0.153126 10 H 0.115046 11 H 0.145180 12 H 0.137327 13 C -0.276907 14 H 0.140527 15 H 0.143306 16 C -0.287165 17 H 0.141291 18 H 0.142945 19 O -0.405275 20 O -0.491493 21 C 0.125752 22 H 0.272169 23 H 0.090904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009172 2 C 0.036868 3 C 0.000374 4 C 0.016587 7 C 0.091116 9 C 0.268173 13 C 0.006926 16 C -0.002929 19 O -0.133105 20 O -0.491493 21 C 0.216656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6901 Y= -1.1199 Z= -3.3220 Tot= 4.4189 N-N= 3.835420934012D+02 E-N=-6.911395793952D+02 KE=-3.726769631108D+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 -0.018081774 0.132110079 0.061288922 2 6 -0.021991257 -0.037473876 -0.037778278 3 6 -0.043220190 0.014932983 -0.040619928 4 6 0.071301203 -0.113371510 0.061691409 5 1 -0.012316951 -0.011841061 -0.035224394 6 1 -0.017352338 0.001497926 -0.035260979 7 6 0.039290035 -0.008957526 -0.006461863 8 1 -0.003954496 -0.003315001 -0.004291289 9 6 -0.001600610 -0.010786142 -0.044959138 10 1 -0.010121693 0.001755714 -0.011964498 11 1 0.000138513 -0.001860420 -0.001205379 12 1 -0.000990997 0.001843963 -0.001104807 13 6 0.006017280 0.008715913 0.013948765 14 1 -0.006084437 -0.002821009 0.002161765 15 1 0.005026919 0.001093570 -0.004829448 16 6 0.010000428 -0.003143644 0.015082529 17 1 -0.006587223 -0.001694072 0.002100472 18 1 0.004607254 0.002493764 -0.004710073 19 8 0.025967786 0.013242342 0.151440984 20 8 0.005941849 -0.007214240 -0.006716396 21 6 -0.050856522 0.132030591 0.063951407 22 1 0.000606302 -0.117695934 -0.140236904 23 1 0.024260918 0.010457589 0.003697119 ------------------------------------------------------------------- Cartesian Forces: Max 0.151440984 RMS 0.045144549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126660987 RMS 0.022860043 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00433 0.00574 0.00680 0.00771 0.00834 Eigenvalues --- 0.02063 0.02212 0.02796 0.02894 0.03256 Eigenvalues --- 0.03336 0.03735 0.04302 0.04581 0.04661 Eigenvalues --- 0.04903 0.05026 0.05090 0.05283 0.05780 Eigenvalues --- 0.06543 0.07101 0.07613 0.07900 0.07901 Eigenvalues --- 0.07916 0.08005 0.08274 0.09036 0.09569 Eigenvalues --- 0.10206 0.11310 0.12265 0.12655 0.15999 Eigenvalues --- 0.16936 0.19102 0.20425 0.23578 0.25919 Eigenvalues --- 0.26287 0.27457 0.27863 0.28047 0.28937 Eigenvalues --- 0.29774 0.29836 0.29913 0.30617 0.31326 Eigenvalues --- 0.31461 0.31462 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.33018 0.37230 0.37230 RFO step: Lambda=-2.06427166D-01 EMin= 4.32983233D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.03468060 RMS(Int)= 0.00286938 Iteration 2 RMS(Cart)= 0.00263940 RMS(Int)= 0.00126759 Iteration 3 RMS(Cart)= 0.00002649 RMS(Int)= 0.00126737 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00126737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00251 0.00000 -0.00469 -0.00450 2.87966 R2 2.87795 -0.09949 0.00000 -0.09982 -0.09928 2.77867 R3 2.11615 -0.01849 0.00000 -0.01666 -0.01666 2.09949 R4 2.88417 0.00117 0.00000 0.00346 0.00331 2.88748 R5 2.11840 -0.00207 0.00000 -0.00187 -0.00187 2.11653 R6 2.88414 0.01237 0.00000 0.01375 0.01377 2.89791 R7 2.88416 -0.00466 0.00000 -0.00717 -0.00697 2.87719 R8 2.88416 0.00744 0.00000 0.00597 0.00581 2.88997 R9 2.11842 -0.00180 0.00000 -0.00162 -0.00162 2.11679 R10 2.88415 0.01737 0.00000 0.01776 0.01769 2.90184 R11 2.11615 -0.01835 0.00000 -0.01653 -0.01653 2.09962 R12 2.11616 -0.00388 0.00000 -0.00350 -0.00350 2.11266 R13 2.87795 -0.00074 0.00000 -0.00131 -0.00211 2.87584 R14 2.80982 -0.03701 0.00000 -0.03142 -0.03128 2.77854 R15 2.11614 -0.00645 0.00000 -0.00581 -0.00581 2.11033 R16 2.90583 -0.03641 0.00000 -0.03671 -0.03699 2.86884 R17 2.11617 -0.00645 0.00000 -0.00581 -0.00581 2.11036 R18 2.11615 -0.00652 0.00000 -0.00588 -0.00588 2.11027 R19 2.87796 0.01066 0.00000 0.01539 0.01530 2.89326 R20 2.11616 -0.00655 0.00000 -0.00590 -0.00590 2.11026 R21 2.11615 -0.00650 0.00000 -0.00586 -0.00586 2.11030 R22 2.83459 0.09210 0.00000 0.08540 0.08562 2.92020 R23 2.84876 -0.03879 0.00000 -0.03467 -0.03438 2.81437 R24 2.02201 0.11117 0.00000 0.09038 0.09038 2.11239 R25 2.02201 0.01000 0.00000 0.00813 0.00813 2.03014 A1 1.91767 0.01673 0.00000 0.01935 0.01925 1.93692 A2 1.91068 0.01360 0.00000 0.02813 0.02758 1.93826 A3 1.92432 0.00105 0.00000 0.00777 0.00681 1.93113 A4 1.90352 -0.00252 0.00000 0.00209 0.00179 1.90531 A5 1.91765 0.00813 0.00000 0.00739 0.00756 1.92521 A6 1.90361 -0.01002 0.00000 -0.01319 -0.01315 1.89046 A7 1.91767 -0.00356 0.00000 -0.00411 -0.00402 1.91366 A8 1.90352 0.00604 0.00000 -0.00039 -0.00031 1.90321 A9 1.91767 0.00183 0.00000 0.00805 0.00795 1.92562 A10 1.90353 0.00135 0.00000 0.00459 0.00435 1.90788 A11 1.91767 0.00933 0.00000 0.00931 0.00947 1.92714 A12 1.90355 -0.01285 0.00000 -0.01504 -0.01502 1.88852 A13 1.91768 -0.00684 0.00000 -0.00682 -0.00674 1.91094 A14 1.90358 0.00814 0.00000 0.00238 0.00244 1.90603 A15 1.91763 0.00083 0.00000 0.00546 0.00541 1.92304 A16 1.91766 0.01438 0.00000 0.01604 0.01599 1.93365 A17 1.92433 -0.00075 0.00000 0.00669 0.00579 1.93012 A18 1.91065 0.01666 0.00000 0.03057 0.03006 1.94072 A19 1.91064 0.00417 0.00000 0.00761 0.00793 1.91857 A20 1.91766 0.00385 0.00000 0.00378 0.00385 1.92151 A21 1.98475 -0.00855 0.00000 -0.01207 -0.01196 1.97279 A22 1.92430 0.00778 0.00000 0.01242 0.01160 1.93591 A23 1.89112 0.00649 0.00000 0.00915 0.00890 1.90003 A24 1.83392 -0.01384 0.00000 -0.02107 -0.02091 1.81301 A25 1.91767 -0.01112 0.00000 -0.00738 -0.00719 1.91048 A26 1.91071 0.00908 0.00000 0.01068 0.01094 1.92166 A27 2.03022 -0.00933 0.00000 -0.01462 -0.01461 2.01561 A28 1.92436 0.00729 0.00000 0.00799 0.00749 1.93185 A29 1.77982 0.01709 0.00000 0.02146 0.02156 1.80138 A30 1.89665 -0.01213 0.00000 -0.01697 -0.01718 1.87947 A31 1.91065 0.00103 0.00000 0.00160 0.00161 1.91225 A32 1.91069 0.00162 0.00000 0.00074 0.00075 1.91145 A33 1.91766 -0.00398 0.00000 -0.00319 -0.00323 1.91443 A34 1.87565 -0.00216 0.00000 -0.00302 -0.00303 1.87262 A35 1.92434 0.00511 0.00000 0.00509 0.00503 1.92937 A36 1.92436 -0.00154 0.00000 -0.00118 -0.00110 1.92326 A37 1.91767 -0.01014 0.00000 -0.00933 -0.00926 1.90841 A38 1.91068 0.00331 0.00000 0.00323 0.00323 1.91392 A39 1.91069 0.00315 0.00000 0.00273 0.00269 1.91338 A40 1.92436 0.00667 0.00000 0.00683 0.00673 1.93109 A41 1.92433 0.00040 0.00000 0.00031 0.00038 1.92471 A42 1.87561 -0.00313 0.00000 -0.00356 -0.00356 1.87205 A43 2.00422 0.00167 0.00000 0.00834 0.00909 2.01330 A44 1.99761 0.01988 0.00000 0.01942 0.02092 2.01852 A45 1.67057 -0.02443 0.00000 -0.02690 -0.02723 1.64333 A46 0.77197 0.12666 0.00000 0.16507 0.16578 0.93775 A47 2.49247 0.01495 0.00000 0.01082 0.00838 2.50085 A48 2.44247 0.10179 0.00000 0.13721 0.13471 2.57717 A49 1.83905 -0.00934 0.00000 -0.02171 -0.02277 1.81628 A50 1.91063 -0.06685 0.00000 -0.07536 -0.07534 1.83529 D1 -1.03920 0.00701 0.00000 0.01338 0.01357 -1.02564 D2 3.14105 0.00796 0.00000 0.01259 0.01271 -3.12943 D3 1.03806 0.00696 0.00000 0.00639 0.00657 1.04463 D4 3.12833 -0.01354 0.00000 -0.02638 -0.02661 3.10172 D5 1.02539 -0.01259 0.00000 -0.02717 -0.02746 0.99794 D6 -1.07759 -0.01358 0.00000 -0.03337 -0.03360 -1.11119 D7 0.00091 0.00195 0.00000 0.00158 0.00155 0.00246 D8 -2.10649 -0.02755 0.00000 -0.05105 -0.05107 -2.15756 D9 2.10836 0.03030 0.00000 0.05400 0.05400 2.16236 D10 0.00095 0.00081 0.00000 0.00137 0.00139 0.00234 D11 -3.12947 -0.00574 0.00000 -0.00607 -0.00644 -3.13591 D12 1.03812 -0.02046 0.00000 -0.02868 -0.02854 1.00958 D13 -1.01168 -0.00017 0.00000 0.00303 0.00258 -1.00910 D14 -1.02655 0.00049 0.00000 0.00178 0.00149 -1.02506 D15 3.14104 -0.01423 0.00000 -0.02083 -0.02061 3.12043 D16 1.09124 0.00606 0.00000 0.01088 0.01051 1.10176 D17 1.07640 0.00431 0.00000 0.00889 0.00858 1.08498 D18 -1.03920 -0.01041 0.00000 -0.01372 -0.01352 -1.05271 D19 -3.08899 0.00989 0.00000 0.01799 0.01760 -3.07139 D20 -1.03907 0.00842 0.00000 0.00980 0.00976 -1.02931 D21 3.12841 0.00447 0.00000 0.00519 0.00525 3.13367 D22 1.07660 0.00450 0.00000 0.00602 0.00609 1.08270 D23 1.03819 0.00303 0.00000 0.00435 0.00410 1.04229 D24 -1.07751 -0.00091 0.00000 -0.00026 -0.00041 -1.07791 D25 -3.12932 -0.00088 0.00000 0.00057 0.00043 -3.12889 D26 3.14114 0.00355 0.00000 0.00400 0.00386 -3.13818 D27 1.02544 -0.00039 0.00000 -0.00061 -0.00065 1.02479 D28 -1.02637 -0.00037 0.00000 0.00022 0.00019 -1.02618 D29 1.03811 -0.00244 0.00000 -0.00809 -0.00831 1.02980 D30 -3.12944 0.01634 0.00000 0.02981 0.02999 -3.09945 D31 3.14108 -0.00427 0.00000 -0.00788 -0.00800 3.13308 D32 -1.02647 0.01451 0.00000 0.03002 0.03030 -0.99617 D33 -1.03919 -0.00553 0.00000 -0.00483 -0.00500 -1.04419 D34 1.07644 0.01325 0.00000 0.03307 0.03330 1.10974 D35 -1.03920 0.01255 0.00000 0.01673 0.01673 -1.02247 D36 3.12827 0.00478 0.00000 0.00471 0.00504 3.13331 D37 0.97057 0.02061 0.00000 0.02972 0.02999 1.00056 D38 3.14103 0.00446 0.00000 0.00662 0.00654 -3.13561 D39 1.02531 -0.00331 0.00000 -0.00540 -0.00515 1.02016 D40 -1.13239 0.01251 0.00000 0.01961 0.01980 -1.11259 D41 1.03808 0.00257 0.00000 0.00263 0.00253 1.04062 D42 -1.07764 -0.00520 0.00000 -0.00940 -0.00916 -1.08679 D43 3.04785 0.01062 0.00000 0.01561 0.01579 3.06364 D44 -3.12936 -0.00241 0.00000 -0.00309 -0.00318 -3.13253 D45 -1.07751 -0.00348 0.00000 -0.00538 -0.00546 -1.08298 D46 1.03819 -0.00687 0.00000 -0.00839 -0.00838 1.02981 D47 1.07656 -0.00128 0.00000 -0.00121 -0.00107 1.07548 D48 3.12840 -0.00235 0.00000 -0.00350 -0.00336 3.12504 D49 -1.03909 -0.00573 0.00000 -0.00651 -0.00628 -1.04536 D50 -1.02642 0.00154 0.00000 0.00233 0.00236 -1.02407 D51 1.02542 0.00048 0.00000 0.00003 0.00007 1.02549 D52 3.14112 -0.00291 0.00000 -0.00298 -0.00285 3.13827 D53 0.00090 0.00303 0.00000 0.00540 0.00535 0.00625 D54 2.10841 0.01182 0.00000 0.01905 0.01911 2.12753 D55 -2.16269 0.00965 0.00000 0.01384 0.01371 -2.14898 D56 -2.10647 -0.00962 0.00000 -0.01445 -0.01472 -2.12119 D57 0.00104 -0.00082 0.00000 -0.00080 -0.00095 0.00009 D58 2.01312 -0.00300 0.00000 -0.00601 -0.00636 2.00676 D59 2.14251 -0.01343 0.00000 -0.01967 -0.01918 2.12334 D60 -2.03316 -0.00463 0.00000 -0.00602 -0.00541 -2.03857 D61 -0.02108 -0.00681 0.00000 -0.01123 -0.01082 -0.03189 D62 2.43782 -0.00950 0.00000 -0.01178 -0.01380 2.42402 D63 -1.71673 -0.00515 0.00000 -0.00344 -0.00524 -1.72197 D64 0.34009 -0.00019 0.00000 0.00443 0.00152 0.34161 D65 -2.38468 0.00151 0.00000 0.00262 0.00467 -2.38001 D66 -0.29873 -0.00532 0.00000 0.00065 0.00281 -0.29593 D67 1.73355 0.00627 0.00000 0.01317 0.01450 1.74806 D68 0.00078 -0.00042 0.00000 0.00011 0.00011 0.00089 D69 2.10825 0.00143 0.00000 0.00249 0.00243 2.11068 D70 -2.10668 0.00195 0.00000 0.00253 0.00246 -2.10422 D71 -2.10662 -0.00240 0.00000 -0.00308 -0.00302 -2.10965 D72 0.00085 -0.00055 0.00000 -0.00071 -0.00070 0.00015 D73 2.06910 -0.00003 0.00000 -0.00067 -0.00067 2.06843 D74 2.10826 -0.00195 0.00000 -0.00178 -0.00173 2.10653 D75 -2.06745 -0.00010 0.00000 0.00060 0.00059 -2.06686 D76 0.00080 0.00042 0.00000 0.00064 0.00062 0.00142 D77 -0.48091 0.00117 0.00000 -0.00004 0.00384 -0.47707 D78 2.67209 0.03528 0.00000 0.07540 0.06448 2.73657 D79 1.69954 -0.04250 0.00000 -0.07634 -0.07637 1.62317 D80 0.46282 -0.00474 0.00000 -0.00917 -0.01252 0.45031 D81 0.47519 0.03534 0.00000 0.07671 0.08383 0.55903 D82 -2.13897 0.00020 0.00000 0.01064 0.00852 -2.13045 Item Value Threshold Converged? Maximum Force 0.126661 0.000450 NO RMS Force 0.022860 0.000300 NO Maximum Displacement 0.321473 0.001800 NO RMS Displacement 0.035577 0.001200 NO Predicted change in Energy=-8.691505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352224 0.455696 0.036475 2 6 0 -0.828575 0.431007 0.033977 3 6 0 -1.704488 2.832457 0.005874 4 6 0 -2.856338 1.836916 0.022327 5 1 0 -2.758993 -0.100863 0.907740 6 1 0 -3.529690 2.015951 0.887790 7 6 0 -0.317116 1.157702 -1.209031 8 1 0 0.800606 1.141997 -1.226664 9 6 0 -0.840896 2.586367 -1.232036 10 1 0 0.004089 3.315907 -1.261766 11 1 0 -2.095376 3.882018 -0.013780 12 1 0 -0.456951 -0.625562 0.032046 13 6 0 -0.856906 2.606303 1.266226 14 1 0 -0.008876 3.332758 1.281904 15 1 0 -1.478017 2.801476 2.173508 16 6 0 -0.332624 1.167930 1.284027 17 1 0 0.783738 1.156090 1.308976 18 1 0 -0.690157 0.636972 2.199078 19 8 0 -0.820537 0.577287 -2.462659 20 8 0 -1.567753 2.668053 -2.562338 21 6 0 -1.236293 1.599032 -3.544858 22 1 0 -0.936437 0.536357 -3.719062 23 1 0 -0.880182 2.135873 -4.404573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523852 0.000000 3 C 2.463634 2.556360 0.000000 4 C 1.470409 2.467497 1.522541 0.000000 5 H 1.111001 2.184688 3.244952 2.132703 0.000000 6 H 2.132032 3.246085 2.185365 1.111073 2.252837 7 C 2.487120 1.527988 2.491104 2.902624 3.468065 8 H 3.465093 2.179209 3.263786 3.926338 4.332566 9 C 2.903962 2.499704 1.529305 2.489400 3.934330 10 H 3.926633 3.270310 2.181713 3.466749 4.900582 11 H 3.436303 3.676485 1.120160 2.182386 4.141610 12 H 2.182017 1.120021 3.676266 3.438161 2.518243 13 C 2.893679 2.500230 1.535587 2.477291 3.327942 14 H 3.914060 3.263340 2.180287 3.454289 4.415076 15 H 3.291479 3.258603 2.179653 2.730883 3.415647 16 C 2.478397 1.533508 2.507257 2.899752 2.763820 17 H 3.456019 2.179660 3.271016 3.920350 3.780458 18 H 2.733530 2.179276 3.264838 3.297037 2.547948 19 O 2.933687 2.500931 3.458441 3.450552 3.946783 20 O 3.501964 3.505940 2.577099 3.005284 4.596455 21 C 3.921538 3.786631 3.787907 3.925040 5.003388 22 H 4.014351 3.756066 4.442648 4.401757 5.013488 23 H 4.971198 4.754993 4.540567 4.857161 6.062474 6 7 8 9 10 6 H 0.000000 7 C 3.931143 0.000000 8 H 4.897568 1.117971 0.000000 9 C 3.471117 1.521827 2.186495 0.000000 10 H 4.335674 2.182613 2.315503 1.116741 0.000000 11 H 2.520376 3.465938 4.167194 2.176369 2.507131 12 H 4.141451 2.177122 2.508001 3.473011 4.173929 13 C 2.763242 2.918341 3.332572 2.498393 2.763258 14 H 3.779608 3.321240 3.427478 2.751227 2.543759 15 H 2.545483 3.935893 4.416691 3.471301 3.776558 16 C 3.331273 2.493127 2.754714 2.932725 3.347871 17 H 4.418418 2.748134 2.535735 3.337944 3.446937 18 H 3.418189 3.467784 3.770031 3.949103 4.431266 19 O 4.542552 1.470339 2.115345 2.356109 3.101965 20 O 4.022166 2.382581 3.118011 1.518123 2.140534 21 C 5.008179 2.548675 3.119593 2.545646 3.114276 22 H 5.489740 2.658925 3.097768 3.224432 3.827373 23 H 5.919745 3.389004 3.729871 3.204602 3.471548 11 12 13 14 15 11 H 0.000000 12 H 4.796333 0.000000 13 C 2.190816 3.482544 0.000000 14 H 2.516737 4.175071 1.116753 0.000000 15 H 2.516532 4.168097 1.116706 1.798776 0.000000 16 C 3.486814 2.190783 1.531047 2.188904 2.184394 17 H 4.179672 2.518759 2.190126 2.316647 2.927498 18 H 4.171535 2.518810 2.185471 2.927903 2.303575 19 O 4.306213 2.793312 4.245328 4.719445 5.183950 20 O 2.871801 4.337351 3.894486 4.201205 4.738575 21 C 4.291685 4.283740 4.930016 5.273518 5.848419 22 H 5.125007 3.956106 5.398527 5.804299 6.336123 23 H 4.879014 5.242922 5.690325 5.876030 6.638643 16 17 18 19 20 16 C 0.000000 17 H 1.116703 0.000000 18 H 1.116721 1.798369 0.000000 19 O 3.824208 4.139316 4.663942 0.000000 20 O 4.309343 4.775208 5.250386 2.222515 0.000000 21 C 4.931591 5.276024 5.849498 1.545306 1.489301 22 H 5.078816 5.350162 5.924116 1.262401 2.506132 23 H 5.796283 6.031023 6.774291 2.490738 2.037105 21 22 23 21 C 0.000000 22 H 1.117827 0.000000 23 H 1.074301 1.741132 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 0.813422 -0.755078 1.457115 2 6 0 0.766855 -1.275950 0.025805 3 6 0 0.789629 1.279948 0.068735 4 6 0 0.828546 0.715042 1.482063 5 1 0 1.690022 -1.165159 2.002760 6 1 0 1.714876 1.087246 2.039167 7 6 0 -0.482504 -0.732034 -0.665575 8 1 0 -0.532432 -1.111554 -1.715970 9 6 0 -0.475161 0.789514 -0.637351 10 1 0 -0.521370 1.203532 -1.673481 11 1 0 0.792446 2.399789 0.095293 12 1 0 0.742940 -2.395702 0.020249 13 6 0 2.022599 0.764855 -0.687896 14 1 0 2.021656 1.174079 -1.726969 15 1 0 2.949400 1.134434 -0.186413 16 6 0 2.009936 -0.765929 -0.713297 17 1 0 2.002650 -1.142183 -1.764679 18 1 0 2.929159 -1.168752 -0.223574 19 8 0 -1.727274 -1.091651 0.029493 20 8 0 -1.783064 1.130027 0.054122 21 6 0 -2.786083 0.030750 0.113800 22 1 0 -2.980190 -1.067973 0.182120 23 1 0 -3.649892 0.438518 -0.377814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1265080 1.0635315 0.9645705 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 383.4899799689 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002207 0.000974 -0.004530 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = 0.162835275612 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0044 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 -0.013003424 0.108796024 0.054979132 2 6 -0.016848300 -0.034365412 -0.031038667 3 6 -0.036735356 0.016068020 -0.034621317 4 6 0.060082460 -0.091160948 0.056557818 5 1 -0.010484817 -0.015831681 -0.031335223 6 1 -0.017977355 0.005059945 -0.031588744 7 6 0.028971547 -0.013861198 -0.014743107 8 1 -0.003650001 -0.002920545 -0.003561606 9 6 -0.003428155 -0.007455500 -0.033032960 10 1 -0.008833541 0.002476693 -0.010382322 11 1 0.000141701 -0.002162329 -0.000221404 12 1 -0.000933491 0.002106079 -0.000500656 13 6 0.005525217 0.005728328 0.009127635 14 1 -0.005152393 -0.002879745 0.001606421 15 1 0.004182026 0.000960136 -0.004277500 16 6 0.006667762 -0.000539645 0.010691781 17 1 -0.005908068 -0.001019657 0.001453813 18 1 0.003911173 0.002122765 -0.004091687 19 8 0.032228701 0.027813945 0.077822922 20 8 -0.002011187 -0.004018897 -0.012321965 21 6 -0.000137826 0.049817946 0.082440761 22 1 -0.036949924 -0.056443113 -0.086574658 23 1 0.020343254 0.011708788 0.003611531 ------------------------------------------------------------------- Cartesian Forces: Max 0.108796024 RMS 0.032100156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073279582 RMS 0.015043807 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.07D-02 DEPred=-8.69D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0569D+00 Trust test= 9.28D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00561 0.00626 0.00713 0.00801 Eigenvalues --- 0.01950 0.02142 0.02749 0.02874 0.03202 Eigenvalues --- 0.03718 0.03800 0.04275 0.04569 0.04646 Eigenvalues --- 0.04898 0.05052 0.05094 0.05269 0.05804 Eigenvalues --- 0.06567 0.07134 0.07617 0.07826 0.07878 Eigenvalues --- 0.08020 0.08109 0.08552 0.09083 0.09400 Eigenvalues --- 0.10264 0.11399 0.11770 0.12699 0.16956 Eigenvalues --- 0.18729 0.19000 0.21199 0.23101 0.25648 Eigenvalues --- 0.25915 0.27441 0.27649 0.27936 0.29222 Eigenvalues --- 0.29308 0.29789 0.29873 0.30391 0.31405 Eigenvalues --- 0.31461 0.31469 0.31581 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.32305 Eigenvalues --- 0.34809 0.37185 0.53413 RFO step: Lambda=-8.82918354D-02 EMin= 4.31432407D-03 Quartic linear search produced a step of 1.63328. Iteration 1 RMS(Cart)= 0.07340362 RMS(Int)= 0.03788262 Iteration 2 RMS(Cart)= 0.02380341 RMS(Int)= 0.01950537 Iteration 3 RMS(Cart)= 0.00880676 RMS(Int)= 0.01661168 Iteration 4 RMS(Cart)= 0.00155659 RMS(Int)= 0.01655782 Iteration 5 RMS(Cart)= 0.00007916 RMS(Int)= 0.01655768 Iteration 6 RMS(Cart)= 0.00000476 RMS(Int)= 0.01655767 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.01655767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87966 -0.00028 -0.00735 0.00120 -0.00368 2.87598 R2 2.77867 -0.07328 -0.16216 -0.11623 -0.27223 2.50644 R3 2.09949 -0.01280 -0.02721 -0.01335 -0.04056 2.05892 R4 2.88748 0.00259 0.00541 0.01567 0.01948 2.90696 R5 2.11653 -0.00230 -0.00305 -0.00639 -0.00945 2.10709 R6 2.89791 0.00943 0.02249 0.01681 0.03960 2.93751 R7 2.87719 -0.00222 -0.01139 -0.00386 -0.01267 2.86452 R8 2.88997 0.00471 0.00949 0.00538 0.01323 2.90320 R9 2.11679 -0.00207 -0.00265 -0.00600 -0.00865 2.10815 R10 2.90184 0.01218 0.02889 0.01604 0.04372 2.94556 R11 2.09962 -0.01290 -0.02700 -0.01433 -0.04133 2.05829 R12 2.11266 -0.00355 -0.00571 -0.00769 -0.01341 2.09925 R13 2.87584 0.00270 -0.00345 0.03345 0.01921 2.89505 R14 2.77854 -0.03698 -0.05110 -0.08607 -0.13412 2.64442 R15 2.11033 -0.00479 -0.00949 -0.00650 -0.01599 2.09435 R16 2.86884 -0.03185 -0.06042 -0.06612 -0.13165 2.73719 R17 2.11036 -0.00576 -0.00948 -0.01202 -0.02150 2.08886 R18 2.11027 -0.00563 -0.00960 -0.01103 -0.02063 2.08964 R19 2.89326 0.00901 0.02499 0.02434 0.04794 2.94119 R20 2.11026 -0.00586 -0.00964 -0.01225 -0.02189 2.08837 R21 2.11030 -0.00561 -0.00957 -0.01100 -0.02056 2.08973 R22 2.92020 0.03247 0.13983 -0.11268 0.03219 2.95239 R23 2.81437 -0.03647 -0.05616 -0.08531 -0.13828 2.67609 R24 2.11239 0.05724 0.14762 -0.02487 0.12275 2.23513 R25 2.03014 0.00970 0.01328 0.02039 0.03367 2.06381 A1 1.93692 0.01338 0.03144 0.03448 0.06387 2.00079 A2 1.93826 0.01078 0.04504 0.06021 0.09090 2.02916 A3 1.93113 0.00248 0.01113 0.05762 0.05071 1.98184 A4 1.90531 -0.00049 0.00292 0.01466 0.01482 1.92013 A5 1.92521 0.00671 0.01235 0.01534 0.02889 1.95410 A6 1.89046 -0.00947 -0.02147 -0.03479 -0.05514 1.83532 A7 1.91366 -0.00348 -0.00656 -0.01213 -0.01776 1.89589 A8 1.90321 0.00366 -0.00051 -0.01194 -0.01238 1.89083 A9 1.92562 0.00298 0.01298 0.02836 0.04055 1.96617 A10 1.90788 0.00168 0.00711 0.01094 0.01531 1.92319 A11 1.92714 0.00757 0.01547 0.01947 0.03594 1.96308 A12 1.88852 -0.01071 -0.02454 -0.02956 -0.05345 1.83507 A13 1.91094 -0.00497 -0.01101 -0.00545 -0.01579 1.89516 A14 1.90603 0.00452 0.00399 -0.01754 -0.01324 1.89278 A15 1.92304 0.00189 0.00883 0.02156 0.03014 1.95318 A16 1.93365 0.01110 0.02612 0.02606 0.05146 1.98511 A17 1.93012 0.00164 0.00946 0.05887 0.05166 1.98178 A18 1.94072 0.01276 0.04910 0.05984 0.09570 2.03642 A19 1.91857 0.00439 0.01294 0.01902 0.03489 1.95345 A20 1.92151 0.00088 0.00629 -0.01000 -0.00280 1.91871 A21 1.97279 -0.00572 -0.01954 -0.02533 -0.04194 1.93084 A22 1.93591 0.00595 0.01895 0.01976 0.03087 1.96677 A23 1.90003 0.00440 0.01454 0.01601 0.02743 1.92746 A24 1.81301 -0.01039 -0.03415 -0.02069 -0.05533 1.75768 A25 1.91048 -0.00585 -0.01174 0.01180 0.00177 1.91224 A26 1.92166 0.00757 0.01787 0.02017 0.03915 1.96081 A27 2.01561 -0.00661 -0.02387 -0.01478 -0.03939 1.97622 A28 1.93185 0.00406 0.01224 0.00358 0.01206 1.94392 A29 1.80138 0.01148 0.03522 0.02584 0.06006 1.86144 A30 1.87947 -0.01028 -0.02806 -0.04686 -0.07420 1.80527 A31 1.91225 0.00089 0.00263 0.00187 0.00473 1.91698 A32 1.91145 0.00075 0.00123 -0.00350 -0.00185 1.90960 A33 1.91443 -0.00245 -0.00527 0.00380 -0.00262 1.91181 A34 1.87262 -0.00156 -0.00494 -0.00376 -0.00887 1.86375 A35 1.92937 0.00343 0.00821 0.00245 0.01023 1.93960 A36 1.92326 -0.00102 -0.00179 -0.00107 -0.00178 1.92148 A37 1.90841 -0.00654 -0.01512 -0.00003 -0.01470 1.89371 A38 1.91392 0.00204 0.00528 0.00035 0.00574 1.91966 A39 1.91338 0.00223 0.00440 0.00177 0.00582 1.91920 A40 1.93109 0.00471 0.01099 0.00481 0.01461 1.94570 A41 1.92471 -0.00008 0.00062 -0.00300 -0.00139 1.92333 A42 1.87205 -0.00220 -0.00581 -0.00395 -0.00971 1.86234 A43 2.01330 0.00082 0.01484 -0.00180 0.02333 2.03663 A44 2.01852 0.00566 0.03416 -0.04082 0.00384 2.02236 A45 1.64333 -0.00369 -0.04448 0.08289 0.02720 1.67054 A46 0.93775 0.07107 0.27077 0.00729 0.27931 1.21706 A47 2.50085 -0.00484 0.01368 -0.16017 -0.17020 2.33065 A48 2.57717 0.06405 0.22001 0.05518 0.17816 2.75533 A49 1.81628 -0.01232 -0.03720 -0.04480 -0.10123 1.71505 A50 1.83529 -0.03616 -0.12305 0.07140 -0.02298 1.81232 D1 -1.02564 0.00647 0.02216 0.02846 0.05382 -0.97182 D2 -3.12943 0.00690 0.02076 0.02459 0.04764 -3.08179 D3 1.04463 0.00513 0.01074 0.00237 0.01614 1.06077 D4 3.10172 -0.01400 -0.04345 -0.11347 -0.15988 2.94184 D5 0.99794 -0.01357 -0.04485 -0.11734 -0.16606 0.83188 D6 -1.11119 -0.01535 -0.05487 -0.13956 -0.19756 -1.30875 D7 0.00246 0.00097 0.00253 -0.00286 -0.00068 0.00178 D8 -2.15756 -0.02437 -0.08341 -0.13960 -0.22493 -2.38250 D9 2.16236 0.02608 0.08820 0.14002 0.22988 2.39225 D10 0.00234 0.00073 0.00226 0.00328 0.00563 0.00797 D11 -3.13591 -0.00591 -0.01051 -0.01979 -0.03312 3.11416 D12 1.00958 -0.01688 -0.04661 -0.05057 -0.09511 0.91447 D13 -1.00910 -0.00101 0.00422 -0.00287 -0.00236 -1.01145 D14 -1.02506 -0.00011 0.00244 0.00071 0.00060 -1.02445 D15 3.12043 -0.01109 -0.03366 -0.03008 -0.06139 3.05904 D16 1.10176 0.00479 0.01717 0.01763 0.03137 1.13312 D17 1.08498 0.00368 0.01402 0.02062 0.03167 1.11666 D18 -1.05271 -0.00729 -0.02208 -0.01017 -0.03032 -1.08304 D19 -3.07139 0.00858 0.02875 0.03754 0.06243 -3.00895 D20 -1.02931 0.00655 0.01594 0.01827 0.03278 -0.99653 D21 3.13367 0.00359 0.00858 0.01213 0.02051 -3.12901 D22 1.08270 0.00374 0.00995 0.01567 0.02548 1.10818 D23 1.04229 0.00259 0.00670 0.00910 0.01374 1.05604 D24 -1.07791 -0.00037 -0.00066 0.00296 0.00148 -1.07644 D25 -3.12889 -0.00022 0.00071 0.00650 0.00645 -3.12244 D26 -3.13818 0.00246 0.00630 0.00413 0.00882 -3.12936 D27 1.02479 -0.00050 -0.00106 -0.00201 -0.00344 1.02135 D28 -1.02618 -0.00035 0.00031 0.00153 0.00153 -1.02465 D29 1.02980 -0.00375 -0.01357 -0.02924 -0.04624 0.98357 D30 -3.09945 0.01536 0.04898 0.10766 0.15928 -2.94017 D31 3.13308 -0.00408 -0.01306 -0.01681 -0.03230 3.10078 D32 -0.99617 0.01503 0.04949 0.12009 0.17322 -0.82295 D33 -1.04419 -0.00392 -0.00816 0.00280 -0.00848 -1.05266 D34 1.10974 0.01519 0.05439 0.13971 0.19704 1.30679 D35 -1.02247 0.01105 0.02733 0.04181 0.06998 -0.95249 D36 3.13331 0.00493 0.00823 0.01667 0.02695 -3.12293 D37 1.00056 0.01742 0.04898 0.07373 0.12237 1.12293 D38 -3.13561 0.00378 0.01068 0.01442 0.02590 -3.10971 D39 1.02016 -0.00234 -0.00841 -0.01071 -0.01713 1.00304 D40 -1.11259 0.01015 0.03234 0.04634 0.07830 -1.03429 D41 1.04062 0.00173 0.00414 0.00218 0.00680 1.04742 D42 -1.08679 -0.00439 -0.01496 -0.02295 -0.03622 -1.12301 D43 3.06364 0.00809 0.02580 0.03410 0.05920 3.12284 D44 -3.13253 -0.00228 -0.00519 -0.01170 -0.01710 3.13355 D45 -1.08298 -0.00321 -0.00892 -0.01721 -0.02617 -1.10915 D46 1.02981 -0.00554 -0.01368 -0.01835 -0.03116 0.99865 D47 1.07548 -0.00066 -0.00175 0.00224 0.00114 1.07663 D48 3.12504 -0.00159 -0.00549 -0.00327 -0.00792 3.11711 D49 -1.04536 -0.00392 -0.01025 -0.00440 -0.01291 -1.05827 D50 -1.02407 0.00144 0.00385 0.00666 0.01058 -1.01349 D51 1.02549 0.00052 0.00011 0.00115 0.00151 1.02700 D52 3.13827 -0.00181 -0.00465 0.00002 -0.00348 3.13479 D53 0.00625 0.00221 0.00873 0.00299 0.01087 0.01712 D54 2.12753 0.01042 0.03122 0.03830 0.06984 2.19737 D55 -2.14898 0.00637 0.02239 -0.00063 0.02107 -2.12791 D56 -2.12119 -0.00792 -0.02404 -0.02745 -0.05380 -2.17499 D57 0.00009 0.00029 -0.00155 0.00786 0.00517 0.00525 D58 2.00676 -0.00376 -0.01038 -0.03107 -0.04360 1.96316 D59 2.12334 -0.01012 -0.03132 -0.04401 -0.06866 2.05467 D60 -2.03857 -0.00190 -0.00884 -0.00871 -0.00970 -2.04827 D61 -0.03189 -0.00595 -0.01767 -0.04763 -0.05846 -0.09036 D62 2.42402 -0.01150 -0.02254 -0.05283 -0.09380 2.33022 D63 -1.72197 -0.00657 -0.00856 -0.03406 -0.05851 -1.78048 D64 0.34161 -0.00307 0.00248 -0.01460 -0.03993 0.30168 D65 -2.38001 0.00817 0.00763 0.08784 0.11439 -2.26562 D66 -0.29593 0.00521 0.00458 0.11199 0.13481 -0.16112 D67 1.74806 0.01092 0.02369 0.10841 0.14259 1.89064 D68 0.00089 0.00007 0.00018 0.00327 0.00332 0.00421 D69 2.11068 0.00136 0.00397 0.00674 0.01005 2.12074 D70 -2.10422 0.00153 0.00402 0.00297 0.00628 -2.09794 D71 -2.10965 -0.00164 -0.00494 -0.00311 -0.00748 -2.11713 D72 0.00015 -0.00035 -0.00115 0.00036 -0.00075 -0.00060 D73 2.06843 -0.00018 -0.00110 -0.00341 -0.00452 2.06391 D74 2.10653 -0.00121 -0.00282 0.00068 -0.00175 2.10478 D75 -2.06686 0.00007 0.00097 0.00415 0.00498 -2.06188 D76 0.00142 0.00025 0.00102 0.00039 0.00121 0.00263 D77 -0.47707 0.00432 0.00627 0.04939 0.09515 -0.38192 D78 2.73657 0.02934 0.10532 0.36770 0.32274 3.05932 D79 1.62317 -0.02899 -0.12474 -0.04193 -0.13549 1.48768 D80 0.45031 -0.00980 -0.02044 -0.09870 -0.14934 0.30097 D81 0.55903 0.04476 0.13692 0.39275 0.56765 1.12668 D82 -2.13045 0.00459 0.01391 0.06273 0.06534 -2.06511 Item Value Threshold Converged? Maximum Force 0.073280 0.000450 NO RMS Force 0.015044 0.000300 NO Maximum Displacement 0.812617 0.001800 NO RMS Displacement 0.096168 0.001200 NO Predicted change in Energy=-1.408480D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303997 0.516729 0.073414 2 6 0 -0.785536 0.417603 0.048128 3 6 0 -1.700537 2.818788 -0.036432 4 6 0 -2.778046 1.754750 0.031134 5 1 0 -2.816879 -0.121517 0.792221 6 1 0 -3.596657 1.931280 0.727606 7 6 0 -0.230845 1.146207 -1.187921 8 1 0 0.879106 1.117463 -1.222976 9 6 0 -0.787172 2.572398 -1.246922 10 1 0 0.026903 3.320900 -1.319803 11 1 0 -2.122388 3.848683 -0.113129 12 1 0 -0.437120 -0.641300 0.023525 13 6 0 -0.859775 2.629888 1.262434 14 1 0 -0.038530 3.369302 1.288476 15 1 0 -1.496420 2.828540 2.144471 16 6 0 -0.307553 1.175802 1.318175 17 1 0 0.796179 1.163890 1.372254 18 1 0 -0.675811 0.662046 2.225546 19 8 0 -0.770844 0.607738 -2.361240 20 8 0 -1.474210 2.697781 -2.515892 21 6 0 -1.295755 1.625742 -3.423801 22 1 0 -1.366455 0.522251 -3.843661 23 1 0 -0.817655 2.182761 -4.232426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521903 0.000000 3 C 2.382374 2.571005 0.000000 4 C 1.326351 2.399656 1.515839 0.000000 5 H 1.089536 2.229502 3.252426 2.025127 0.000000 6 H 2.024819 3.264247 2.228608 1.089201 2.196863 7 C 2.507024 1.538298 2.506681 2.888712 3.495091 8 H 3.489076 2.208289 3.310129 3.918379 4.388211 9 C 2.875730 2.514020 1.536305 2.503110 3.941445 10 H 3.903528 3.310654 2.209799 3.485054 4.939431 11 H 3.342110 3.685849 1.115583 2.198921 4.130915 12 H 2.197441 1.115022 3.684023 3.349783 2.554275 13 C 2.822231 2.524729 1.558723 2.441666 3.409045 14 H 3.840038 3.287705 2.195613 3.419450 4.489021 15 H 3.207168 3.273015 2.190456 2.694770 3.503574 16 C 2.443275 1.554462 2.544556 2.845170 2.873392 17 H 3.422994 2.193644 3.310087 3.863004 3.878517 18 H 2.702550 2.193841 3.289094 3.229371 2.693058 19 O 2.878607 2.416903 3.340330 3.326853 3.829149 20 O 3.485691 3.499669 2.492708 3.012746 4.549155 21 C 3.804862 3.711363 3.614067 3.761703 4.810569 22 H 4.027715 3.936298 4.458776 4.304147 4.899955 23 H 4.850272 4.630330 4.334787 4.712141 5.878237 6 7 8 9 10 6 H 0.000000 7 C 3.951490 0.000000 8 H 4.949699 1.110876 0.000000 9 C 3.493279 1.531992 2.212214 0.000000 10 H 4.387838 2.193882 2.364479 1.108281 0.000000 11 H 2.560613 3.469364 4.207171 2.167301 2.520728 12 H 4.134800 2.169177 2.525759 3.473388 4.209380 13 C 2.874825 2.932763 3.389454 2.511065 2.816318 14 H 3.878498 3.333418 3.495744 2.761117 2.609549 15 H 2.687671 3.941669 4.462130 3.474218 3.816298 16 C 3.426036 2.507443 2.805175 2.959769 3.416465 17 H 4.505714 2.758547 2.596970 3.369121 3.534353 18 H 3.519392 3.476228 3.810180 3.964830 4.486961 19 O 4.390666 1.399367 2.068284 2.258729 3.013676 20 O 3.951276 2.390993 3.115628 1.448457 2.017981 21 C 4.756226 2.522528 3.135602 2.427677 3.008288 22 H 5.277844 2.954977 3.502116 3.358827 4.017928 23 H 5.691047 3.269221 3.615335 3.010977 3.239138 11 12 13 14 15 11 H 0.000000 12 H 4.797786 0.000000 13 C 2.229759 3.523380 0.000000 14 H 2.556710 4.224205 1.105375 0.000000 15 H 2.555247 4.202418 1.105789 1.774991 0.000000 16 C 3.533631 2.234897 1.556413 2.210135 2.197206 17 H 4.234679 2.568814 2.214361 2.359577 2.936560 18 H 4.209114 2.569938 2.198597 2.934870 2.318117 19 O 4.169460 2.712668 4.150664 4.634970 5.075416 20 O 2.741893 4.321303 3.828562 4.121327 4.662250 21 C 4.072510 4.214355 4.812399 5.179399 5.700232 22 H 5.055042 4.143988 5.547167 6.017301 6.418223 23 H 4.631008 5.121840 5.513183 5.700463 6.445353 16 17 18 19 20 16 C 0.000000 17 H 1.105120 0.000000 18 H 1.105840 1.773896 0.000000 19 O 3.751723 4.087033 4.588091 0.000000 20 O 4.286908 4.756592 5.221388 2.210639 0.000000 21 C 4.864702 5.252774 5.764387 1.562338 1.416126 22 H 5.309703 5.682821 6.109975 1.599885 2.550983 23 H 5.664216 5.920726 6.636121 2.446268 1.908612 21 22 23 21 C 0.000000 22 H 1.182782 0.000000 23 H 1.092119 1.791540 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 0.838698 -0.709211 1.412628 2 6 0 0.784445 -1.280745 0.003161 3 6 0 0.697154 1.286176 0.118759 4 6 0 0.795055 0.614983 1.474370 5 1 0 1.572923 -1.152400 2.084630 6 1 0 1.505923 1.041327 2.180950 7 6 0 -0.468504 -0.765968 -0.725869 8 1 0 -0.525106 -1.142278 -1.769532 9 6 0 -0.528873 0.762687 -0.644818 10 1 0 -0.624190 1.217155 -1.651128 11 1 0 0.619872 2.396318 0.197103 12 1 0 0.762143 -2.395540 0.005795 13 6 0 1.980835 0.845153 -0.647582 14 1 0 1.984357 1.288938 -1.659953 15 1 0 2.873461 1.235664 -0.124619 16 6 0 2.038266 -0.708699 -0.715900 17 1 0 2.070754 -1.066896 -1.760854 18 1 0 2.957096 -1.078798 -0.224311 19 8 0 -1.626298 -1.109733 -0.019069 20 8 0 -1.785137 1.095147 -0.005053 21 6 0 -2.687090 0.019532 0.181885 22 1 0 -3.095939 -1.006625 0.604753 23 1 0 -3.509728 0.396366 -0.429660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1430763 1.0976146 0.9970417 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 385.9658805734 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.008510 0.002011 -0.011372 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = 0.425240377944E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0011 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 0.022835444 -0.017001530 0.036961509 2 6 -0.005404665 -0.020584401 -0.012570124 3 6 -0.016001953 0.013979343 -0.015796740 4 6 0.006056029 0.027276227 0.034650884 5 1 -0.004157856 -0.023564313 -0.020040993 6 1 -0.018454466 0.013775742 -0.021337945 7 6 0.015447368 0.004534342 0.002023223 8 1 -0.000930604 -0.001845374 -0.000576961 9 6 0.002411279 0.007087010 0.005852317 10 1 -0.002279987 0.005177380 -0.001699717 11 1 -0.000282572 -0.002634444 0.002681985 12 1 -0.001202543 0.002355783 0.002634279 13 6 0.004814790 -0.003009528 -0.001553101 14 1 -0.001160254 -0.001779823 0.000406226 15 1 0.001291539 0.000460880 -0.001181581 16 6 -0.000638519 0.006144486 -0.002437791 17 1 -0.002068894 0.000881897 0.000259213 18 1 0.001230234 0.000457412 -0.001396789 19 8 0.017970914 -0.004211717 -0.026973175 20 8 -0.033555629 0.013092522 -0.010635598 21 6 0.050764594 -0.039229254 0.044432700 22 1 -0.053876800 0.021500578 -0.010999803 23 1 0.017192547 -0.002863216 -0.002702016 ------------------------------------------------------------------- Cartesian Forces: Max 0.053876800 RMS 0.017157669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045639992 RMS 0.007404033 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-01 DEPred=-1.41D-01 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4107D+00 Trust test= 8.54D-01 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00499 0.00689 0.00710 0.01067 Eigenvalues --- 0.01352 0.01967 0.02136 0.02807 0.03135 Eigenvalues --- 0.03713 0.04161 0.04519 0.04595 0.04824 Eigenvalues --- 0.05091 0.05098 0.05177 0.05669 0.06649 Eigenvalues --- 0.06718 0.07442 0.07617 0.07725 0.07879 Eigenvalues --- 0.08249 0.08550 0.08957 0.09279 0.10107 Eigenvalues --- 0.10387 0.10782 0.12053 0.13170 0.15939 Eigenvalues --- 0.17278 0.18953 0.20794 0.24622 0.25820 Eigenvalues --- 0.27126 0.27305 0.27468 0.27668 0.29248 Eigenvalues --- 0.29629 0.29865 0.30436 0.31249 0.31459 Eigenvalues --- 0.31461 0.31554 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.32152 0.34575 Eigenvalues --- 0.35748 0.37339 0.57258 RFO step: Lambda=-6.07347774D-02 EMin= 4.06009131D-03 Quartic linear search produced a step of 0.26216. Iteration 1 RMS(Cart)= 0.06163492 RMS(Int)= 0.03302481 Iteration 2 RMS(Cart)= 0.01634454 RMS(Int)= 0.01636956 Iteration 3 RMS(Cart)= 0.00981393 RMS(Int)= 0.00845568 Iteration 4 RMS(Cart)= 0.00084533 RMS(Int)= 0.00842771 Iteration 5 RMS(Cart)= 0.00002056 RMS(Int)= 0.00842768 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00842768 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00842768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87598 -0.00217 -0.00097 -0.00679 -0.00648 2.86950 R2 2.50644 0.04564 -0.07137 0.17438 0.10685 2.61329 R3 2.05892 0.00254 -0.01063 0.01318 0.00255 2.06148 R4 2.90696 0.00634 0.00511 0.01262 0.01635 2.92331 R5 2.10709 -0.00267 -0.00248 -0.00479 -0.00727 2.09982 R6 2.93751 0.00308 0.01038 0.00098 0.01123 2.94873 R7 2.86452 -0.00083 -0.00332 -0.00093 -0.00237 2.86215 R8 2.90320 0.00217 0.00347 0.00473 0.00774 2.91094 R9 2.10815 -0.00251 -0.00227 -0.00452 -0.00679 2.10136 R10 2.94556 0.00230 0.01146 -0.00091 0.00986 2.95542 R11 2.05829 0.00246 -0.01084 0.01327 0.00244 2.06073 R12 2.09925 -0.00086 -0.00351 0.00065 -0.00286 2.09639 R13 2.89505 0.01141 0.00504 0.03209 0.03900 2.93405 R14 2.64442 0.01140 -0.03516 0.06257 0.03167 2.67609 R15 2.09435 0.00193 -0.00419 0.00798 0.00379 2.09813 R16 2.73719 -0.00188 -0.03451 0.02312 -0.01224 2.72495 R17 2.08886 -0.00204 -0.00564 -0.00078 -0.00641 2.08244 R18 2.08964 -0.00160 -0.00541 0.00008 -0.00533 2.08431 R19 2.94119 0.00591 0.01257 0.00602 0.01737 2.95857 R20 2.08837 -0.00206 -0.00574 -0.00074 -0.00648 2.08189 R21 2.08973 -0.00177 -0.00539 -0.00037 -0.00576 2.08397 R22 2.95239 -0.00852 0.00844 -0.00390 0.00107 2.95347 R23 2.67609 0.00670 -0.03625 0.04451 0.00377 2.67986 R24 2.23513 -0.01293 0.03218 -0.03368 -0.00150 2.23363 R25 2.06381 0.00807 0.00883 0.01090 0.01973 2.08354 A1 2.00079 -0.00325 0.01675 -0.01468 0.00068 2.00147 A2 2.02916 0.00210 0.02383 0.02848 0.03943 2.06859 A3 1.98184 0.01091 0.01329 0.08380 0.08441 2.06626 A4 1.92013 0.00620 0.00389 0.01452 0.01755 1.93768 A5 1.95410 -0.00209 0.00757 -0.00628 0.00165 1.95575 A6 1.83532 -0.00249 -0.01445 -0.00716 -0.02118 1.81414 A7 1.89589 -0.00052 -0.00466 0.00007 -0.00456 1.89134 A8 1.89083 -0.00680 -0.00325 -0.02198 -0.02459 1.86625 A9 1.96617 0.00564 0.01063 0.02039 0.03045 1.99662 A10 1.92319 0.00443 0.00401 0.00983 0.01313 1.93633 A11 1.96308 -0.00170 0.00942 -0.00396 0.00557 1.96864 A12 1.83507 -0.00149 -0.01401 -0.00404 -0.01804 1.81703 A13 1.89516 0.00073 -0.00414 0.00572 0.00117 1.89632 A14 1.89278 -0.00722 -0.00347 -0.02926 -0.03176 1.86103 A15 1.95318 0.00502 0.00790 0.02045 0.02809 1.98127 A16 1.98511 -0.00296 0.01349 -0.01075 0.00240 1.98751 A17 1.98178 0.01124 0.01354 0.08349 0.08451 2.06629 A18 2.03642 0.00160 0.02509 0.02666 0.03891 2.07532 A19 1.95345 0.00077 0.00915 -0.00427 0.00630 1.95975 A20 1.91871 -0.00058 -0.00073 0.00116 0.00096 1.91967 A21 1.93084 -0.00498 -0.01100 -0.03004 -0.04015 1.89069 A22 1.96677 0.00045 0.00809 0.00136 0.00585 1.97263 A23 1.92746 0.00230 0.00719 0.01105 0.01567 1.94313 A24 1.75768 0.00195 -0.01451 0.02224 0.00980 1.76747 A25 1.91224 0.00564 0.00046 0.02332 0.02254 1.93478 A26 1.96081 -0.00021 0.01026 -0.00780 0.00282 1.96362 A27 1.97622 0.00002 -0.01033 0.00571 -0.00672 1.96950 A28 1.94392 -0.00163 0.00316 0.00170 0.00477 1.94869 A29 1.86144 -0.00233 0.01575 -0.01231 0.00467 1.86611 A30 1.80527 -0.00213 -0.01945 -0.01292 -0.03158 1.77370 A31 1.91698 -0.00018 0.00124 -0.00256 -0.00145 1.91553 A32 1.90960 -0.00107 -0.00048 -0.00163 -0.00195 1.90765 A33 1.91181 0.00273 -0.00069 0.01350 0.01270 1.92451 A34 1.86375 0.00019 -0.00232 -0.00067 -0.00302 1.86074 A35 1.93960 -0.00262 0.00268 -0.01145 -0.00884 1.93076 A36 1.92148 0.00088 -0.00047 0.00243 0.00207 1.92355 A37 1.89371 0.00464 -0.00385 0.02194 0.01856 1.91227 A38 1.91966 -0.00101 0.00150 -0.00371 -0.00208 1.91757 A39 1.91920 -0.00137 0.00153 -0.00532 -0.00421 1.91499 A40 1.94570 -0.00318 0.00383 -0.01386 -0.01069 1.93501 A41 1.92333 0.00019 -0.00036 0.00003 0.00000 1.92333 A42 1.86234 0.00060 -0.00254 0.00027 -0.00223 1.86011 A43 2.03663 -0.00472 0.00612 -0.02701 -0.03012 2.00651 A44 2.02236 -0.00021 0.00101 0.00358 -0.00676 2.01560 A45 1.67054 0.00781 0.00713 0.02876 0.04668 1.71722 A46 1.21706 0.00435 0.07322 0.07670 0.18914 1.40620 A47 2.33065 -0.02184 -0.04462 -0.08599 -0.13647 2.19418 A48 2.75533 -0.00439 0.04671 -0.06597 -0.08279 2.67254 A49 1.71505 0.00036 -0.02654 0.03811 -0.00313 1.71192 A50 1.81232 0.00346 -0.00602 0.01960 0.00760 1.81992 D1 -0.97182 0.00480 0.01411 0.01299 0.02706 -0.94476 D2 -3.08179 0.00259 0.01249 0.00708 0.01950 -3.06229 D3 1.06077 -0.00149 0.00423 -0.00957 -0.00482 1.05596 D4 2.94184 -0.01140 -0.04191 -0.13797 -0.18108 2.76076 D5 0.83188 -0.01362 -0.04353 -0.14387 -0.18864 0.64324 D6 -1.30875 -0.01770 -0.05179 -0.16052 -0.21296 -1.52171 D7 0.00178 -0.00068 -0.00018 -0.00504 -0.00525 -0.00347 D8 -2.38250 -0.01229 -0.05897 -0.12648 -0.18929 -2.57178 D9 2.39225 0.01139 0.06027 0.11873 0.18274 2.57499 D10 0.00797 -0.00021 0.00148 -0.00271 -0.00130 0.00668 D11 3.11416 -0.00047 -0.00868 0.00992 0.00026 3.11442 D12 0.91447 -0.00119 -0.02494 0.01042 -0.01290 0.90156 D13 -1.01145 -0.00058 -0.00062 -0.00087 -0.00422 -1.01567 D14 -1.02445 0.00056 0.00016 0.01143 0.01059 -1.01386 D15 3.05904 -0.00017 -0.01609 0.01193 -0.00258 3.05647 D16 1.13312 0.00044 0.00822 0.00064 0.00610 1.13923 D17 1.11666 0.00295 0.00830 0.02285 0.02983 1.14649 D18 -1.08304 0.00223 -0.00795 0.02336 0.01667 -1.06637 D19 -3.00895 0.00284 0.01637 0.01206 0.02535 -2.98361 D20 -0.99653 -0.00321 0.00859 -0.00959 -0.00207 -0.99860 D21 -3.12901 -0.00162 0.00538 -0.00422 0.00053 -3.12848 D22 1.10818 -0.00093 0.00668 0.00083 0.00696 1.11513 D23 1.05604 -0.00058 0.00360 -0.00701 -0.00371 1.05232 D24 -1.07644 0.00101 0.00039 -0.00164 -0.00111 -1.07755 D25 -3.12244 0.00170 0.00169 0.00341 0.00532 -3.11712 D26 -3.12936 -0.00228 0.00231 -0.00900 -0.00746 -3.13682 D27 1.02135 -0.00069 -0.00090 -0.00363 -0.00486 1.01649 D28 -1.02465 0.00000 0.00040 0.00142 0.00157 -1.02308 D29 0.98357 -0.00568 -0.01212 -0.01945 -0.03146 0.95211 D30 -2.94017 0.01058 0.04176 0.13100 0.17420 -2.76596 D31 3.10078 -0.00277 -0.00847 -0.00789 -0.01658 3.08421 D32 -0.82295 0.01349 0.04541 0.14257 0.18908 -0.63387 D33 -1.05266 0.00143 -0.00222 0.01226 0.00917 -1.04349 D34 1.30679 0.01769 0.05166 0.16271 0.21483 1.52162 D35 -0.95249 0.00208 0.01834 0.01255 0.03125 -0.92124 D36 -3.12293 0.00016 0.00707 -0.00138 0.00572 -3.11721 D37 1.12293 0.00302 0.03208 0.01667 0.04842 1.17135 D38 -3.10971 0.00085 0.00679 0.00732 0.01479 -3.09492 D39 1.00304 -0.00107 -0.00449 -0.00661 -0.01074 0.99229 D40 -1.03429 0.00179 0.02053 0.01144 0.03196 -1.00233 D41 1.04742 -0.00134 0.00178 -0.00331 -0.00081 1.04661 D42 -1.12301 -0.00326 -0.00950 -0.01724 -0.02635 -1.14936 D43 3.12284 -0.00040 0.01552 0.00081 0.01635 3.13920 D44 3.13355 0.00087 -0.00448 0.00079 -0.00315 3.13040 D45 -1.10915 0.00037 -0.00686 -0.00245 -0.00876 -1.11791 D46 0.99865 0.00248 -0.00817 0.00791 0.00053 0.99918 D47 1.07663 -0.00001 0.00030 0.00562 0.00530 1.08193 D48 3.11711 -0.00051 -0.00208 0.00238 -0.00031 3.11680 D49 -1.05827 0.00160 -0.00339 0.01274 0.00898 -1.04929 D50 -1.01349 0.00072 0.00277 0.00511 0.00795 -1.00554 D51 1.02700 0.00022 0.00040 0.00187 0.00235 1.02934 D52 3.13479 0.00232 -0.00091 0.01223 0.01164 -3.13675 D53 0.01712 0.00006 0.00285 -0.01160 -0.00971 0.00741 D54 2.19737 0.00272 0.01831 -0.00350 0.01433 2.21170 D55 -2.12791 -0.00184 0.00552 -0.02460 -0.01800 -2.14591 D56 -2.17499 -0.00085 -0.01411 -0.00789 -0.02321 -2.19820 D57 0.00525 0.00182 0.00135 0.00021 0.00084 0.00609 D58 1.96316 -0.00275 -0.01143 -0.02088 -0.03150 1.93166 D59 2.05467 -0.00485 -0.01800 -0.03407 -0.04997 2.00470 D60 -2.04827 -0.00218 -0.00254 -0.02598 -0.02592 -2.07419 D61 -0.09036 -0.00674 -0.01533 -0.04707 -0.05826 -0.14862 D62 2.33022 -0.00109 -0.02459 0.00854 -0.02274 2.30748 D63 -1.78048 -0.00200 -0.01534 -0.01041 -0.03214 -1.81262 D64 0.30168 0.00054 -0.01047 0.00772 -0.01302 0.28865 D65 -2.26562 0.00705 0.02999 0.05497 0.08850 -2.17712 D66 -0.16112 0.01250 0.03534 0.07908 0.11568 -0.04544 D67 1.89064 0.00869 0.03738 0.06979 0.10857 1.99921 D68 0.00421 0.00029 0.00087 -0.00105 -0.00047 0.00374 D69 2.12074 0.00010 0.00264 0.00015 0.00241 2.12314 D70 -2.09794 -0.00104 0.00165 -0.00822 -0.00701 -2.10495 D71 -2.11713 0.00040 -0.00196 0.00058 -0.00133 -2.11846 D72 -0.00060 0.00021 -0.00020 0.00178 0.00155 0.00094 D73 2.06391 -0.00093 -0.00119 -0.00659 -0.00787 2.05603 D74 2.10478 0.00124 -0.00046 0.00699 0.00656 2.11133 D75 -2.06188 0.00105 0.00131 0.00819 0.00943 -2.05245 D76 0.00263 -0.00009 0.00032 -0.00019 0.00001 0.00264 D77 -0.38192 0.00566 0.02494 0.03543 0.06989 -0.31203 D78 3.05932 0.02262 0.08461 0.21797 0.24479 -2.97908 D79 1.48768 0.00550 -0.03552 0.08544 0.05609 1.54377 D80 0.30097 -0.00880 -0.03915 -0.05893 -0.10366 0.19731 D81 1.12668 0.04076 0.14882 0.43641 0.56598 1.69266 D82 -2.06511 0.01164 0.01713 0.01150 0.02673 -2.03839 Item Value Threshold Converged? Maximum Force 0.045640 0.000450 NO RMS Force 0.007404 0.000300 NO Maximum Displacement 0.673501 0.001800 NO RMS Displacement 0.076748 0.001200 NO Predicted change in Energy=-5.918440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262752 0.480233 0.098730 2 6 0 -0.747181 0.395323 0.058834 3 6 0 -1.708039 2.841444 -0.038581 4 6 0 -2.770605 1.765381 0.045106 5 1 0 -2.811734 -0.271044 0.668144 6 1 0 -3.696830 1.979580 0.579330 7 6 0 -0.181534 1.145594 -1.170063 8 1 0 0.926995 1.120319 -1.204824 9 6 0 -0.758077 2.586201 -1.224019 10 1 0 0.047160 3.347320 -1.294898 11 1 0 -2.136162 3.862745 -0.139452 12 1 0 -0.388968 -0.655907 0.022634 13 6 0 -0.862941 2.644716 1.262577 14 1 0 -0.045360 3.383043 1.290813 15 1 0 -1.497365 2.842931 2.142780 16 6 0 -0.292776 1.187910 1.323815 17 1 0 0.807241 1.199197 1.383471 18 1 0 -0.651902 0.676345 2.232372 19 8 0 -0.746668 0.577443 -2.337644 20 8 0 -1.407797 2.730577 -2.503211 21 6 0 -1.311848 1.609463 -3.366325 22 1 0 -1.722857 0.611250 -3.847715 23 1 0 -0.739993 2.087660 -4.178696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518472 0.000000 3 C 2.429378 2.629876 0.000000 4 C 1.382893 2.443664 1.514584 0.000000 5 H 1.090886 2.253372 3.377157 2.129999 0.000000 6 H 2.129694 3.388395 2.253867 1.090491 2.420040 7 C 2.526660 1.546949 2.546836 2.926441 3.507680 8 H 3.504776 2.219306 3.356456 3.956094 4.407040 9 C 2.906684 2.538854 1.540402 2.516882 3.995202 10 H 3.936760 3.343330 2.216972 3.498277 5.011923 11 H 3.393249 3.740535 1.111990 2.198981 4.265773 12 H 2.192641 1.111175 3.738336 3.396371 2.536651 13 C 2.828249 2.553853 1.563939 2.427890 3.557078 14 H 3.842420 3.307083 2.196615 3.405228 4.625245 15 H 3.216566 3.300969 2.191511 2.680017 3.687677 16 C 2.425375 1.560402 2.567735 2.847491 2.983891 17 H 3.404751 2.194790 3.323528 3.861705 3.971182 18 H 2.680621 2.193700 3.310636 3.234043 2.830059 19 O 2.871215 2.403388 3.366841 3.344400 3.744221 20 O 3.544727 3.529008 2.485324 3.046764 4.586749 21 C 3.766428 3.677594 3.570521 3.713508 4.697116 22 H 3.985358 4.032331 4.414010 4.193309 4.728327 23 H 4.816533 4.562973 4.318084 4.697632 5.774726 6 7 8 9 10 6 H 0.000000 7 C 4.014127 0.000000 8 H 5.030040 1.109362 0.000000 9 C 3.500903 1.552631 2.233528 0.000000 10 H 4.404646 2.217089 2.396196 1.110285 0.000000 11 H 2.549243 3.502234 4.247217 2.169094 2.523413 12 H 4.265871 2.170475 2.528516 3.493086 4.236971 13 C 2.990010 2.937587 3.408186 2.489494 2.804036 14 H 3.976072 3.328758 3.506223 2.732637 2.587612 15 H 2.833266 3.948074 4.477876 3.456557 3.802314 16 C 3.573315 2.496716 2.808279 2.943328 3.411197 17 H 4.641368 2.738811 2.592265 3.342605 3.516506 18 H 3.701697 3.466699 3.808457 3.950375 4.479333 19 O 4.379290 1.416128 2.092641 2.296824 3.064262 20 O 3.912254 2.406902 3.119294 1.441982 1.989295 21 C 4.625291 2.513236 3.150201 2.418710 3.026196 22 H 5.036628 3.135446 3.777001 3.422720 4.139555 23 H 5.602979 3.201756 3.543799 2.996496 3.243863 11 12 13 14 15 11 H 0.000000 12 H 4.847389 0.000000 13 C 2.251749 3.557558 0.000000 14 H 2.578222 4.247289 1.101982 0.000000 15 H 2.580051 4.238565 1.102968 1.768018 0.000000 16 C 3.562859 2.258758 1.565605 2.209278 2.204730 17 H 4.251753 2.593107 2.212159 2.346209 2.930805 18 H 4.240487 2.593640 2.204433 2.929273 2.327431 19 O 4.189982 2.687009 4.153159 4.639927 5.076433 20 O 2.720235 4.345823 3.805969 4.083695 4.648212 21 C 4.021130 4.179552 4.764452 5.141840 5.648548 22 H 4.949167 4.285388 5.566823 6.074644 6.396661 23 H 4.627711 5.030065 5.471095 5.663573 6.411326 16 17 18 19 20 16 C 0.000000 17 H 1.101691 0.000000 18 H 1.102790 1.767231 0.000000 19 O 3.739649 4.080185 4.572068 0.000000 20 O 4.274251 4.728405 5.216991 2.258426 0.000000 21 C 4.818052 5.217223 5.714162 1.562906 1.418122 22 H 5.396516 5.840581 6.174029 1.798444 2.529526 23 H 5.593494 5.841318 6.565163 2.381233 1.914825 21 22 23 21 C 0.000000 22 H 1.181987 0.000000 23 H 1.102560 1.804262 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 0.845101 -0.780129 1.389121 2 6 0 0.782333 -1.308453 -0.033093 3 6 0 0.682606 1.312048 0.165085 4 6 0 0.790310 0.597524 1.496182 5 1 0 1.428221 -1.334789 2.125569 6 1 0 1.337297 1.076585 2.308879 7 6 0 -0.460426 -0.761090 -0.774035 8 1 0 -0.512175 -1.112341 -1.825049 9 6 0 -0.515579 0.785368 -0.647195 10 1 0 -0.604274 1.274906 -1.639776 11 1 0 0.581197 2.413977 0.274588 12 1 0 0.747985 -2.418648 -0.064665 13 6 0 1.971871 0.877566 -0.606231 14 1 0 1.982244 1.341899 -1.605556 15 1 0 2.860378 1.256015 -0.073436 16 6 0 2.034516 -0.682472 -0.722324 17 1 0 2.077045 -0.996073 -1.777582 18 1 0 2.952103 -1.063368 -0.243681 19 8 0 -1.615088 -1.139748 -0.046854 20 8 0 -1.785537 1.112237 -0.047467 21 6 0 -2.642126 0.010857 0.206086 22 1 0 -3.110057 -0.822713 0.901280 23 1 0 -3.466601 0.297321 -0.467575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0778935 1.1067117 0.9980333 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 384.7007585957 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.010971 0.002898 -0.000993 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.169298868560E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9995 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 -0.008943700 0.043261350 0.025510198 2 6 -0.008000696 -0.003961989 -0.007153595 3 6 -0.008563452 -0.002572319 -0.009027197 4 6 0.023302142 -0.037092711 0.029137590 5 1 0.000767069 -0.007615215 -0.019464363 6 1 -0.004102318 0.004872001 -0.020047584 7 6 -0.005225701 0.009742933 -0.004149238 8 1 -0.003037614 -0.001962435 -0.002586127 9 6 0.006019310 -0.000177563 0.003671916 10 1 -0.001115419 0.003141860 0.001498263 11 1 0.000061341 -0.002138639 0.003844234 12 1 -0.000348440 0.001996767 0.004224561 13 6 0.004461099 -0.005180051 -0.003012638 14 1 0.000122167 -0.000707378 0.000443908 15 1 0.000498297 -0.000239218 -0.000258290 16 6 -0.001422126 0.007119667 -0.004138436 17 1 -0.000364059 0.000838490 0.000338952 18 1 0.000197740 0.000334147 -0.000334289 19 8 0.010124768 0.008277927 -0.038645608 20 8 -0.034862289 0.006066985 -0.009658578 21 6 0.049777934 -0.056144842 0.034386522 22 1 -0.032533388 0.041234795 0.014780668 23 1 0.013187333 -0.009094563 0.000639131 ------------------------------------------------------------------- Cartesian Forces: Max 0.056144842 RMS 0.017021177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037177624 RMS 0.007656967 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.95D-02 DEPred=-5.92D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 1.4270D+00 2.7757D+00 Trust test= 1.00D+00 RLast= 9.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00478 0.00646 0.00694 0.00966 Eigenvalues --- 0.01518 0.01585 0.02102 0.02749 0.03144 Eigenvalues --- 0.03700 0.04122 0.04468 0.04579 0.04731 Eigenvalues --- 0.04981 0.05067 0.05171 0.05648 0.06761 Eigenvalues --- 0.06884 0.07590 0.07748 0.07889 0.07997 Eigenvalues --- 0.08274 0.08745 0.08965 0.09369 0.10425 Eigenvalues --- 0.10874 0.11824 0.12308 0.14091 0.15002 Eigenvalues --- 0.17192 0.18744 0.21015 0.24964 0.25906 Eigenvalues --- 0.27009 0.27388 0.27646 0.27758 0.29332 Eigenvalues --- 0.29654 0.29849 0.30562 0.31258 0.31461 Eigenvalues --- 0.31475 0.31540 0.31579 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.32434 0.34796 Eigenvalues --- 0.36983 0.46437 0.71386 RFO step: Lambda=-7.04513273D-02 EMin= 3.79129196D-03 Quartic linear search produced a step of 1.24546. Iteration 1 RMS(Cart)= 0.08765458 RMS(Int)= 0.07477191 Iteration 2 RMS(Cart)= 0.04692943 RMS(Int)= 0.05129917 Iteration 3 RMS(Cart)= 0.01455476 RMS(Int)= 0.04312170 Iteration 4 RMS(Cart)= 0.00701760 RMS(Int)= 0.03995423 Iteration 5 RMS(Cart)= 0.00357316 RMS(Int)= 0.03864410 Iteration 6 RMS(Cart)= 0.00180887 RMS(Int)= 0.03807283 Iteration 7 RMS(Cart)= 0.00091007 RMS(Int)= 0.03780975 Iteration 8 RMS(Cart)= 0.00045695 RMS(Int)= 0.03768397 Iteration 9 RMS(Cart)= 0.00022923 RMS(Int)= 0.03762248 Iteration 10 RMS(Cart)= 0.00011496 RMS(Int)= 0.03759204 Iteration 11 RMS(Cart)= 0.00005764 RMS(Int)= 0.03757689 Iteration 12 RMS(Cart)= 0.00002890 RMS(Int)= 0.03756931 Iteration 13 RMS(Cart)= 0.00001449 RMS(Int)= 0.03756552 Iteration 14 RMS(Cart)= 0.00000726 RMS(Int)= 0.03756362 Iteration 15 RMS(Cart)= 0.00000364 RMS(Int)= 0.03756267 Iteration 16 RMS(Cart)= 0.00000183 RMS(Int)= 0.03756220 Iteration 17 RMS(Cart)= 0.00000092 RMS(Int)= 0.03756196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86950 -0.00289 -0.00807 -0.01649 -0.02325 2.84625 R2 2.61329 -0.03136 0.13308 -0.14649 -0.00605 2.60724 R3 2.06148 -0.00530 0.00318 -0.02179 -0.01862 2.04286 R4 2.92331 0.00031 0.02036 -0.00117 0.01453 2.93784 R5 2.09982 -0.00214 -0.00905 -0.00613 -0.01519 2.08463 R6 2.94873 -0.00158 0.01398 -0.00265 0.01010 2.95883 R7 2.86215 -0.00265 -0.00295 -0.01587 -0.01389 2.84825 R8 2.91094 -0.00330 0.00964 -0.00654 0.00585 2.91679 R9 2.10136 -0.00234 -0.00846 -0.00679 -0.01525 2.08611 R10 2.95542 -0.00242 0.01228 -0.00277 0.00750 2.96292 R11 2.06073 -0.00538 0.00304 -0.02182 -0.01879 2.04194 R12 2.09639 -0.00291 -0.00356 -0.00939 -0.01295 2.08344 R13 2.93405 -0.00509 0.04858 -0.01856 0.02982 2.96387 R14 2.67609 0.00119 0.03945 0.00574 0.05890 2.73499 R15 2.09813 0.00125 0.00472 0.00270 0.00742 2.10556 R16 2.72495 -0.00183 -0.01524 -0.00763 -0.02559 2.69936 R17 2.08244 -0.00037 -0.00799 -0.00091 -0.00889 2.07355 R18 2.08431 -0.00054 -0.00664 -0.00173 -0.00836 2.07594 R19 2.95857 -0.00818 0.02164 -0.02259 -0.00560 2.95297 R20 2.08189 -0.00034 -0.00807 -0.00078 -0.00885 2.07304 R21 2.08397 -0.00049 -0.00718 -0.00156 -0.00873 2.07524 R22 2.95347 -0.03430 0.00134 -0.06265 -0.06693 2.88654 R23 2.67986 -0.00081 0.00470 -0.00161 -0.00491 2.67495 R24 2.23363 -0.02953 -0.00187 -0.04707 -0.04894 2.18469 R25 2.08354 0.00242 0.02457 0.00520 0.02977 2.11331 A1 2.00147 0.00302 0.00085 0.01452 0.01052 2.01199 A2 2.06859 -0.00060 0.04911 0.00677 0.02109 2.08968 A3 2.06626 0.00255 0.10513 0.01399 0.08756 2.15381 A4 1.93768 0.00040 0.02185 -0.00039 0.01964 1.95732 A5 1.95575 0.00145 0.00205 0.00226 0.00341 1.95916 A6 1.81414 -0.00102 -0.02638 0.00542 -0.01761 1.79653 A7 1.89134 -0.00196 -0.00567 -0.00566 -0.00961 1.88172 A8 1.86625 0.00155 -0.03062 0.00330 -0.02723 1.83901 A9 1.99662 -0.00030 0.03792 -0.00447 0.03114 2.02776 A10 1.93633 -0.00094 0.01636 -0.00028 0.01719 1.95352 A11 1.96864 0.00133 0.00693 0.00181 0.00695 1.97559 A12 1.81703 -0.00015 -0.02246 0.00608 -0.01525 1.80178 A13 1.89632 -0.00064 0.00145 -0.00273 -0.00280 1.89352 A14 1.86103 0.00064 -0.03955 -0.00193 -0.03927 1.82176 A15 1.98127 -0.00028 0.03498 -0.00289 0.03082 2.01209 A16 1.98751 0.00326 0.00298 0.01553 0.01759 2.00509 A17 2.06629 0.00305 0.10525 0.01420 0.08648 2.15277 A18 2.07532 -0.00120 0.04846 0.00649 0.01865 2.09397 A19 1.95975 0.00154 0.00784 0.00808 0.01776 1.97751 A20 1.91967 -0.00500 0.00119 -0.01659 -0.00867 1.91099 A21 1.89069 -0.00400 -0.05000 -0.02425 -0.06708 1.82361 A22 1.97263 0.00324 0.00729 0.01337 0.01014 1.98277 A23 1.94313 -0.00035 0.01952 -0.00349 0.00654 1.94968 A24 1.76747 0.00442 0.01220 0.02200 0.03766 1.80514 A25 1.93478 0.00097 0.02807 -0.00529 0.01400 1.94879 A26 1.96362 0.00004 0.00351 0.00292 0.00527 1.96889 A27 1.96950 0.00220 -0.00837 0.00537 -0.01250 1.95700 A28 1.94869 0.00152 0.00595 0.01285 0.02628 1.97497 A29 1.86611 -0.00387 0.00581 -0.01268 -0.00186 1.86425 A30 1.77370 -0.00117 -0.03933 -0.00332 -0.03641 1.73729 A31 1.91553 0.00128 -0.00181 0.00816 0.00547 1.92100 A32 1.90765 0.00068 -0.00242 0.00269 0.00140 1.90905 A33 1.92451 -0.00222 0.01581 -0.01199 0.00338 1.92789 A34 1.86074 -0.00037 -0.00376 -0.00007 -0.00393 1.85681 A35 1.93076 0.00149 -0.01101 0.00627 -0.00416 1.92660 A36 1.92355 -0.00078 0.00257 -0.00454 -0.00235 1.92120 A37 1.91227 -0.00055 0.02312 -0.00849 0.01500 1.92727 A38 1.91757 0.00059 -0.00260 0.00811 0.00657 1.92415 A39 1.91499 0.00033 -0.00524 0.00018 -0.00630 1.90868 A40 1.93501 0.00112 -0.01331 0.00541 -0.00971 1.92529 A41 1.92333 -0.00139 0.00000 -0.00543 -0.00399 1.91934 A42 1.86011 -0.00007 -0.00278 0.00055 -0.00224 1.85787 A43 2.00651 -0.00641 -0.03752 -0.03270 -0.09225 1.91426 A44 2.01560 -0.00929 -0.00842 -0.01905 -0.05400 1.96160 A45 1.71722 0.01364 0.05814 0.03374 0.11942 1.83663 A46 1.40620 0.00093 0.23557 0.06917 0.43327 1.83947 A47 2.19418 -0.01825 -0.16997 -0.08155 -0.26646 1.92772 A48 2.67254 -0.03718 -0.10311 -0.24011 -0.44645 2.22609 A49 1.71192 0.01018 -0.00390 0.08979 0.06988 1.78180 A50 1.81992 0.01646 0.00947 0.06711 0.02383 1.84375 D1 -0.94476 -0.00111 0.03370 -0.00551 0.02719 -0.91758 D2 -3.06229 0.00011 0.02429 0.00045 0.02306 -3.03922 D3 1.05596 0.00032 -0.00600 0.00105 -0.00532 1.05063 D4 2.76076 -0.01061 -0.22553 -0.07131 -0.29456 2.46620 D5 0.64324 -0.00938 -0.23494 -0.06534 -0.29868 0.34456 D6 -1.52171 -0.00918 -0.26524 -0.06474 -0.32707 -1.84877 D7 -0.00347 -0.00063 -0.00654 -0.00213 -0.00830 -0.01177 D8 -2.57178 -0.00874 -0.23575 -0.06477 -0.31429 -2.88608 D9 2.57499 0.00778 0.22759 0.06110 0.30270 2.87769 D10 0.00668 -0.00034 -0.00161 -0.00153 -0.00329 0.00339 D11 3.11442 0.00019 0.00033 0.00813 0.00791 3.12233 D12 0.90156 -0.00134 -0.01607 -0.00268 -0.01235 0.88922 D13 -1.01567 -0.00207 -0.00526 -0.00810 -0.01905 -1.03472 D14 -1.01386 0.00094 0.01319 0.00686 0.01846 -0.99541 D15 3.05647 -0.00059 -0.00321 -0.00395 -0.00180 3.05466 D16 1.13923 -0.00132 0.00760 -0.00937 -0.00850 1.13072 D17 1.14649 0.00036 0.03716 0.00013 0.03413 1.18062 D18 -1.06637 -0.00117 0.02076 -0.01068 0.01387 -1.05250 D19 -2.98361 -0.00190 0.03157 -0.01610 0.00717 -2.97643 D20 -0.99860 0.00245 -0.00258 0.01626 0.01103 -0.98758 D21 -3.12848 0.00104 0.00066 0.00980 0.00897 -3.11951 D22 1.11513 0.00058 0.00867 0.00428 0.01157 1.12671 D23 1.05232 0.00309 -0.00463 0.01982 0.01368 1.06600 D24 -1.07755 0.00168 -0.00138 0.01336 0.01162 -1.06593 D25 -3.11712 0.00123 0.00662 0.00785 0.01422 -3.10290 D26 -3.13682 0.00153 -0.00930 0.01228 0.00103 -3.13579 D27 1.01649 0.00012 -0.00606 0.00581 -0.00103 1.01546 D28 -1.02308 -0.00034 0.00195 0.00030 0.00157 -1.02151 D29 0.95211 -0.00018 -0.03918 0.00089 -0.03559 0.91652 D30 -2.76596 0.00950 0.21696 0.06662 0.28334 -2.48262 D31 3.08421 -0.00075 -0.02064 -0.00157 -0.02118 3.06303 D32 -0.63387 0.00893 0.23549 0.06417 0.29776 -0.33611 D33 -1.04349 -0.00042 0.01142 0.00001 0.01054 -1.03295 D34 1.52162 0.00925 0.26756 0.06574 0.32947 1.85109 D35 -0.92124 0.00338 0.03892 0.01946 0.05945 -0.86179 D36 -3.11721 0.00057 0.00712 0.00431 0.00820 -3.10901 D37 1.17135 0.00060 0.06031 0.00314 0.05830 1.22965 D38 -3.09492 0.00277 0.01842 0.01925 0.04080 -3.05412 D39 0.99229 -0.00004 -0.01338 0.00411 -0.01046 0.98184 D40 -1.00233 0.00000 0.03981 0.00294 0.03964 -0.96268 D41 1.04661 0.00310 -0.00101 0.02542 0.02850 1.07511 D42 -1.14936 0.00029 -0.03282 0.01028 -0.02275 -1.17211 D43 3.13920 0.00032 0.02037 0.00911 0.02735 -3.11663 D44 3.13040 -0.00160 -0.00393 -0.01003 -0.01188 3.11851 D45 -1.11791 -0.00092 -0.01091 -0.00390 -0.01268 -1.13059 D46 0.99918 -0.00285 0.00066 -0.01540 -0.01253 0.98664 D47 1.08193 -0.00075 0.00660 -0.01171 -0.00809 1.07384 D48 3.11680 -0.00007 -0.00039 -0.00558 -0.00888 3.10792 D49 -1.04929 -0.00201 0.01119 -0.01708 -0.00874 -1.05803 D50 -1.00554 -0.00022 0.00991 -0.00532 0.00428 -1.00126 D51 1.02934 0.00046 0.00292 0.00081 0.00348 1.03283 D52 -3.13675 -0.00148 0.01449 -0.01070 0.00363 -3.13313 D53 0.00741 -0.00090 -0.01210 -0.01008 -0.02654 -0.01913 D54 2.21170 0.00106 0.01785 -0.00049 0.01317 2.22487 D55 -2.14591 -0.00167 -0.02242 -0.00513 -0.01847 -2.16438 D56 -2.19820 -0.00144 -0.02891 -0.01784 -0.05110 -2.24931 D57 0.00609 0.00052 0.00104 -0.00825 -0.01139 -0.00531 D58 1.93166 -0.00221 -0.03923 -0.01289 -0.04303 1.88863 D59 2.00470 -0.00517 -0.06223 -0.03310 -0.08767 1.91703 D60 -2.07419 -0.00321 -0.03229 -0.02352 -0.04796 -2.12215 D61 -0.14862 -0.00594 -0.07256 -0.02815 -0.07960 -0.22821 D62 2.30748 0.00090 -0.02833 0.01214 -0.03059 2.27689 D63 -1.81262 -0.00017 -0.04003 0.00320 -0.04933 -1.86195 D64 0.28865 0.00597 -0.01622 0.02975 -0.01159 0.27707 D65 -2.17712 0.00587 0.11022 0.02982 0.12969 -2.04743 D66 -0.04544 0.00579 0.14407 0.01782 0.13813 0.09268 D67 1.99921 0.00546 0.13522 0.02575 0.15057 2.14978 D68 0.00374 0.00020 -0.00059 -0.00131 -0.00358 0.00016 D69 2.12314 0.00129 0.00300 0.00673 0.00827 2.13141 D70 -2.10495 0.00103 -0.00874 0.00735 -0.00283 -2.10778 D71 -2.11846 -0.00092 -0.00166 -0.00772 -0.00996 -2.12842 D72 0.00094 0.00017 0.00193 0.00032 0.00189 0.00284 D73 2.05603 -0.00009 -0.00981 0.00093 -0.00920 2.04683 D74 2.11133 -0.00089 0.00817 -0.00866 -0.00117 2.11017 D75 -2.05245 0.00020 0.01175 -0.00063 0.01068 -2.04176 D76 0.00264 -0.00006 0.00001 -0.00001 -0.00041 0.00223 D77 -0.31203 -0.00368 0.08705 -0.02070 0.07985 -0.23218 D78 -2.97908 0.03505 0.30487 0.22532 0.35771 -2.62138 D79 1.54377 0.01355 0.06985 0.09166 0.13455 1.67831 D80 0.19731 -0.00013 -0.12911 0.00551 -0.12146 0.07585 D81 1.69266 0.02882 0.70491 0.22522 0.54388 2.23654 D82 -2.03839 0.01202 0.03329 0.05458 0.10044 -1.93795 Item Value Threshold Converged? Maximum Force 0.037178 0.000450 NO RMS Force 0.007657 0.000300 NO Maximum Displacement 0.938551 0.001800 NO RMS Displacement 0.132248 0.001200 NO Predicted change in Energy=-7.046450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210090 0.458993 0.130348 2 6 0 -0.706817 0.385280 0.073029 3 6 0 -1.723104 2.837507 -0.045225 4 6 0 -2.740674 1.730684 0.060797 5 1 0 -2.777763 -0.406497 0.442293 6 1 0 -3.764996 1.961642 0.315762 7 6 0 -0.129076 1.146272 -1.153351 8 1 0 0.972006 1.120855 -1.203289 9 6 0 -0.726514 2.595728 -1.198802 10 1 0 0.052829 3.388866 -1.269687 11 1 0 -2.177626 3.834655 -0.178435 12 1 0 -0.340980 -0.654458 0.028029 13 6 0 -0.864273 2.661256 1.254652 14 1 0 -0.061491 3.408869 1.279715 15 1 0 -1.492680 2.851628 2.135367 16 6 0 -0.267147 1.218838 1.323401 17 1 0 0.827270 1.262302 1.384955 18 1 0 -0.610130 0.714050 2.236376 19 8 0 -0.731986 0.498213 -2.298420 20 8 0 -1.338790 2.750280 -2.480080 21 6 0 -1.324633 1.551442 -3.232604 22 1 0 -2.219517 1.033906 -3.750178 23 1 0 -0.603813 1.797414 -4.051472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506170 0.000000 3 C 2.434195 2.657111 0.000000 4 C 1.379693 2.438613 1.507231 0.000000 5 H 1.081034 2.247684 3.445800 2.171280 0.000000 6 H 2.170268 3.449101 2.250950 1.080548 2.568798 7 C 2.539854 1.554639 2.574712 2.938730 3.460161 8 H 3.513174 2.233497 3.398768 3.969105 4.370528 9 C 2.921177 2.550299 1.543498 2.528187 3.989257 10 H 3.957911 3.376608 2.226486 3.510472 5.034671 11 H 3.389910 3.758284 1.103920 2.191107 4.328145 12 H 2.178031 1.103140 3.756255 3.383565 2.484152 13 C 2.815181 2.569259 1.567908 2.410837 3.705736 14 H 3.826132 3.318829 2.200654 3.388228 4.757775 15 H 3.203042 3.309636 2.192778 2.667929 3.890157 16 C 2.403282 1.565745 2.571582 2.823914 3.117893 17 H 3.383031 2.200850 3.321309 3.834449 4.082862 18 H 2.657119 2.190322 3.309605 3.210282 3.028695 19 O 2.843457 2.374271 3.395806 3.334624 3.537685 20 O 3.580991 3.537087 2.466541 3.075859 4.536094 21 C 3.645124 3.559332 3.460076 3.589399 4.410213 22 H 3.922894 4.162438 4.150431 3.909045 4.468021 23 H 4.675374 4.360762 4.287729 4.634802 5.456850 6 7 8 9 10 6 H 0.000000 7 C 4.005376 0.000000 8 H 5.045159 1.102507 0.000000 9 C 3.453743 1.568414 2.249498 0.000000 10 H 4.373374 2.252965 2.448095 1.114212 0.000000 11 H 2.504426 3.517729 4.281964 2.163749 2.522793 12 H 4.318641 2.164069 2.528204 3.495349 4.264695 13 C 3.128125 2.938396 3.433108 2.458192 2.782585 14 H 4.091408 3.323210 3.531066 2.691932 2.552042 15 H 3.044085 3.947572 4.496318 3.430623 3.777779 16 C 3.715110 2.481659 2.815895 2.910043 3.396397 17 H 4.766671 2.714970 2.596144 3.296676 3.488432 18 H 3.898516 3.450867 3.807879 3.918508 4.459444 19 O 4.263183 1.447295 2.119100 2.368283 3.167034 20 O 3.784859 2.407584 3.102418 1.428441 1.951781 21 C 4.326031 2.432449 3.094846 2.363182 3.021022 22 H 4.447592 3.335578 4.084118 3.343332 4.106364 23 H 5.393773 3.008067 3.324618 2.964809 3.271426 11 12 13 14 15 11 H 0.000000 12 H 4.854692 0.000000 13 C 2.270572 3.573849 0.000000 14 H 2.604903 4.260922 1.097275 0.000000 15 H 2.605604 4.249697 1.098542 1.758113 0.000000 16 C 3.570425 2.278745 1.562644 2.200099 2.197094 17 H 4.253303 2.622980 2.198947 2.325665 2.910540 18 H 4.245766 2.611906 2.195446 2.911744 2.314808 19 O 4.209045 2.625624 4.161800 4.660958 5.076977 20 O 2.679008 4.344937 3.765809 4.025083 4.619124 21 C 3.907506 4.057745 4.645329 5.040494 5.525743 22 H 4.539085 4.544703 5.434453 5.966351 6.202584 23 H 4.650554 4.766874 5.382288 5.595753 6.338646 16 17 18 19 20 16 C 0.000000 17 H 1.097008 0.000000 18 H 1.098168 1.758299 0.000000 19 O 3.721957 4.072145 4.541566 0.000000 20 O 4.237947 4.673799 5.188655 2.339448 0.000000 21 C 4.688931 5.102562 5.578663 1.527489 1.415523 22 H 5.439407 5.975339 6.207356 2.146466 2.309711 23 H 5.416397 5.647042 6.380498 2.185759 1.979247 21 22 23 21 C 0.000000 22 H 1.156090 0.000000 23 H 1.118315 1.812242 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 0.833423 -0.823013 1.362670 2 6 0 0.768747 -1.320085 -0.057642 3 6 0 0.664170 1.320283 0.221206 4 6 0 0.770981 0.547293 1.510711 5 1 0 1.144905 -1.493282 2.151564 6 1 0 1.031611 1.058252 2.426449 7 6 0 -0.457581 -0.748474 -0.823333 8 1 0 -0.512804 -1.085119 -1.871733 9 6 0 -0.494963 0.811144 -0.661730 10 1 0 -0.566651 1.350800 -1.633893 11 1 0 0.536718 2.406058 0.374463 12 1 0 0.718256 -2.420670 -0.113151 13 6 0 1.959334 0.901271 -0.556812 14 1 0 1.983317 1.390159 -1.538864 15 1 0 2.843687 1.257932 -0.011370 16 6 0 2.020041 -0.651622 -0.720196 17 1 0 2.076590 -0.920865 -1.782145 18 1 0 2.932791 -1.042691 -0.251232 19 8 0 -1.602133 -1.193244 -0.057275 20 8 0 -1.772771 1.139282 -0.114030 21 6 0 -2.529690 -0.010637 0.215307 22 1 0 -3.044908 -0.250403 1.222087 23 1 0 -3.351053 0.024570 -0.542817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290029 1.1364904 1.0187133 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 385.3369393957 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008373 0.005857 0.000333 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.837403503469E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 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 -0.019656871 0.039351893 0.004265383 2 6 0.001860396 0.010298552 0.002358499 3 6 0.004610448 -0.009692932 0.000945167 4 6 0.014790975 -0.039282496 0.010038189 5 1 0.000993015 -0.000910104 -0.008866397 6 1 0.000473354 0.000811288 -0.008916201 7 6 -0.025386834 0.005575357 -0.004629908 8 1 -0.002997874 -0.002542433 -0.004360242 9 6 0.012774193 -0.002301957 0.000666074 10 1 0.001266458 -0.000450880 0.006977251 11 1 -0.000660520 0.001016810 0.004931103 12 1 0.001611374 -0.000971964 0.006005255 13 6 0.002227716 -0.002772044 -0.003592635 14 1 0.001766119 0.001359597 0.000247045 15 1 -0.001309911 0.000193716 0.001559907 16 6 0.000247562 0.003326117 -0.003932056 17 1 0.002264566 0.000144922 0.000111924 18 1 -0.000687781 -0.001078503 0.002007743 19 8 -0.007171471 0.028502769 -0.032436580 20 8 -0.026816406 -0.002127708 -0.009061097 21 6 0.027303695 -0.042617769 -0.000118145 22 1 0.011472259 0.022300958 0.030823069 23 1 0.001025537 -0.008133190 0.004976651 ------------------------------------------------------------------- Cartesian Forces: Max 0.042617769 RMS 0.013324675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046586935 RMS 0.006855926 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.68D-02 DEPred=-7.05D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 2.4000D+00 4.0962D+00 Trust test= 9.48D-01 RLast= 1.37D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00465 0.00502 0.00698 0.00938 Eigenvalues --- 0.01137 0.02076 0.02692 0.03121 0.03572 Eigenvalues --- 0.03659 0.04209 0.04436 0.04610 0.04797 Eigenvalues --- 0.04910 0.05046 0.05128 0.05543 0.06900 Eigenvalues --- 0.07632 0.07855 0.08027 0.08037 0.08153 Eigenvalues --- 0.08494 0.09126 0.09428 0.09645 0.10674 Eigenvalues --- 0.10962 0.12389 0.13057 0.14708 0.15597 Eigenvalues --- 0.16977 0.18378 0.21131 0.25360 0.25907 Eigenvalues --- 0.26920 0.27332 0.27635 0.27843 0.29345 Eigenvalues --- 0.29744 0.29865 0.30584 0.31334 0.31461 Eigenvalues --- 0.31471 0.31530 0.31575 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31591 0.32111 0.34860 Eigenvalues --- 0.37014 0.46163 0.59923 RFO step: Lambda=-1.96746974D-02 EMin= 3.53446491D-03 Quartic linear search produced a step of 0.22554. Iteration 1 RMS(Cart)= 0.05021222 RMS(Int)= 0.00568299 Iteration 2 RMS(Cart)= 0.00329983 RMS(Int)= 0.00445645 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00445644 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00445644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84625 0.00339 -0.00524 0.01155 0.00684 2.85309 R2 2.60724 -0.03956 -0.00136 -0.05744 -0.05684 2.55040 R3 2.04286 -0.00235 -0.00420 0.00157 -0.00263 2.04023 R4 2.93784 -0.00093 0.00328 -0.00137 0.00118 2.93902 R5 2.08463 0.00121 -0.00342 0.00606 0.00263 2.08727 R6 2.95883 -0.00229 0.00228 -0.00571 -0.00388 2.95495 R7 2.84825 0.00143 -0.00313 0.00700 0.00498 2.85324 R8 2.91679 -0.00190 0.00132 0.00366 0.00539 2.92218 R9 2.08611 0.00060 -0.00344 0.00426 0.00082 2.08692 R10 2.96292 -0.00242 0.00169 -0.00491 -0.00379 2.95913 R11 2.04194 -0.00238 -0.00424 0.00171 -0.00252 2.03942 R12 2.08344 -0.00274 -0.00292 -0.00531 -0.00823 2.07520 R13 2.96387 -0.01379 0.00673 -0.03527 -0.02920 2.93467 R14 2.73499 -0.00524 0.01328 0.00127 0.01645 2.75144 R15 2.10556 0.00012 0.00167 0.00082 0.00249 2.10805 R16 2.69936 0.00749 -0.00577 0.04067 0.03414 2.73350 R17 2.07355 0.00222 -0.00201 0.00833 0.00632 2.07987 R18 2.07594 0.00203 -0.00189 0.00804 0.00615 2.08209 R19 2.95297 -0.00742 -0.00126 -0.01494 -0.01768 2.93529 R20 2.07304 0.00227 -0.00200 0.00846 0.00647 2.07951 R21 2.07524 0.00238 -0.00197 0.00906 0.00709 2.08233 R22 2.88654 -0.04659 -0.01510 -0.09262 -0.10806 2.77847 R23 2.67495 -0.00148 -0.00111 0.01524 0.01351 2.68846 R24 2.18469 -0.03266 -0.01104 -0.06028 -0.07132 2.11337 R25 2.11331 -0.00477 0.00672 -0.01475 -0.00803 2.10528 A1 2.01199 0.00224 0.00237 -0.00523 -0.00429 2.00770 A2 2.08968 -0.00139 0.00476 0.00852 0.00213 2.09181 A3 2.15381 -0.00028 0.01975 0.01798 0.02700 2.18081 A4 1.95732 -0.00397 0.00443 -0.02892 -0.02461 1.93271 A5 1.95916 0.00126 0.00077 -0.00039 -0.00011 1.95905 A6 1.79653 0.00309 -0.00397 0.03361 0.03081 1.82734 A7 1.88172 -0.00018 -0.00217 0.01134 0.00944 1.89116 A8 1.83901 0.00389 -0.00614 0.01271 0.00664 1.84565 A9 2.02776 -0.00414 0.00702 -0.02962 -0.02321 2.00455 A10 1.95352 -0.00300 0.00388 -0.01277 -0.00852 1.94500 A11 1.97559 0.00027 0.00157 -0.00960 -0.00869 1.96690 A12 1.80178 0.00335 -0.00344 0.03054 0.02789 1.82967 A13 1.89352 0.00017 -0.00063 0.00562 0.00473 1.89825 A14 1.82176 0.00252 -0.00886 0.01076 0.00211 1.82387 A15 2.01209 -0.00324 0.00695 -0.02342 -0.01685 1.99524 A16 2.00509 0.00245 0.00397 -0.00211 0.00117 2.00626 A17 2.15277 -0.00002 0.01950 0.01691 0.02557 2.17834 A18 2.09397 -0.00179 0.00421 0.00734 0.00025 2.09422 A19 1.97751 -0.00017 0.00400 -0.00483 -0.00064 1.97687 A20 1.91099 -0.00279 -0.00196 0.00517 0.00383 1.91482 A21 1.82361 0.00234 -0.01513 0.03372 0.01973 1.84334 A22 1.98277 0.00159 0.00229 -0.00394 -0.00296 1.97981 A23 1.94968 -0.00387 0.00148 -0.04416 -0.04399 1.90569 A24 1.80514 0.00318 0.00849 0.01881 0.02742 1.83256 A25 1.94879 -0.00110 0.00316 -0.01795 -0.01641 1.93238 A26 1.96889 -0.00185 0.00119 -0.01412 -0.01333 1.95556 A27 1.95700 0.00242 -0.00282 -0.00158 -0.00632 1.95069 A28 1.97497 0.00243 0.00593 0.00750 0.01475 1.98972 A29 1.86425 -0.00501 -0.00042 -0.02110 -0.02125 1.84300 A30 1.73729 0.00348 -0.00821 0.05412 0.04731 1.78460 A31 1.92100 0.00103 0.00123 0.00223 0.00344 1.92444 A32 1.90905 0.00087 0.00032 0.00100 0.00150 1.91056 A33 1.92789 -0.00293 0.00076 -0.00802 -0.00753 1.92035 A34 1.85681 -0.00042 -0.00089 -0.00061 -0.00155 1.85526 A35 1.92660 0.00215 -0.00094 0.00526 0.00445 1.93105 A36 1.92120 -0.00059 -0.00053 0.00046 -0.00004 1.92117 A37 1.92727 -0.00296 0.00338 -0.00994 -0.00671 1.92057 A38 1.92415 0.00093 0.00148 0.00331 0.00498 1.92913 A39 1.90868 0.00089 -0.00142 -0.00033 -0.00183 1.90685 A40 1.92529 0.00241 -0.00219 0.00642 0.00408 1.92937 A41 1.91934 -0.00069 -0.00090 0.00163 0.00094 1.92028 A42 1.85787 -0.00047 -0.00051 -0.00073 -0.00127 1.85661 A43 1.91426 0.00049 -0.02081 0.00955 -0.01448 1.89978 A44 1.96160 -0.01167 -0.01218 -0.00960 -0.02475 1.93685 A45 1.83663 0.01243 0.02693 0.00930 0.03966 1.87630 A46 1.83947 -0.00232 0.09772 -0.02556 0.09367 1.93315 A47 1.92772 -0.00569 -0.06010 0.03826 -0.02514 1.90258 A48 2.22609 -0.02318 -0.10069 -0.06556 -0.17869 2.04741 A49 1.78180 0.00831 0.01576 0.04736 0.06307 1.84486 A50 1.84375 0.01074 0.00537 0.01182 0.01014 1.85389 D1 -0.91758 -0.00427 0.00613 -0.02903 -0.02313 -0.94071 D2 -3.03922 -0.00206 0.00520 -0.02241 -0.01755 -3.05678 D3 1.05063 0.00023 -0.00120 -0.00838 -0.00975 1.04088 D4 2.46620 -0.00670 -0.06644 -0.12276 -0.18792 2.27828 D5 0.34456 -0.00449 -0.06737 -0.11614 -0.18235 0.16221 D6 -1.84877 -0.00220 -0.07377 -0.10211 -0.17454 -2.02332 D7 -0.01177 -0.00016 -0.00187 -0.00064 -0.00236 -0.01413 D8 -2.88608 -0.00259 -0.07089 -0.09391 -0.16890 -3.05497 D9 2.87769 0.00222 0.06827 0.09531 0.16787 3.04556 D10 0.00339 -0.00021 -0.00074 0.00203 0.00133 0.00472 D11 3.12233 0.00265 0.00178 0.03562 0.03788 -3.12297 D12 0.88922 0.00294 -0.00279 0.04044 0.03921 0.92843 D13 -1.03472 -0.00065 -0.00430 0.00106 -0.00347 -1.03819 D14 -0.99541 0.00148 0.00416 0.02399 0.02813 -0.96728 D15 3.05466 0.00177 -0.00041 0.02881 0.02945 3.08411 D16 1.13072 -0.00181 -0.00192 -0.01058 -0.01323 1.11750 D17 1.18062 -0.00129 0.00770 0.00247 0.00963 1.19025 D18 -1.05250 -0.00099 0.00313 0.00729 0.01096 -1.04154 D19 -2.97643 -0.00458 0.00162 -0.03210 -0.03172 -3.00816 D20 -0.98758 0.00348 0.00249 0.01380 0.01560 -0.97198 D21 -3.11951 0.00181 0.00202 0.01014 0.01163 -3.10788 D22 1.12671 0.00132 0.00261 0.00930 0.01136 1.13807 D23 1.06600 0.00197 0.00308 0.00122 0.00439 1.07039 D24 -1.06593 0.00029 0.00262 -0.00244 0.00042 -1.06550 D25 -3.10290 -0.00020 0.00321 -0.00328 0.00016 -3.10274 D26 -3.13579 0.00209 0.00023 0.00715 0.00726 -3.12853 D27 1.01546 0.00041 -0.00023 0.00350 0.00330 1.01876 D28 -1.02151 -0.00008 0.00035 0.00265 0.00303 -1.01848 D29 0.91652 0.00332 -0.00803 0.03230 0.02494 0.94146 D30 -2.48262 0.00593 0.06391 0.12383 0.18699 -2.29563 D31 3.06303 0.00143 -0.00478 0.02262 0.01821 3.08124 D32 -0.33611 0.00404 0.06716 0.11415 0.18027 -0.15584 D33 -1.03295 -0.00011 0.00238 0.00906 0.01137 -1.02158 D34 1.85109 0.00250 0.07431 0.10059 0.17343 2.02452 D35 -0.86179 0.00039 0.01341 -0.01418 -0.00103 -0.86282 D36 -3.10901 -0.00044 0.00185 0.00286 0.00365 -3.10537 D37 1.22965 -0.00512 0.01315 -0.05481 -0.04308 1.18656 D38 -3.05412 0.00203 0.00920 0.00296 0.01258 -3.04154 D39 0.98184 0.00120 -0.00236 0.02000 0.01725 0.99909 D40 -0.96268 -0.00349 0.00894 -0.03767 -0.02948 -0.99216 D41 1.07511 0.00432 0.00643 0.02148 0.02876 1.10387 D42 -1.17211 0.00349 -0.00513 0.03852 0.03343 -1.13868 D43 -3.11663 -0.00119 0.00617 -0.01916 -0.01330 -3.12993 D44 3.11851 -0.00143 -0.00268 -0.00379 -0.00586 3.11266 D45 -1.13059 -0.00083 -0.00286 -0.00266 -0.00486 -1.13545 D46 0.98664 -0.00287 -0.00283 -0.00656 -0.00872 0.97792 D47 1.07384 -0.00047 -0.00182 -0.00642 -0.00891 1.06493 D48 3.10792 0.00012 -0.00200 -0.00529 -0.00791 3.10001 D49 -1.05803 -0.00192 -0.00197 -0.00918 -0.01178 -1.06981 D50 -1.00126 -0.00060 0.00096 -0.00774 -0.00691 -1.00816 D51 1.03283 -0.00001 0.00079 -0.00660 -0.00591 1.02692 D52 -3.13313 -0.00205 0.00082 -0.01050 -0.00977 3.14029 D53 -0.01913 -0.00237 -0.00599 -0.01986 -0.02637 -0.04550 D54 2.22487 -0.00382 0.00297 -0.04848 -0.04643 2.17844 D55 -2.16438 -0.00135 -0.00417 0.00728 0.00453 -2.15985 D56 -2.24931 -0.00108 -0.01153 -0.01455 -0.02635 -2.27565 D57 -0.00531 -0.00253 -0.00257 -0.04317 -0.04640 -0.05171 D58 1.88863 -0.00006 -0.00971 0.01259 0.00455 1.89318 D59 1.91703 0.00068 -0.01977 0.02912 0.01108 1.92811 D60 -2.12215 -0.00077 -0.01082 0.00050 -0.00898 -2.13113 D61 -0.22821 0.00170 -0.01795 0.05626 0.04197 -0.18624 D62 2.27689 0.00191 -0.00690 0.01008 0.00193 2.27882 D63 -1.86195 0.00102 -0.01113 0.00088 -0.01121 -1.87316 D64 0.27707 0.00284 -0.00261 -0.01585 -0.02179 0.25528 D65 -2.04743 -0.00044 0.02925 -0.03326 -0.00632 -2.05376 D66 0.09268 -0.00370 0.03115 -0.07084 -0.04403 0.04866 D67 2.14978 -0.00128 0.03396 -0.04665 -0.01506 2.13473 D68 0.00016 -0.00008 -0.00081 -0.00536 -0.00635 -0.00619 D69 2.13141 0.00072 0.00187 -0.00353 -0.00185 2.12956 D70 -2.10778 0.00117 -0.00064 0.00040 -0.00038 -2.10816 D71 -2.12842 -0.00086 -0.00225 -0.00632 -0.00860 -2.13702 D72 0.00284 -0.00006 0.00043 -0.00449 -0.00410 -0.00126 D73 2.04683 0.00039 -0.00208 -0.00056 -0.00263 2.04420 D74 2.11017 -0.00129 -0.00026 -0.00901 -0.00936 2.10080 D75 -2.04176 -0.00048 0.00241 -0.00719 -0.00486 -2.04663 D76 0.00223 -0.00004 -0.00009 -0.00326 -0.00340 -0.00116 D77 -0.23218 -0.00463 0.01801 -0.01918 -0.00098 -0.23316 D78 -2.62138 0.01726 0.08068 0.07383 0.13070 -2.49068 D79 1.67831 0.00862 0.03035 0.05581 0.08048 1.75879 D80 0.07585 0.00547 -0.02739 0.05776 0.03250 0.10835 D81 2.23654 -0.00380 0.12267 -0.02592 0.06273 2.29927 D82 -1.93795 0.00382 0.02265 -0.00679 0.01605 -1.92189 Item Value Threshold Converged? Maximum Force 0.046587 0.000450 NO RMS Force 0.006856 0.000300 NO Maximum Displacement 0.313431 0.001800 NO RMS Displacement 0.049989 0.001200 NO Predicted change in Energy=-1.925944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214812 0.471216 0.128819 2 6 0 -0.706903 0.405392 0.092118 3 6 0 -1.715493 2.826676 -0.022255 4 6 0 -2.733966 1.715090 0.060130 5 1 0 -2.788664 -0.431184 0.277133 6 1 0 -3.783357 1.950508 0.149902 7 6 0 -0.152982 1.157639 -1.151319 8 1 0 0.941761 1.119854 -1.229047 9 6 0 -0.725344 2.600800 -1.188350 10 1 0 0.054411 3.397133 -1.235745 11 1 0 -2.179583 3.822061 -0.138104 12 1 0 -0.334282 -0.634020 0.064353 13 6 0 -0.843602 2.667990 1.268744 14 1 0 -0.044780 3.424957 1.284631 15 1 0 -1.466286 2.856854 2.157872 16 6 0 -0.243153 1.236874 1.332561 17 1 0 0.855425 1.280719 1.378968 18 1 0 -0.573030 0.730019 2.253709 19 8 0 -0.738002 0.490539 -2.305732 20 8 0 -1.373692 2.729137 -2.475033 21 6 0 -1.315528 1.505732 -3.198841 22 1 0 -2.265753 1.135491 -3.657858 23 1 0 -0.612381 1.688246 -4.043480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509792 0.000000 3 C 2.412537 2.625443 0.000000 4 C 1.349615 2.413570 1.509867 0.000000 5 H 1.079643 2.251182 3.443106 2.157909 0.000000 6 H 2.156173 3.443152 2.252414 1.079213 2.584194 7 C 2.522116 1.555261 2.549884 2.905140 3.392882 8 H 3.496925 2.230252 3.380915 3.940464 4.311654 9 C 2.913517 2.541605 1.546349 2.525421 3.949412 10 H 3.946188 3.360555 2.220482 3.504798 5.002787 11 H 3.361644 3.727656 1.104352 2.187685 4.316653 12 H 2.182223 1.104534 3.727152 3.358098 2.471924 13 C 2.829392 2.553915 1.565903 2.437671 3.790967 14 H 3.843114 3.313347 2.203899 3.413908 4.838778 15 H 3.220034 3.294491 2.194532 2.703915 4.012114 16 C 2.433653 1.563690 2.555539 2.837591 3.221176 17 H 3.412407 2.205232 3.311046 3.848602 4.174211 18 H 2.697700 2.189927 3.298666 3.232924 3.188147 19 O 2.847521 2.399562 3.409881 3.328768 3.424321 20 O 3.547637 3.526281 2.478399 3.050523 4.423142 21 C 3.598925 3.523008 3.463461 3.560435 4.243132 22 H 3.844838 4.126182 4.047283 3.791912 4.267558 23 H 4.632173 4.331029 4.322399 4.619682 5.281655 6 7 8 9 10 6 H 0.000000 7 C 3.937186 0.000000 8 H 4.991815 1.098149 0.000000 9 C 3.400771 1.552959 2.230268 0.000000 10 H 4.329111 2.250661 2.444061 1.115531 0.000000 11 H 2.481481 3.497550 4.270230 2.170094 2.525096 12 H 4.310826 2.172734 2.525321 3.490882 4.253414 13 C 3.226259 2.935101 3.438488 2.460856 2.758721 14 H 4.175951 3.329608 3.550400 2.694075 2.522480 15 H 3.197222 3.944977 4.504118 3.436825 3.757799 16 C 3.800132 2.486779 2.824810 2.906510 3.369193 17 H 4.845360 2.726607 2.614398 3.291287 3.457970 18 H 4.027629 3.457385 3.817872 3.920560 4.436605 19 O 4.175623 1.456001 2.092102 2.387865 3.197042 20 O 3.647332 2.389969 3.082789 1.446505 2.005376 21 C 4.183549 2.380132 3.020652 2.364226 3.050881 22 H 4.179283 3.278266 4.023370 3.258597 4.045345 23 H 5.263869 2.976103 3.264882 2.999547 3.353846 11 12 13 14 15 11 H 0.000000 12 H 4.827296 0.000000 13 C 2.257421 3.551511 0.000000 14 H 2.596006 4.248316 1.100621 0.000000 15 H 2.590738 4.224980 1.101796 1.762376 0.000000 16 C 3.549057 2.262057 1.553288 2.197579 2.191239 17 H 4.239245 2.609567 2.196215 2.327451 2.912256 18 H 4.226405 2.590537 2.190683 2.912189 2.308791 19 O 4.227978 2.654228 4.186803 4.688504 5.104273 20 O 2.702810 4.340470 3.781613 4.047869 4.635590 21 C 3.934473 4.023658 4.640353 5.039816 5.526539 22 H 4.428741 4.551550 5.351866 5.882395 6.117594 23 H 4.718183 4.727002 5.406763 5.632682 6.368011 16 17 18 19 20 16 C 0.000000 17 H 1.100431 0.000000 18 H 1.101922 1.763214 0.000000 19 O 3.746874 4.091504 4.568705 0.000000 20 O 4.242963 4.681901 5.196010 2.333255 0.000000 21 C 4.664320 5.071489 5.557278 1.470305 1.422673 22 H 5.385673 5.927264 6.162494 2.139680 2.175903 23 H 5.407577 5.632359 6.369798 2.114249 2.030536 21 22 23 21 C 0.000000 22 H 1.118348 0.000000 23 H 1.114065 1.785464 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 0.788239 -0.818236 1.377924 2 6 0 0.765606 -1.308912 -0.049729 3 6 0 0.693237 1.300745 0.228479 4 6 0 0.741121 0.522876 1.521662 5 1 0 0.911117 -1.523008 2.186519 6 1 0 0.825181 1.044977 2.462431 7 6 0 -0.455532 -0.722925 -0.814112 8 1 0 -0.522816 -1.068657 -1.854244 9 6 0 -0.467241 0.823782 -0.675397 10 1 0 -0.489407 1.366601 -1.649700 11 1 0 0.594168 2.388843 0.389171 12 1 0 0.719212 -2.410683 -0.112527 13 6 0 1.989388 0.878024 -0.541815 14 1 0 2.029830 1.376563 -1.522219 15 1 0 2.875951 1.220083 0.015820 16 6 0 2.028424 -0.665589 -0.710450 17 1 0 2.087043 -0.936365 -1.775435 18 1 0 2.934968 -1.074214 -0.235648 19 8 0 -1.630036 -1.175754 -0.082385 20 8 0 -1.757437 1.153848 -0.110750 21 6 0 -2.506880 -0.022613 0.169026 22 1 0 -2.983522 -0.099524 1.177788 23 1 0 -3.340114 -0.032288 -0.570412 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0416120 1.1380140 1.0255621 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 386.0158312544 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.001229 0.007550 0.005317 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.103503313174 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 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 -0.006760409 0.008916426 -0.000887895 2 6 0.003371553 0.006104926 0.003417648 3 6 0.003626491 -0.003360422 0.002598174 4 6 0.002131589 -0.010163215 0.001491421 5 1 0.001471876 -0.000496230 -0.003166405 6 1 0.000714848 0.001378575 -0.003319749 7 6 -0.016120812 -0.002327496 -0.001829454 8 1 0.000879826 -0.002620783 -0.002632454 9 6 0.004452984 0.000882394 -0.006930543 10 1 -0.001405692 -0.002293553 0.002671781 11 1 -0.000623500 0.001135768 0.003900453 12 1 0.001039716 -0.000541949 0.004597252 13 6 0.000044875 0.000054548 -0.002818120 14 1 0.000437417 0.000495318 0.000113359 15 1 -0.000793312 0.000304553 0.000253388 16 6 0.000484280 -0.000177350 -0.003146303 17 1 0.000626350 -0.000260552 -0.000221797 18 1 -0.000105933 -0.000661634 0.000597385 19 8 -0.004016553 0.016716456 -0.013068431 20 8 -0.012013789 0.000583874 0.002169195 21 6 0.016310339 -0.017244821 -0.008461919 22 1 0.004092029 0.005944736 0.019879831 23 1 0.002155830 -0.002369567 0.004793182 ------------------------------------------------------------------- Cartesian Forces: Max 0.019879831 RMS 0.006032534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022755226 RMS 0.003202484 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.98D-02 DEPred=-1.93D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 4.0363D+00 1.8736D+00 Trust test= 1.03D+00 RLast= 6.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00448 0.00467 0.00702 0.01068 Eigenvalues --- 0.01183 0.02089 0.02709 0.03179 0.03647 Eigenvalues --- 0.04018 0.04424 0.04551 0.04686 0.04865 Eigenvalues --- 0.04945 0.05055 0.05125 0.05587 0.06800 Eigenvalues --- 0.07582 0.07767 0.07947 0.07981 0.08085 Eigenvalues --- 0.08388 0.08762 0.09304 0.09420 0.10397 Eigenvalues --- 0.10884 0.12390 0.12580 0.15776 0.15997 Eigenvalues --- 0.16802 0.18430 0.21249 0.24813 0.25794 Eigenvalues --- 0.26935 0.27247 0.27516 0.27781 0.29139 Eigenvalues --- 0.29738 0.29908 0.30374 0.31275 0.31459 Eigenvalues --- 0.31468 0.31486 0.31575 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31676 0.32169 0.34354 Eigenvalues --- 0.36963 0.40501 0.48096 RFO step: Lambda=-5.40334808D-03 EMin= 3.56962105D-03 Quartic linear search produced a step of 0.62064. Iteration 1 RMS(Cart)= 0.05114415 RMS(Int)= 0.00293202 Iteration 2 RMS(Cart)= 0.00261240 RMS(Int)= 0.00126998 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00126997 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85309 0.00174 0.00425 0.00534 0.01008 2.86317 R2 2.55040 -0.00943 -0.03528 0.01991 -0.01379 2.53661 R3 2.04023 -0.00080 -0.00163 0.00078 -0.00085 2.03938 R4 2.93902 -0.00103 0.00073 -0.00440 -0.00375 2.93527 R5 2.08727 0.00075 0.00164 0.00345 0.00509 2.09235 R6 2.95495 -0.00298 -0.00241 -0.01339 -0.01629 2.93866 R7 2.85324 0.00029 0.00309 0.00172 0.00563 2.85886 R8 2.92218 -0.00049 0.00334 0.00287 0.00608 2.92825 R9 2.08692 0.00088 0.00051 0.00503 0.00554 2.09246 R10 2.95913 -0.00243 -0.00235 -0.01221 -0.01492 2.94420 R11 2.03942 -0.00067 -0.00157 0.00160 0.00004 2.03945 R12 2.07520 0.00115 -0.00511 0.01122 0.00611 2.08131 R13 2.93467 -0.00339 -0.01813 0.00351 -0.01570 2.91896 R14 2.75144 -0.00676 0.01021 -0.02311 -0.01302 2.73842 R15 2.10805 -0.00273 0.00155 -0.01443 -0.01289 2.09516 R16 2.73350 -0.00217 0.02119 -0.02224 -0.00137 2.73213 R17 2.07987 0.00066 0.00392 0.00098 0.00490 2.08478 R18 2.08209 0.00071 0.00382 0.00140 0.00522 2.08731 R19 2.93529 -0.00093 -0.01097 0.00084 -0.01138 2.92390 R20 2.07951 0.00061 0.00401 0.00064 0.00466 2.08417 R21 2.08233 0.00084 0.00440 0.00155 0.00596 2.08829 R22 2.77847 -0.02276 -0.06707 -0.01515 -0.08148 2.69700 R23 2.68846 0.00077 0.00839 0.01063 0.01955 2.70802 R24 2.11337 -0.01360 -0.04426 -0.00064 -0.04490 2.06847 R25 2.10528 -0.00266 -0.00498 -0.00829 -0.01327 2.09201 A1 2.00770 0.00046 -0.00266 -0.00314 -0.00679 2.00091 A2 2.09181 -0.00160 0.00132 -0.00672 -0.01134 2.08047 A3 2.18081 0.00114 0.01676 0.00997 0.02068 2.20149 A4 1.93271 -0.00275 -0.01528 -0.02725 -0.04315 1.88956 A5 1.95905 0.00014 -0.00007 0.00145 0.00183 1.96088 A6 1.82734 0.00245 0.01912 0.02225 0.04234 1.86968 A7 1.89116 0.00084 0.00586 0.02145 0.02754 1.91870 A8 1.84565 0.00151 0.00412 0.00645 0.01129 1.85695 A9 2.00455 -0.00226 -0.01440 -0.02602 -0.04103 1.96353 A10 1.94500 -0.00203 -0.00529 -0.02510 -0.03110 1.91389 A11 1.96690 -0.00034 -0.00539 -0.00364 -0.00892 1.95798 A12 1.82967 0.00250 0.01731 0.01762 0.03591 1.86558 A13 1.89825 0.00100 0.00294 0.02007 0.02325 1.92150 A14 1.82387 0.00067 0.00131 0.01168 0.01341 1.83728 A15 1.99524 -0.00182 -0.01046 -0.02133 -0.03234 1.96290 A16 2.00626 0.00020 0.00073 -0.00331 -0.00377 2.00249 A17 2.17834 0.00149 0.01587 0.01116 0.02033 2.19867 A18 2.09422 -0.00168 0.00015 -0.00604 -0.01248 2.08174 A19 1.97687 -0.00053 -0.00040 -0.00204 -0.00216 1.97470 A20 1.91482 -0.00065 0.00238 0.00366 0.00532 1.92014 A21 1.84334 0.00199 0.01225 0.02225 0.03500 1.87834 A22 1.97981 0.00074 -0.00184 0.01482 0.01304 1.99285 A23 1.90569 -0.00189 -0.02730 -0.02529 -0.05249 1.85320 A24 1.83256 0.00049 0.01702 -0.01434 0.00162 1.83418 A25 1.93238 -0.00046 -0.01018 -0.00237 -0.01276 1.91962 A26 1.95556 -0.00092 -0.00827 0.00056 -0.00740 1.94817 A27 1.95069 0.00001 -0.00392 -0.02187 -0.02590 1.92479 A28 1.98972 0.00069 0.00916 0.00283 0.01162 2.00134 A29 1.84300 -0.00078 -0.01319 0.01312 -0.00141 1.84159 A30 1.78460 0.00161 0.02936 0.00799 0.03759 1.82219 A31 1.92444 0.00021 0.00214 -0.00095 0.00137 1.92582 A32 1.91056 -0.00017 0.00093 -0.00681 -0.00588 1.90468 A33 1.92035 -0.00057 -0.00468 0.00238 -0.00261 1.91774 A34 1.85526 -0.00008 -0.00096 -0.00157 -0.00260 1.85266 A35 1.93105 0.00071 0.00276 0.00309 0.00593 1.93698 A36 1.92117 -0.00009 -0.00002 0.00363 0.00370 1.92486 A37 1.92057 -0.00090 -0.00416 0.00262 -0.00199 1.91858 A38 1.92913 0.00007 0.00309 -0.00501 -0.00187 1.92726 A39 1.90685 0.00009 -0.00114 -0.00388 -0.00479 1.90206 A40 1.92937 0.00118 0.00253 0.00463 0.00742 1.93679 A41 1.92028 -0.00026 0.00059 0.00325 0.00382 1.92411 A42 1.85661 -0.00016 -0.00079 -0.00184 -0.00273 1.85388 A43 1.89978 0.00039 -0.00898 0.02314 0.01436 1.91414 A44 1.93685 -0.00698 -0.01536 -0.00308 -0.01875 1.91810 A45 1.87630 0.00667 0.02462 -0.01407 0.00857 1.88486 A46 1.93315 -0.00587 0.05814 -0.08596 -0.03141 1.90173 A47 1.90258 -0.00231 -0.01560 0.05290 0.03553 1.93812 A48 2.04741 -0.01063 -0.11090 -0.01273 -0.12557 1.92183 A49 1.84486 0.00287 0.03914 0.00520 0.04391 1.88878 A50 1.85389 0.00989 0.00630 0.06699 0.07419 1.92808 D1 -0.94071 -0.00275 -0.01436 -0.03060 -0.04468 -0.98538 D2 -3.05678 -0.00198 -0.01089 -0.03981 -0.05078 -3.10756 D3 1.04088 -0.00094 -0.00605 -0.02367 -0.03005 1.01083 D4 2.27828 -0.00275 -0.11663 -0.03251 -0.14774 2.13053 D5 0.16221 -0.00198 -0.11317 -0.04172 -0.15385 0.00836 D6 -2.02332 -0.00094 -0.10833 -0.02559 -0.13312 -2.15643 D7 -0.01413 0.00005 -0.00146 0.01159 0.01024 -0.00389 D8 -3.05497 0.00009 -0.10482 -0.00880 -0.11659 3.11162 D9 3.04556 -0.00009 0.10419 0.01273 0.11989 -3.11773 D10 0.00472 -0.00006 0.00083 -0.00766 -0.00694 -0.00222 D11 -3.12297 0.00246 0.02351 0.03975 0.06337 -3.05960 D12 0.92843 0.00242 0.02434 0.01843 0.04305 0.97148 D13 -1.03819 0.00115 -0.00215 0.02209 0.02032 -1.01787 D14 -0.96728 0.00142 0.01746 0.03834 0.05563 -0.91165 D15 3.08411 0.00138 0.01828 0.01702 0.03531 3.11942 D16 1.11750 0.00011 -0.00821 0.02068 0.01258 1.13008 D17 1.19025 0.00009 0.00598 0.02308 0.02875 1.21900 D18 -1.04154 0.00005 0.00680 0.00176 0.00842 -1.03312 D19 -3.00816 -0.00123 -0.01969 0.00542 -0.01430 -3.02246 D20 -0.97198 0.00180 0.00968 0.01266 0.02217 -0.94981 D21 -3.10788 0.00087 0.00722 0.00841 0.01541 -3.09246 D22 1.13807 0.00097 0.00705 0.01586 0.02262 1.16069 D23 1.07039 0.00046 0.00273 -0.00522 -0.00216 1.06823 D24 -1.06550 -0.00047 0.00026 -0.00948 -0.00892 -1.07442 D25 -3.10274 -0.00037 0.00010 -0.00203 -0.00171 -3.10445 D26 -3.12853 0.00124 0.00451 0.01078 0.01555 -3.11298 D27 1.01876 0.00031 0.00205 0.00652 0.00879 1.02755 D28 -1.01848 0.00041 0.00188 0.01397 0.01600 -1.00248 D29 0.94146 0.00228 0.01548 0.01843 0.03386 0.97532 D30 -2.29563 0.00244 0.11606 0.03883 0.15355 -2.14207 D31 3.08124 0.00182 0.01130 0.02326 0.03490 3.11614 D32 -0.15584 0.00197 0.11188 0.04366 0.15459 -0.00126 D33 -1.02158 0.00108 0.00706 0.00668 0.01382 -1.00776 D34 2.02452 0.00123 0.10763 0.02707 0.13351 2.15803 D35 -0.86282 -0.00127 -0.00064 -0.03066 -0.03159 -0.89441 D36 -3.10537 -0.00109 0.00226 -0.03298 -0.03097 -3.13634 D37 1.18656 -0.00254 -0.02674 -0.02965 -0.05695 1.12961 D38 -3.04154 -0.00015 0.00781 -0.02311 -0.01518 -3.05672 D39 0.99909 0.00003 0.01071 -0.02544 -0.01457 0.98453 D40 -0.99216 -0.00142 -0.01829 -0.02211 -0.04055 -1.03271 D41 1.10387 0.00110 0.01785 -0.01509 0.00301 1.10688 D42 -1.13868 0.00127 0.02075 -0.01742 0.00362 -1.13505 D43 -3.12993 -0.00017 -0.00825 -0.01409 -0.02236 3.13090 D44 3.11266 -0.00058 -0.00363 -0.00207 -0.00546 3.10720 D45 -1.13545 -0.00065 -0.00302 -0.00856 -0.01127 -1.14672 D46 0.97792 -0.00122 -0.00541 -0.00691 -0.01208 0.96584 D47 1.06493 0.00034 -0.00553 0.01344 0.00771 1.07264 D48 3.10001 0.00027 -0.00491 0.00695 0.00190 3.10190 D49 -1.06981 -0.00031 -0.00731 0.00860 0.00109 -1.06872 D50 -1.00816 -0.00034 -0.00429 -0.00723 -0.01158 -1.01974 D51 1.02692 -0.00040 -0.00367 -0.01371 -0.01739 1.00952 D52 3.14029 -0.00098 -0.00607 -0.01206 -0.01820 3.12209 D53 -0.04550 -0.00105 -0.01637 0.00889 -0.00735 -0.05285 D54 2.17844 -0.00213 -0.02882 0.00995 -0.01886 2.15958 D55 -2.15985 -0.00033 0.00281 0.02854 0.03124 -2.12861 D56 -2.27565 -0.00039 -0.01635 -0.00308 -0.01940 -2.29506 D57 -0.05171 -0.00146 -0.02880 -0.00202 -0.03092 -0.08263 D58 1.89318 0.00033 0.00283 0.01657 0.01918 1.91237 D59 1.92811 0.00120 0.00687 0.02891 0.03645 1.96456 D60 -2.13113 0.00012 -0.00558 0.02997 0.02494 -2.10620 D61 -0.18624 0.00192 0.02605 0.04856 0.07504 -0.11120 D62 2.27882 0.00086 0.00120 -0.01495 -0.01389 2.26493 D63 -1.87316 0.00036 -0.00695 -0.01821 -0.02566 -1.89882 D64 0.25528 0.00051 -0.01352 -0.02239 -0.03644 0.21883 D65 -2.05376 -0.00197 -0.00393 -0.04920 -0.05219 -2.10595 D66 0.04866 -0.00301 -0.02733 -0.05606 -0.08228 -0.03363 D67 2.13473 -0.00184 -0.00934 -0.04401 -0.05245 2.08227 D68 -0.00619 -0.00004 -0.00394 -0.00124 -0.00502 -0.01122 D69 2.12956 0.00023 -0.00115 -0.00269 -0.00375 2.12581 D70 -2.10816 0.00059 -0.00024 -0.00017 -0.00024 -2.10841 D71 -2.13702 -0.00039 -0.00534 -0.00371 -0.00895 -2.14597 D72 -0.00126 -0.00012 -0.00255 -0.00515 -0.00768 -0.00895 D73 2.04420 0.00024 -0.00163 -0.00263 -0.00417 2.04003 D74 2.10080 -0.00067 -0.00581 -0.00586 -0.01164 2.08916 D75 -2.04663 -0.00040 -0.00302 -0.00730 -0.01037 -2.05700 D76 -0.00116 -0.00004 -0.00211 -0.00479 -0.00686 -0.00803 D77 -0.23316 -0.00279 -0.00061 -0.01197 -0.01304 -0.24620 D78 -2.49068 0.01013 0.08112 0.07674 0.15711 -2.33357 D79 1.75879 0.00287 0.04995 0.01327 0.06328 1.82207 D80 0.10835 0.00370 0.02017 0.04156 0.06187 0.17023 D81 2.29927 -0.00657 0.03893 -0.09671 -0.05442 2.24485 D82 -1.92189 0.00181 0.00996 -0.01517 -0.00739 -1.92929 Item Value Threshold Converged? Maximum Force 0.022755 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.332892 0.001800 NO RMS Displacement 0.051462 0.001200 NO Predicted change in Energy=-6.947368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215465 0.478059 0.090992 2 6 0 -0.701603 0.420178 0.112920 3 6 0 -1.698718 2.826267 -0.002528 4 6 0 -2.727353 1.717381 0.028792 5 1 0 -2.777794 -0.442998 0.100974 6 1 0 -3.775740 1.968461 -0.022073 7 6 0 -0.167915 1.160022 -1.144249 8 1 0 0.926272 1.095860 -1.252321 9 6 0 -0.724496 2.600300 -1.186157 10 1 0 0.048275 3.393737 -1.236418 11 1 0 -2.165421 3.827416 -0.079767 12 1 0 -0.320192 -0.619147 0.129588 13 6 0 -0.828220 2.672561 1.280433 14 1 0 -0.032368 3.436373 1.297654 15 1 0 -1.456183 2.863092 2.168917 16 6 0 -0.229511 1.247170 1.342334 17 1 0 0.872086 1.283147 1.381939 18 1 0 -0.555042 0.735500 2.266138 19 8 0 -0.727861 0.505121 -2.309360 20 8 0 -1.430455 2.705675 -2.443453 21 6 0 -1.309535 1.479390 -3.174995 22 1 0 -2.297842 1.130184 -3.490312 23 1 0 -0.664913 1.663974 -4.055867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515126 0.000000 3 C 2.406212 2.607073 0.000000 4 C 1.342318 2.406964 1.512845 0.000000 5 H 1.079194 2.248507 3.444301 2.162172 0.000000 6 H 2.160681 3.444666 2.247273 1.079233 2.612694 7 C 2.486636 1.553276 2.534415 2.870087 3.306316 8 H 3.472273 2.229441 3.383321 3.921290 4.233154 9 C 2.891022 2.537924 1.549564 2.503415 3.890296 10 H 3.922718 3.350385 2.212801 3.480666 4.949325 11 H 3.354081 3.713376 1.107284 2.186276 4.317882 12 H 2.190298 1.107226 3.713309 3.356180 2.464073 13 C 2.855706 2.540147 1.558006 2.466918 3.859880 14 H 3.869570 3.308913 2.199870 3.439171 4.900911 15 H 3.253100 3.280906 2.185258 2.740194 4.117435 16 C 2.470101 1.555071 2.541805 2.861067 3.300211 17 H 3.442046 2.198095 3.302575 3.869823 4.235808 18 H 2.748552 2.181113 3.290311 3.269364 3.319250 19 O 2.824073 2.423912 3.413467 3.306735 3.303160 20 O 3.464380 3.505676 2.458581 2.961531 4.266564 21 C 3.534126 3.507406 3.468441 3.511567 4.072264 22 H 3.641125 4.004418 3.924320 3.593518 3.950010 23 H 4.583344 4.350535 4.341570 4.576128 5.116924 6 7 8 9 10 6 H 0.000000 7 C 3.863840 0.000000 8 H 4.938001 1.101381 0.000000 9 C 3.326320 1.544649 2.234446 0.000000 10 H 4.257832 2.246044 2.459953 1.108712 0.000000 11 H 2.460116 3.498306 4.288921 2.192300 2.535029 12 H 4.319668 2.193466 2.530730 3.501355 4.254994 13 C 3.298508 2.933063 3.461079 2.469827 2.760956 14 H 4.231936 3.341114 3.591569 2.710605 2.535713 15 H 3.313781 3.941720 4.528142 3.443973 3.760490 16 C 3.867507 2.488872 2.844462 2.910196 3.366731 17 H 4.903386 2.734664 2.641466 3.298346 3.462520 18 H 4.138719 3.458443 3.834541 3.927408 4.438255 19 O 4.081986 1.449110 2.049990 2.377261 3.177687 20 O 3.450641 2.381382 3.092646 1.445779 2.029041 21 C 4.032651 2.351429 2.973651 2.356732 3.044084 22 H 3.862068 3.168831 3.924880 3.153695 3.963329 23 H 5.103082 2.996413 3.273299 3.019187 3.383786 11 12 13 14 15 11 H 0.000000 12 H 4.818778 0.000000 13 C 2.229785 3.523901 0.000000 14 H 2.569070 4.230185 1.103216 0.000000 15 H 2.547454 4.192294 1.104556 1.764937 0.000000 16 C 3.525308 2.227580 1.547264 2.198516 2.190701 17 H 4.223310 2.570726 2.198139 2.336991 2.921712 18 H 4.201968 2.540683 2.190535 2.916482 2.312608 19 O 4.251507 2.716365 4.194578 4.699628 5.113262 20 O 2.717626 4.348294 3.772415 4.060105 4.615127 21 C 3.978216 4.037688 4.637473 5.046338 5.522094 22 H 4.350220 4.480505 5.224818 5.777153 5.978146 23 H 4.768792 4.780115 5.433232 5.674654 6.388421 16 17 18 19 20 16 C 0.000000 17 H 1.102896 0.000000 18 H 1.105075 1.765905 0.000000 19 O 3.759503 4.097664 4.584553 0.000000 20 O 4.231039 4.686033 5.179593 2.313883 0.000000 21 C 4.650445 5.056048 5.543334 1.427189 1.433021 22 H 5.257960 5.814694 6.027424 2.061598 2.080972 23 H 5.431747 5.663667 6.390765 2.096947 2.066658 21 22 23 21 C 0.000000 22 H 1.094587 0.000000 23 H 1.107043 1.808657 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 0.707387 -0.782667 1.411746 2 6 0 0.771887 -1.304780 -0.009115 3 6 0 0.716141 1.293637 0.195712 4 6 0 0.675991 0.555265 1.515521 5 1 0 0.666653 -1.485552 2.229642 6 1 0 0.603491 1.118426 2.433310 7 6 0 -0.440721 -0.732829 -0.793412 8 1 0 -0.518710 -1.128197 -1.818420 9 6 0 -0.445731 0.809451 -0.708039 10 1 0 -0.443736 1.327175 -1.688447 11 1 0 0.662245 2.391541 0.329053 12 1 0 0.761346 -2.411123 -0.052025 13 6 0 2.017700 0.845718 -0.534147 14 1 0 2.086688 1.326396 -1.524740 15 1 0 2.893680 1.197213 0.039573 16 6 0 2.044477 -0.695909 -0.663359 17 1 0 2.117925 -1.002187 -1.720326 18 1 0 2.938689 -1.106308 -0.160222 19 8 0 -1.645308 -1.152652 -0.105926 20 8 0 -1.718580 1.160035 -0.118783 21 6 0 -2.491107 -0.024294 0.113843 22 1 0 -2.848201 -0.043601 1.148364 23 1 0 -3.345110 -0.024395 -0.590588 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0568094 1.1479801 1.0358785 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 387.0802416184 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.010828 0.010499 0.004380 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.110459673174 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 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 -0.001060610 0.000667546 -0.001348269 2 6 0.000297849 0.000656832 0.000959762 3 6 0.000140731 0.000500502 0.003119184 4 6 -0.000360247 -0.002018460 -0.002456972 5 1 0.000608264 0.000402706 0.000480928 6 1 0.000653714 0.000313617 0.000645180 7 6 -0.001505932 -0.004366325 0.000194706 8 1 0.001715128 -0.000506118 0.000562434 9 6 -0.000710547 0.005086398 -0.002782518 10 1 0.000315219 -0.000882143 0.000386000 11 1 0.000171954 0.000028859 0.001089154 12 1 -0.000077414 0.000253562 0.001278487 13 6 -0.000463261 0.000853659 -0.000282446 14 1 -0.000173810 -0.000460103 0.000073440 15 1 0.000085200 -0.000083069 -0.000086220 16 6 0.000181709 -0.000540925 -0.000479505 17 1 -0.000327322 0.000181044 -0.000114507 18 1 0.000184433 0.000254222 -0.000066955 19 8 0.003970907 -0.003845653 -0.001734716 20 8 -0.002300930 0.003176937 0.000555722 21 6 -0.000254598 0.001604326 -0.009104667 22 1 -0.004076589 -0.000742934 0.004595788 23 1 0.002986152 -0.000534482 0.004515989 ------------------------------------------------------------------- Cartesian Forces: Max 0.009104667 RMS 0.002065995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005213370 RMS 0.000989739 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -6.96D-03 DEPred=-6.95D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 4.0363D+00 1.6544D+00 Trust test= 1.00D+00 RLast= 5.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00443 0.00461 0.00696 0.01065 Eigenvalues --- 0.01338 0.02084 0.02720 0.03090 0.03619 Eigenvalues --- 0.03935 0.04423 0.04568 0.04674 0.04916 Eigenvalues --- 0.04991 0.05057 0.05153 0.05657 0.06857 Eigenvalues --- 0.07478 0.07716 0.07796 0.07970 0.07976 Eigenvalues --- 0.08525 0.08726 0.09182 0.09496 0.09876 Eigenvalues --- 0.10900 0.12287 0.12626 0.15982 0.15993 Eigenvalues --- 0.16625 0.18616 0.21130 0.25440 0.25731 Eigenvalues --- 0.26954 0.27212 0.27456 0.27695 0.29167 Eigenvalues --- 0.29701 0.29851 0.30170 0.31345 0.31423 Eigenvalues --- 0.31462 0.31486 0.31579 0.31582 0.31582 Eigenvalues --- 0.31582 0.31606 0.31613 0.32204 0.34349 Eigenvalues --- 0.36851 0.41679 0.47911 RFO step: Lambda=-1.46242787D-03 EMin= 3.70701851D-03 Quartic linear search produced a step of 0.09875. Iteration 1 RMS(Cart)= 0.02667318 RMS(Int)= 0.00075798 Iteration 2 RMS(Cart)= 0.00095239 RMS(Int)= 0.00020353 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00020353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 0.00031 0.00100 0.00067 0.00171 2.86488 R2 2.53661 -0.00066 -0.00136 -0.00360 -0.00487 2.53174 R3 2.03938 -0.00066 -0.00008 -0.00325 -0.00334 2.03604 R4 2.93527 0.00018 -0.00037 0.00337 0.00298 2.93825 R5 2.09235 -0.00025 0.00050 -0.00117 -0.00067 2.09168 R6 2.93866 -0.00037 -0.00161 -0.00131 -0.00294 2.93572 R7 2.85886 0.00066 0.00056 0.00212 0.00271 2.86157 R8 2.92825 0.00139 0.00060 0.00896 0.00953 2.93778 R9 2.09246 -0.00012 0.00055 -0.00080 -0.00025 2.09221 R10 2.94420 -0.00071 -0.00147 -0.00238 -0.00384 2.94036 R11 2.03945 -0.00059 0.00000 -0.00299 -0.00299 2.03647 R12 2.08131 0.00168 0.00060 0.00501 0.00561 2.08692 R13 2.91896 0.00458 -0.00155 0.01968 0.01797 2.93694 R14 2.73842 0.00085 -0.00129 0.00510 0.00361 2.74204 R15 2.09516 -0.00043 -0.00127 -0.00175 -0.00302 2.09214 R16 2.73213 0.00045 -0.00014 -0.00115 -0.00115 2.73098 R17 2.08478 -0.00044 0.00048 -0.00187 -0.00138 2.08339 R18 2.08731 -0.00013 0.00052 -0.00072 -0.00020 2.08711 R19 2.92390 0.00010 -0.00112 -0.00231 -0.00346 2.92045 R20 2.08417 -0.00033 0.00046 -0.00147 -0.00101 2.08316 R21 2.08829 -0.00023 0.00059 -0.00100 -0.00041 2.08788 R22 2.69700 0.00288 -0.00805 0.01225 0.00419 2.70119 R23 2.70802 0.00269 0.00193 0.01007 0.01217 2.72019 R24 2.06847 0.00259 -0.00443 0.00991 0.00548 2.07395 R25 2.09201 -0.00194 -0.00131 -0.00449 -0.00580 2.08620 A1 2.00091 0.00034 -0.00067 0.00086 0.00013 2.00103 A2 2.08047 -0.00051 -0.00112 -0.00465 -0.00599 2.07448 A3 2.20149 0.00018 0.00204 0.00415 0.00596 2.20745 A4 1.88956 -0.00044 -0.00426 -0.00315 -0.00746 1.88210 A5 1.96088 0.00022 0.00018 0.00023 0.00049 1.96137 A6 1.86968 0.00000 0.00418 0.00632 0.01056 1.88024 A7 1.91870 0.00000 0.00272 0.00848 0.01123 1.92993 A8 1.85695 0.00068 0.00112 -0.00102 0.00013 1.85707 A9 1.96353 -0.00045 -0.00405 -0.01086 -0.01490 1.94863 A10 1.91389 -0.00082 -0.00307 -0.01205 -0.01522 1.89868 A11 1.95798 0.00037 -0.00088 0.00013 -0.00068 1.95731 A12 1.86558 0.00023 0.00355 0.00799 0.01163 1.87721 A13 1.92150 0.00013 0.00230 0.00656 0.00890 1.93040 A14 1.83728 0.00065 0.00132 0.00625 0.00763 1.84491 A15 1.96290 -0.00057 -0.00319 -0.00887 -0.01209 1.95081 A16 2.00249 0.00026 -0.00037 0.00116 0.00059 2.00308 A17 2.19867 0.00033 0.00201 0.00463 0.00630 2.20498 A18 2.08174 -0.00057 -0.00123 -0.00506 -0.00662 2.07511 A19 1.97470 0.00009 -0.00021 -0.00556 -0.00581 1.96889 A20 1.92014 -0.00065 0.00053 -0.00313 -0.00267 1.91747 A21 1.87834 0.00028 0.00346 0.00640 0.01023 1.88857 A22 1.99285 -0.00002 0.00129 0.00102 0.00246 1.99531 A23 1.85320 -0.00014 -0.00518 -0.00317 -0.00825 1.84495 A24 1.83418 0.00054 0.00016 0.00587 0.00540 1.83958 A25 1.91962 -0.00073 -0.00126 -0.00417 -0.00549 1.91413 A26 1.94817 0.00039 -0.00073 0.00330 0.00254 1.95070 A27 1.92479 -0.00004 -0.00256 -0.00968 -0.01204 1.91275 A28 2.00134 -0.00038 0.00115 -0.00391 -0.00269 1.99865 A29 1.84159 0.00068 -0.00014 0.00433 0.00370 1.84529 A30 1.82219 0.00017 0.00371 0.01038 0.01423 1.83642 A31 1.92582 0.00004 0.00014 0.00140 0.00158 1.92740 A32 1.90468 0.00002 -0.00058 0.00070 0.00013 1.90481 A33 1.91774 0.00013 -0.00026 0.00016 -0.00017 1.91757 A34 1.85266 0.00004 -0.00026 -0.00046 -0.00073 1.85192 A35 1.93698 0.00007 0.00059 -0.00159 -0.00098 1.93600 A36 1.92486 -0.00031 0.00036 -0.00020 0.00018 1.92504 A37 1.91858 0.00045 -0.00020 0.00213 0.00183 1.92041 A38 1.92726 -0.00012 -0.00018 -0.00005 -0.00022 1.92704 A39 1.90206 0.00001 -0.00047 0.00149 0.00107 1.90313 A40 1.93679 0.00012 0.00073 -0.00185 -0.00104 1.93575 A41 1.92411 -0.00057 0.00038 -0.00096 -0.00060 1.92351 A42 1.85388 0.00009 -0.00027 -0.00082 -0.00111 1.85277 A43 1.91414 -0.00170 0.00142 -0.00040 -0.00056 1.91358 A44 1.91810 -0.00162 -0.00185 -0.00210 -0.00474 1.91336 A45 1.88486 0.00224 0.00085 0.01498 0.01486 1.89973 A46 1.90173 -0.00173 -0.00310 0.02190 0.01885 1.92059 A47 1.93812 -0.00315 0.00351 -0.04159 -0.03799 1.90012 A48 1.92183 -0.00220 -0.01240 -0.02944 -0.04172 1.88011 A49 1.88878 -0.00046 0.00434 -0.00924 -0.00482 1.88396 A50 1.92808 0.00521 0.00733 0.04200 0.04955 1.97763 D1 -0.98538 -0.00115 -0.00441 -0.00422 -0.00851 -0.99390 D2 -3.10756 -0.00099 -0.00501 -0.01286 -0.01781 -3.12537 D3 1.01083 -0.00057 -0.00297 -0.00377 -0.00675 1.00408 D4 2.13053 -0.00037 -0.01459 0.00998 -0.00447 2.12607 D5 0.00836 -0.00021 -0.01519 0.00134 -0.01376 -0.00540 D6 -2.15643 0.00021 -0.01315 0.01043 -0.00271 -2.15914 D7 -0.00389 -0.00029 0.00101 -0.00661 -0.00559 -0.00948 D8 3.11162 0.00084 -0.01151 0.02651 0.01488 3.12650 D9 -3.11773 -0.00113 0.01184 -0.02180 -0.00978 -3.12752 D10 -0.00222 0.00000 -0.00069 0.01132 0.01068 0.00846 D11 -3.05960 0.00006 0.00626 -0.00827 -0.00201 -3.06161 D12 0.97148 0.00056 0.00425 -0.00248 0.00160 0.97308 D13 -1.01787 0.00011 0.00201 -0.01127 -0.00897 -1.02683 D14 -0.91165 0.00005 0.00549 -0.00469 0.00080 -0.91085 D15 3.11942 0.00055 0.00349 0.00111 0.00441 3.12384 D16 1.13008 0.00010 0.00124 -0.00768 -0.00616 1.12393 D17 1.21900 -0.00007 0.00284 -0.01357 -0.01071 1.20829 D18 -1.03312 0.00043 0.00083 -0.00777 -0.00710 -1.04021 D19 -3.02246 -0.00002 -0.00141 -0.01656 -0.01767 -3.04012 D20 -0.94981 0.00063 0.00219 0.00820 0.01043 -0.93939 D21 -3.09246 0.00026 0.00152 0.00912 0.01065 -3.08181 D22 1.16069 0.00021 0.00223 0.00928 0.01150 1.17219 D23 1.06823 0.00046 -0.00021 0.00708 0.00693 1.07516 D24 -1.07442 0.00008 -0.00088 0.00801 0.00716 -1.06726 D25 -3.10445 0.00004 -0.00017 0.00816 0.00800 -3.09645 D26 -3.11298 0.00064 0.00154 0.01050 0.01212 -3.10087 D27 1.02755 0.00026 0.00087 0.01142 0.01234 1.03989 D28 -1.00248 0.00022 0.00158 0.01157 0.01319 -0.98929 D29 0.97532 0.00121 0.00334 0.01666 0.01987 0.99520 D30 -2.14207 0.00014 0.01516 -0.01421 0.00085 -2.14123 D31 3.11614 0.00104 0.00345 0.01656 0.01999 3.13613 D32 -0.00126 -0.00002 0.01527 -0.01432 0.00096 -0.00030 D33 -1.00776 0.00073 0.00136 0.01106 0.01243 -0.99533 D34 2.15803 -0.00034 0.01318 -0.01981 -0.00660 2.15143 D35 -0.89441 -0.00052 -0.00312 -0.01629 -0.01929 -0.91370 D36 -3.13634 0.00027 -0.00306 -0.01034 -0.01335 3.13349 D37 1.12961 -0.00015 -0.00562 -0.01913 -0.02493 1.10468 D38 -3.05672 -0.00052 -0.00150 -0.01269 -0.01405 -3.07077 D39 0.98453 0.00027 -0.00144 -0.00675 -0.00810 0.97642 D40 -1.03271 -0.00014 -0.00400 -0.01554 -0.01968 -1.05239 D41 1.10688 -0.00030 0.00030 -0.00939 -0.00903 1.09785 D42 -1.13505 0.00049 0.00036 -0.00344 -0.00309 -1.13814 D43 3.13090 0.00008 -0.00221 -0.01223 -0.01466 3.11624 D44 3.10720 -0.00043 -0.00054 -0.00615 -0.00667 3.10053 D45 -1.14672 -0.00034 -0.00111 -0.00550 -0.00658 -1.15330 D46 0.96584 -0.00063 -0.00119 -0.00520 -0.00639 0.95946 D47 1.07264 0.00009 0.00076 0.00096 0.00168 1.07432 D48 3.10190 0.00018 0.00019 0.00161 0.00177 3.10367 D49 -1.06872 -0.00011 0.00011 0.00192 0.00197 -1.06675 D50 -1.01974 -0.00017 -0.00114 -0.00608 -0.00722 -1.02696 D51 1.00952 -0.00008 -0.00172 -0.00542 -0.00713 1.00240 D52 3.12209 -0.00037 -0.00180 -0.00512 -0.00693 3.11516 D53 -0.05285 0.00004 -0.00073 0.01187 0.01119 -0.04166 D54 2.15958 -0.00036 -0.00186 0.00971 0.00790 2.16747 D55 -2.12861 0.00008 0.00309 0.02303 0.02615 -2.10246 D56 -2.29506 0.00050 -0.00192 0.02135 0.01943 -2.27563 D57 -0.08263 0.00010 -0.00305 0.01919 0.01613 -0.06650 D58 1.91237 0.00053 0.00189 0.03251 0.03439 1.94675 D59 1.96456 0.00034 0.00360 0.02098 0.02475 1.98931 D60 -2.10620 -0.00006 0.00246 0.01881 0.02145 -2.08474 D61 -0.11120 0.00038 0.00741 0.03213 0.03971 -0.07149 D62 2.26493 -0.00116 -0.00137 -0.07252 -0.07380 2.19113 D63 -1.89882 -0.00099 -0.00253 -0.07739 -0.07976 -1.97857 D64 0.21883 -0.00081 -0.00360 -0.07483 -0.07829 0.14054 D65 -2.10595 0.00033 -0.00515 0.02734 0.02224 -2.08371 D66 -0.03363 -0.00017 -0.00813 0.01985 0.01165 -0.02198 D67 2.08227 -0.00021 -0.00518 0.02241 0.01730 2.09958 D68 -0.01122 -0.00005 -0.00050 -0.00331 -0.00377 -0.01499 D69 2.12581 0.00019 -0.00037 -0.00316 -0.00350 2.12231 D70 -2.10841 0.00001 -0.00002 -0.00590 -0.00588 -2.11429 D71 -2.14597 -0.00024 -0.00088 -0.00412 -0.00500 -2.15097 D72 -0.00895 0.00000 -0.00076 -0.00397 -0.00473 -0.01368 D73 2.04003 -0.00017 -0.00041 -0.00672 -0.00711 2.03292 D74 2.08916 -0.00014 -0.00115 -0.00245 -0.00361 2.08556 D75 -2.05700 0.00010 -0.00102 -0.00230 -0.00334 -2.06033 D76 -0.00803 -0.00007 -0.00068 -0.00505 -0.00572 -0.01374 D77 -0.24620 0.00040 -0.00129 0.08803 0.08696 -0.15924 D78 -2.33357 0.00273 0.01552 0.10225 0.11775 -2.21582 D79 1.82207 -0.00060 0.00625 0.06192 0.06823 1.89030 D80 0.17023 -0.00006 0.00611 -0.06560 -0.05967 0.11055 D81 2.24485 -0.00207 -0.00537 -0.04703 -0.05228 2.19257 D82 -1.92929 0.00270 -0.00073 -0.01913 -0.01994 -1.94923 Item Value Threshold Converged? Maximum Force 0.005213 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.194359 0.001800 NO RMS Displacement 0.026676 0.001200 NO Predicted change in Energy=-8.489227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212023 0.482819 0.056599 2 6 0 -0.698061 0.423109 0.108590 3 6 0 -1.690517 2.830613 -0.004286 4 6 0 -2.720531 1.720614 -0.008089 5 1 0 -2.769028 -0.439455 0.053659 6 1 0 -3.765014 1.979637 -0.065527 7 6 0 -0.148976 1.162367 -1.144237 8 1 0 0.950106 1.098904 -1.231311 9 6 0 -0.712383 2.610012 -1.192306 10 1 0 0.059657 3.402028 -1.240968 11 1 0 -2.156884 3.832939 -0.064553 12 1 0 -0.318299 -0.615948 0.144722 13 6 0 -0.832096 2.669930 1.283480 14 1 0 -0.036499 3.432561 1.313322 15 1 0 -1.467495 2.855229 2.167641 16 6 0 -0.234222 1.246028 1.341906 17 1 0 0.866575 1.283087 1.387445 18 1 0 -0.562860 0.731582 2.262804 19 8 0 -0.675274 0.504623 -2.325698 20 8 0 -1.435333 2.707772 -2.439826 21 6 0 -1.332836 1.463806 -3.156830 22 1 0 -2.351330 1.126235 -3.387461 23 1 0 -0.716672 1.639233 -4.055895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516031 0.000000 3 C 2.405788 2.606489 0.000000 4 C 1.339739 2.405726 1.514279 0.000000 5 H 1.077428 2.244090 3.443819 2.161495 0.000000 6 H 2.160361 3.443732 2.243089 1.077653 2.618816 7 C 2.481925 1.554854 2.541433 2.866246 3.296279 8 H 3.469486 2.229010 3.387816 3.918721 4.224885 9 C 2.886804 2.544618 1.554607 2.495208 3.883487 10 H 3.919948 3.356992 2.217883 3.475139 4.943127 11 H 3.352763 3.712826 1.107152 2.186962 4.317643 12 H 2.191174 1.106872 3.712677 3.354637 2.458763 13 C 2.862322 2.539003 1.555971 2.477002 3.864251 14 H 3.874692 3.308450 2.198684 3.446871 4.903670 15 H 3.261771 3.278251 2.183487 2.755223 4.125270 16 C 2.479153 1.553516 2.538492 2.868702 3.305401 17 H 3.448093 2.196160 3.297040 3.873793 4.238366 18 H 2.765676 2.180384 3.288957 3.284917 3.334490 19 O 2.835032 2.435758 3.439462 3.321599 3.307026 20 O 3.433045 3.501096 2.451951 2.922253 4.230986 21 C 3.472957 3.485535 3.454653 3.450539 3.999035 22 H 3.506414 3.930656 3.845446 3.451051 3.803572 23 H 4.526144 4.338460 4.333970 4.517390 5.041978 6 7 8 9 10 6 H 0.000000 7 C 3.860994 0.000000 8 H 4.936304 1.104351 0.000000 9 C 3.314447 1.554161 2.246962 0.000000 10 H 4.246524 2.251437 2.469286 1.107114 0.000000 11 H 2.453734 3.511320 4.299960 2.203171 2.546112 12 H 4.319850 2.202837 2.538314 3.514224 4.266980 13 C 3.301262 2.938232 3.459558 2.479402 2.775613 14 H 4.232498 3.347541 3.590892 2.722422 2.556281 15 H 3.321490 3.946240 4.525743 3.452473 3.774890 16 C 3.871117 2.489010 2.836498 2.917417 3.377268 17 H 4.903868 2.730445 2.626554 3.302871 3.471251 18 H 4.151211 3.459017 3.825288 3.935561 4.449182 19 O 4.102502 1.451022 2.047612 2.391363 3.179893 20 O 3.405127 2.391975 3.120783 1.445171 2.038197 21 C 3.967080 2.354341 3.008755 2.357564 3.060437 22 H 3.709723 3.143840 3.943250 3.115518 3.949624 23 H 5.033021 3.004569 3.323911 3.023669 3.410858 11 12 13 14 15 11 H 0.000000 12 H 4.818380 0.000000 13 C 2.219199 3.515360 0.000000 14 H 2.560249 4.223206 1.102484 0.000000 15 H 2.532560 4.178747 1.104450 1.763781 0.000000 16 C 3.516655 2.215237 1.545433 2.195641 2.189139 17 H 4.213234 2.560200 2.195364 2.332654 2.920311 18 H 4.192363 2.522285 2.188322 2.910989 2.310259 19 O 4.287847 2.736071 4.211806 4.714162 5.132549 20 O 2.725539 4.356004 3.772046 4.070403 4.609938 21 C 3.981711 4.031737 4.628372 5.053588 5.504924 22 H 4.290196 4.432238 5.148666 5.724941 5.884705 23 H 4.776753 4.784321 5.439171 5.701505 6.385514 16 17 18 19 20 16 C 0.000000 17 H 1.102361 0.000000 18 H 1.104857 1.764566 0.000000 19 O 3.767695 4.095209 4.595486 0.000000 20 O 4.228577 4.687911 5.175061 2.333362 0.000000 21 C 4.636055 5.051783 5.522811 1.429406 1.439462 22 H 5.182993 5.760143 5.939686 2.079160 2.058719 23 H 5.433565 5.680094 6.385409 2.069454 2.066380 21 22 23 21 C 0.000000 22 H 1.097486 0.000000 23 H 1.103971 1.839043 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 0.666586 -0.745815 1.433445 2 6 0 0.766246 -1.305451 0.028018 3 6 0 0.724692 1.297142 0.164287 4 6 0 0.638636 0.591900 1.501549 5 1 0 0.605237 -1.430828 2.262810 6 1 0 0.557767 1.184051 2.398295 7 6 0 -0.434481 -0.752952 -0.790864 8 1 0 -0.487634 -1.174475 -1.810219 9 6 0 -0.438585 0.800354 -0.739478 10 1 0 -0.427247 1.292801 -1.730976 11 1 0 0.692372 2.398709 0.270551 12 1 0 0.770000 -2.412233 0.014431 13 6 0 2.032126 0.822705 -0.533261 14 1 0 2.121363 1.277294 -1.533690 15 1 0 2.901864 1.181671 0.045107 16 6 0 2.048744 -0.719943 -0.624508 17 1 0 2.132413 -1.051195 -1.672587 18 1 0 2.935090 -1.123608 -0.102824 19 8 0 -1.660132 -1.163544 -0.131576 20 8 0 -1.704051 1.169353 -0.147064 21 6 0 -2.470393 -0.016305 0.133981 22 1 0 -2.749142 0.009804 1.195156 23 1 0 -3.340047 -0.028283 -0.545953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0477282 1.1530735 1.0386871 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 387.0905386169 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010964 0.004212 0.002211 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.111417060009 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.001300970 -0.001516095 -0.000143292 2 6 0.000203187 0.001122322 -0.000522181 3 6 0.001215886 0.000029450 0.000725740 4 6 -0.000451738 0.001468650 0.000369244 5 1 -0.000291471 -0.000224989 0.000224998 6 1 -0.000309600 0.000028374 -0.000061162 7 6 -0.002236657 -0.001848458 -0.000559264 8 1 -0.000019267 0.000087338 0.000329991 9 6 -0.001541231 0.000904379 -0.000203774 10 1 0.000013184 -0.000918328 -0.000313536 11 1 0.000281328 -0.000056229 -0.000149164 12 1 -0.000140588 0.000005109 -0.000168744 13 6 -0.000889449 0.000327005 -0.000483371 14 1 0.000036273 -0.000018235 -0.000106920 15 1 -0.000060389 -0.000049090 0.000045634 16 6 -0.000292586 -0.000449982 0.000125499 17 1 0.000126537 0.000066414 -0.000121077 18 1 0.000061356 0.000053089 0.000064805 19 8 0.002473097 0.000168993 0.001533805 20 8 0.002416403 -0.000900033 0.001105889 21 6 -0.002013008 0.004363814 -0.005930414 22 1 -0.000716799 -0.002615426 0.002726399 23 1 0.000834560 -0.000028072 0.001510895 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930414 RMS 0.001304719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003007226 RMS 0.000518713 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -9.57D-04 DEPred=-8.49D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.0363D+00 8.0714D-01 Trust test= 1.13D+00 RLast= 2.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00415 0.00444 0.00661 0.01060 Eigenvalues --- 0.01397 0.02080 0.02888 0.03034 0.03606 Eigenvalues --- 0.03993 0.04461 0.04641 0.04760 0.04881 Eigenvalues --- 0.05049 0.05153 0.05645 0.06041 0.06815 Eigenvalues --- 0.07359 0.07739 0.07768 0.07946 0.07988 Eigenvalues --- 0.08348 0.08713 0.08891 0.09152 0.09713 Eigenvalues --- 0.10818 0.12233 0.12338 0.15995 0.16006 Eigenvalues --- 0.16538 0.18663 0.21148 0.25429 0.25836 Eigenvalues --- 0.26978 0.27213 0.27627 0.28182 0.29145 Eigenvalues --- 0.29773 0.29932 0.30575 0.31327 0.31431 Eigenvalues --- 0.31463 0.31488 0.31577 0.31581 0.31582 Eigenvalues --- 0.31582 0.31599 0.31748 0.32750 0.34528 Eigenvalues --- 0.36786 0.41598 0.48128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.80291403D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28377 -0.28377 Iteration 1 RMS(Cart)= 0.05732290 RMS(Int)= 0.00399259 Iteration 2 RMS(Cart)= 0.00476001 RMS(Int)= 0.00089029 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00089004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86488 -0.00044 0.00048 -0.00059 -0.00010 2.86478 R2 2.53174 0.00144 -0.00138 -0.00855 -0.00995 2.52179 R3 2.03604 0.00034 -0.00095 -0.00031 -0.00126 2.03478 R4 2.93825 -0.00057 0.00085 -0.00440 -0.00370 2.93454 R5 2.09168 -0.00006 -0.00019 0.00067 0.00048 2.09216 R6 2.93572 -0.00010 -0.00083 -0.00188 -0.00259 2.93313 R7 2.86157 -0.00001 0.00077 0.00059 0.00134 2.86292 R8 2.93778 -0.00023 0.00270 0.00268 0.00523 2.94301 R9 2.09221 -0.00016 -0.00007 0.00043 0.00036 2.09257 R10 2.94036 -0.00091 -0.00109 -0.00596 -0.00685 2.93351 R11 2.03647 0.00031 -0.00085 -0.00024 -0.00108 2.03539 R12 2.08692 -0.00005 0.00159 0.00340 0.00499 2.09191 R13 2.93694 0.00000 0.00510 0.00018 0.00472 2.94166 R14 2.74204 -0.00161 0.00103 -0.00922 -0.00891 2.73312 R15 2.09214 -0.00063 -0.00086 -0.00448 -0.00533 2.08681 R16 2.73098 -0.00097 -0.00033 -0.00381 -0.00348 2.72750 R17 2.08339 0.00001 -0.00039 0.00022 -0.00017 2.08322 R18 2.08711 0.00006 -0.00006 0.00082 0.00076 2.08787 R19 2.92045 0.00017 -0.00098 -0.00043 -0.00094 2.91950 R20 2.08316 0.00012 -0.00029 0.00088 0.00059 2.08375 R21 2.08788 0.00001 -0.00012 0.00052 0.00040 2.08828 R22 2.70119 0.00156 0.00119 0.02765 0.02850 2.72969 R23 2.72019 -0.00037 0.00345 0.00676 0.01072 2.73091 R24 2.07395 0.00090 0.00155 0.01709 0.01864 2.09259 R25 2.08620 -0.00077 -0.00165 -0.00843 -0.01007 2.07613 A1 2.00103 -0.00021 0.00004 -0.00011 0.00003 2.00106 A2 2.07448 0.00023 -0.00170 0.00290 0.00115 2.07562 A3 2.20745 -0.00002 0.00169 -0.00286 -0.00123 2.20622 A4 1.88210 0.00024 -0.00212 -0.00140 -0.00347 1.87863 A5 1.96137 -0.00013 0.00014 -0.00106 -0.00102 1.96035 A6 1.88024 -0.00013 0.00300 0.00547 0.00849 1.88873 A7 1.92993 -0.00009 0.00319 0.00465 0.00802 1.93795 A8 1.85707 0.00003 0.00004 0.00102 0.00066 1.85774 A9 1.94863 0.00009 -0.00423 -0.00836 -0.01233 1.93629 A10 1.89868 0.00001 -0.00432 -0.00883 -0.01317 1.88550 A11 1.95731 0.00005 -0.00019 0.00103 0.00074 1.95805 A12 1.87721 -0.00004 0.00330 0.00257 0.00596 1.88318 A13 1.93040 -0.00005 0.00253 0.00090 0.00363 1.93403 A14 1.84491 0.00011 0.00217 0.01214 0.01399 1.85890 A15 1.95081 -0.00007 -0.00343 -0.00729 -0.01056 1.94025 A16 2.00308 -0.00022 0.00017 -0.00126 -0.00123 2.00186 A17 2.20498 0.00006 0.00179 -0.00174 -0.00023 2.20475 A18 2.07511 0.00016 -0.00188 0.00280 0.00065 2.07576 A19 1.96889 -0.00005 -0.00165 -0.00734 -0.00919 1.95971 A20 1.91747 0.00003 -0.00076 -0.00134 -0.00205 1.91542 A21 1.88857 0.00044 0.00290 0.01935 0.02382 1.91239 A22 1.99531 -0.00019 0.00070 -0.00512 -0.00419 1.99112 A23 1.84495 -0.00023 -0.00234 -0.00688 -0.00876 1.83619 A24 1.83958 0.00003 0.00153 0.00373 0.00289 1.84247 A25 1.91413 0.00012 -0.00156 -0.00233 -0.00394 1.91019 A26 1.95070 0.00006 0.00072 0.00426 0.00484 1.95554 A27 1.91275 0.00017 -0.00342 -0.00107 -0.00338 1.90936 A28 1.99865 -0.00032 -0.00076 -0.01257 -0.01322 1.98543 A29 1.84529 -0.00006 0.00105 0.00254 0.00212 1.84741 A30 1.83642 0.00005 0.00404 0.00991 0.01430 1.85072 A31 1.92740 -0.00008 0.00045 0.00023 0.00072 1.92812 A32 1.90481 0.00001 0.00004 0.00063 0.00065 1.90546 A33 1.91757 0.00008 -0.00005 -0.00190 -0.00200 1.91558 A34 1.85192 0.00006 -0.00021 0.00136 0.00114 1.85307 A35 1.93600 -0.00017 -0.00028 -0.00007 -0.00033 1.93567 A36 1.92504 0.00010 0.00005 -0.00012 -0.00006 1.92498 A37 1.92041 0.00003 0.00052 -0.00141 -0.00103 1.91938 A38 1.92704 -0.00005 -0.00006 -0.00219 -0.00223 1.92480 A39 1.90313 0.00007 0.00030 0.00402 0.00439 1.90752 A40 1.93575 -0.00014 -0.00030 -0.00136 -0.00158 1.93417 A41 1.92351 0.00007 -0.00017 0.00086 0.00069 1.92420 A42 1.85277 0.00002 -0.00032 0.00025 -0.00009 1.85268 A43 1.91358 0.00050 -0.00016 0.01841 0.01096 1.92454 A44 1.91336 0.00075 -0.00135 0.01540 0.00992 1.92328 A45 1.89973 -0.00113 0.00422 -0.01310 -0.01334 1.88639 A46 1.92059 -0.00257 0.00535 -0.05818 -0.05228 1.86831 A47 1.90012 -0.00037 -0.01078 0.00738 -0.00209 1.89803 A48 1.88011 0.00170 -0.01184 0.02645 0.01471 1.89483 A49 1.88396 0.00011 -0.00137 -0.00470 -0.00494 1.87903 A50 1.97763 0.00220 0.01406 0.04145 0.05529 2.03292 D1 -0.99390 -0.00003 -0.00242 -0.01483 -0.01680 -1.01070 D2 -3.12537 0.00000 -0.00505 -0.01903 -0.02383 3.13399 D3 1.00408 0.00006 -0.00192 -0.01161 -0.01353 0.99055 D4 2.12607 0.00002 -0.00127 -0.01800 -0.01898 2.10709 D5 -0.00540 0.00004 -0.00391 -0.02219 -0.02601 -0.03141 D6 -2.15914 0.00010 -0.00077 -0.01478 -0.01571 -2.17485 D7 -0.00948 -0.00002 -0.00159 0.01540 0.01381 0.00433 D8 3.12650 -0.00011 0.00422 -0.02883 -0.02474 3.10175 D9 -3.12752 -0.00007 -0.00278 0.01876 0.01615 -3.11137 D10 0.00846 -0.00016 0.00303 -0.02547 -0.02241 -0.01395 D11 -3.06161 -0.00010 -0.00057 -0.02616 -0.02684 -3.08844 D12 0.97308 0.00016 0.00045 -0.01225 -0.01231 0.96076 D13 -1.02683 -0.00013 -0.00254 -0.02657 -0.02793 -1.05476 D14 -0.91085 -0.00015 0.00023 -0.02547 -0.02534 -0.93619 D15 3.12384 0.00011 0.00125 -0.01155 -0.01082 3.11302 D16 1.12393 -0.00018 -0.00175 -0.02588 -0.02643 1.09749 D17 1.20829 -0.00008 -0.00304 -0.03230 -0.03531 1.17298 D18 -1.04021 0.00018 -0.00201 -0.01839 -0.02078 -1.06099 D19 -3.04012 -0.00011 -0.00501 -0.03271 -0.03639 -3.07652 D20 -0.93939 -0.00032 0.00296 -0.00027 0.00277 -0.93661 D21 -3.08181 -0.00013 0.00302 0.00386 0.00695 -3.07486 D22 1.17219 -0.00017 0.00326 0.00246 0.00576 1.17795 D23 1.07516 -0.00009 0.00197 0.00123 0.00317 1.07834 D24 -1.06726 0.00010 0.00203 0.00536 0.00735 -1.05992 D25 -3.09645 0.00006 0.00227 0.00396 0.00616 -3.09029 D26 -3.10087 -0.00013 0.00344 0.00272 0.00625 -3.09461 D27 1.03989 0.00006 0.00350 0.00686 0.01043 1.05032 D28 -0.98929 0.00002 0.00374 0.00545 0.00924 -0.98005 D29 0.99520 -0.00011 0.00564 0.00016 0.00535 1.00055 D30 -2.14123 -0.00002 0.00024 0.04088 0.04085 -2.10038 D31 3.13613 -0.00013 0.00567 -0.00421 0.00126 3.13738 D32 -0.00030 -0.00005 0.00027 0.03651 0.03675 0.03645 D33 -0.99533 -0.00022 0.00353 -0.01094 -0.00742 -1.00275 D34 2.15143 -0.00014 -0.00187 0.02978 0.02808 2.17951 D35 -0.91370 -0.00011 -0.00548 -0.02433 -0.02953 -0.94323 D36 3.13349 0.00018 -0.00379 -0.00914 -0.01270 3.12079 D37 1.10468 -0.00002 -0.00707 -0.02319 -0.03111 1.07358 D38 -3.07077 -0.00014 -0.00399 -0.02023 -0.02395 -3.09472 D39 0.97642 0.00015 -0.00230 -0.00504 -0.00711 0.96931 D40 -1.05239 -0.00006 -0.00558 -0.01909 -0.02552 -1.07791 D41 1.09785 -0.00010 -0.00256 -0.01934 -0.02185 1.07600 D42 -1.13814 0.00019 -0.00088 -0.00415 -0.00501 -1.14315 D43 3.11624 -0.00002 -0.00416 -0.01821 -0.02342 3.09282 D44 3.10053 0.00005 -0.00189 -0.00285 -0.00476 3.09577 D45 -1.15330 0.00008 -0.00187 -0.00070 -0.00258 -1.15588 D46 0.95946 0.00026 -0.00181 -0.00164 -0.00349 0.95597 D47 1.07432 0.00001 0.00048 0.00014 0.00064 1.07496 D48 3.10367 0.00004 0.00050 0.00229 0.00283 3.10650 D49 -1.06675 0.00022 0.00056 0.00135 0.00192 -1.06483 D50 -1.02696 0.00004 -0.00205 -0.00449 -0.00656 -1.03351 D51 1.00240 0.00007 -0.00202 -0.00235 -0.00437 0.99803 D52 3.11516 0.00024 -0.00197 -0.00328 -0.00528 3.10988 D53 -0.04166 0.00008 0.00318 0.02736 0.03060 -0.01106 D54 2.16747 0.00000 0.00224 0.02132 0.02366 2.19113 D55 -2.10246 -0.00015 0.00742 0.02839 0.03541 -2.06705 D56 -2.27563 0.00027 0.00551 0.04268 0.04813 -2.22750 D57 -0.06650 0.00019 0.00458 0.03664 0.04119 -0.02531 D58 1.94675 0.00004 0.00976 0.04372 0.05294 1.99969 D59 1.98931 0.00062 0.00702 0.05135 0.05911 2.04842 D60 -2.08474 0.00055 0.00609 0.04531 0.05217 -2.03257 D61 -0.07149 0.00040 0.01127 0.05238 0.06392 -0.00757 D62 2.19113 -0.00028 -0.02094 -0.12225 -0.14393 2.04720 D63 -1.97857 -0.00023 -0.02263 -0.12450 -0.14715 -2.12573 D64 0.14054 -0.00054 -0.02222 -0.13194 -0.15485 -0.01431 D65 -2.08371 -0.00036 0.00631 0.04660 0.05396 -2.02975 D66 -0.02198 -0.00018 0.00331 0.04472 0.04877 0.02679 D67 2.09958 -0.00055 0.00491 0.03645 0.04176 2.14134 D68 -0.01499 -0.00001 -0.00107 0.00444 0.00341 -0.01158 D69 2.12231 -0.00015 -0.00099 -0.00021 -0.00118 2.12113 D70 -2.11429 -0.00016 -0.00167 -0.00020 -0.00182 -2.11611 D71 -2.15097 0.00015 -0.00142 0.00548 0.00408 -2.14689 D72 -0.01368 0.00001 -0.00134 0.00083 -0.00051 -0.01419 D73 2.03292 0.00000 -0.00202 0.00084 -0.00115 2.03176 D74 2.08556 0.00012 -0.00102 0.00392 0.00290 2.08846 D75 -2.06033 -0.00003 -0.00095 -0.00073 -0.00168 -2.06202 D76 -0.01374 -0.00004 -0.00162 -0.00072 -0.00233 -0.01607 D77 -0.15924 0.00054 0.02468 0.16612 0.19035 0.03111 D78 -2.21582 0.00063 0.03341 0.17550 0.20888 -2.00694 D79 1.89030 -0.00017 0.01936 0.15728 0.17596 2.06626 D80 0.11055 -0.00028 -0.01693 -0.13081 -0.14680 -0.03625 D81 2.19257 -0.00301 -0.01484 -0.19254 -0.20802 1.98454 D82 -1.94923 0.00071 -0.00566 -0.12978 -0.13447 -2.08370 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.424656 0.001800 NO RMS Displacement 0.058016 0.001200 NO Predicted change in Energy=-7.133294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206427 0.499667 0.000456 2 6 0 -0.694737 0.432952 0.092831 3 6 0 -1.671256 2.840405 -0.005622 4 6 0 -2.707183 1.735714 -0.046988 5 1 0 -2.766559 -0.418899 -0.043162 6 1 0 -3.746535 1.999557 -0.148154 7 6 0 -0.114652 1.180270 -1.138630 8 1 0 0.990641 1.132079 -1.176537 9 6 0 -0.689761 2.625675 -1.195566 10 1 0 0.084999 3.411277 -1.240728 11 1 0 -2.131003 3.846752 -0.051512 12 1 0 -0.321785 -0.608500 0.137645 13 6 0 -0.837066 2.663834 1.291582 14 1 0 -0.037138 3.420726 1.341623 15 1 0 -1.485955 2.843480 2.167580 16 6 0 -0.249161 1.236095 1.344059 17 1 0 0.851312 1.267430 1.406236 18 1 0 -0.593759 0.713830 2.254923 19 8 0 -0.564334 0.535541 -2.352679 20 8 0 -1.417718 2.711571 -2.438909 21 6 0 -1.372907 1.444195 -3.131850 22 1 0 -2.396509 1.022875 -3.162743 23 1 0 -0.882501 1.611199 -4.100675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515979 0.000000 3 C 2.401145 2.599829 0.000000 4 C 1.334474 2.401391 1.514991 0.000000 5 H 1.076761 2.244235 3.438628 2.155435 0.000000 6 H 2.154922 3.438866 2.243685 1.077079 2.611571 7 C 2.477148 1.552894 2.542198 2.867302 3.284815 8 H 3.465041 2.222740 3.372702 3.913332 4.219791 9 C 2.872396 2.543231 1.557372 2.486213 3.861420 10 H 3.907511 3.355113 2.221669 3.468257 4.922987 11 H 3.348339 3.706444 1.107343 2.188261 4.312747 12 H 2.190600 1.107124 3.706284 3.349560 2.458772 13 C 2.868061 2.536552 1.552349 2.480022 3.873980 14 H 3.877774 3.304347 2.195947 3.449151 4.910202 15 H 3.272456 3.277385 2.181090 2.760952 4.143723 16 C 2.485657 1.552144 2.533338 2.868188 3.316728 17 H 3.451877 2.193549 3.291040 3.872214 4.246582 18 H 2.780141 2.182597 3.285329 3.287796 3.359364 19 O 2.869669 2.451132 3.470785 3.368744 3.330860 20 O 3.386012 3.482027 2.449850 2.887266 4.166391 21 C 3.376126 3.446896 3.436817 3.373670 3.866960 22 H 3.211807 3.720591 3.714407 3.211323 3.456507 23 H 4.450568 4.359932 4.347705 4.447173 4.912676 6 7 8 9 10 6 H 0.000000 7 C 3.852642 0.000000 8 H 4.924523 1.106993 0.000000 9 C 3.291347 1.556659 2.248320 0.000000 10 H 4.226976 2.242247 2.453375 1.104292 0.000000 11 H 2.455894 3.515341 4.287166 2.208408 2.552359 12 H 4.314227 2.207143 2.545418 3.517491 4.268956 13 C 3.313474 2.937477 3.431967 2.491798 2.796689 14 H 4.242497 3.343248 3.554626 2.737763 2.585255 15 H 3.344407 3.946868 4.499505 3.462963 3.795636 16 C 3.878299 2.486957 2.810931 2.928268 3.394731 17 H 4.908395 2.723423 2.590068 3.314983 3.491380 18 H 4.167478 3.458803 3.802654 3.945914 4.467271 19 O 4.138801 1.446307 2.038900 2.392343 3.150860 20 O 3.343338 2.394491 3.144610 1.443330 2.045332 21 C 3.852918 2.371874 3.083346 2.368920 3.093742 22 H 3.444448 3.054288 3.928069 3.058062 3.944171 23 H 4.896522 3.090145 3.505538 3.083176 3.515058 11 12 13 14 15 11 H 0.000000 12 H 4.812309 0.000000 13 C 2.208499 3.507884 0.000000 14 H 2.550802 4.214884 1.102395 0.000000 15 H 2.519328 4.170382 1.104854 1.764791 0.000000 16 C 3.507774 2.205276 1.544935 2.194896 2.188957 17 H 4.203824 2.550411 2.194017 2.330279 2.919999 18 H 4.183057 2.511054 2.188547 2.910538 2.310638 19 O 4.325961 2.751249 4.229024 4.717000 5.158363 20 O 2.738079 4.343105 3.775711 4.086725 4.608883 21 C 3.979381 4.001001 4.619674 5.069804 5.482220 22 H 4.210052 4.225923 4.996560 5.621889 5.705792 23 H 4.790843 4.817138 5.494227 5.797209 6.416673 16 17 18 19 20 16 C 0.000000 17 H 1.102674 0.000000 18 H 1.105071 1.764929 0.000000 19 O 3.775710 4.082789 4.611144 0.000000 20 O 4.225328 4.692460 5.167391 2.338975 0.000000 21 C 4.619510 5.056938 5.491614 1.444489 1.445135 22 H 4.996782 5.611036 5.718087 2.061690 2.081745 23 H 5.494265 5.783628 6.425128 2.076959 2.063672 21 22 23 21 C 0.000000 22 H 1.107351 0.000000 23 H 1.098640 1.875649 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 0.608449 -0.681431 1.463148 2 6 0 0.747503 -1.301385 0.086735 3 6 0 0.739546 1.298320 0.110780 4 6 0 0.607483 0.652990 1.475077 5 1 0 0.499447 -1.328246 2.317058 6 1 0 0.485408 1.283187 2.339975 7 6 0 -0.424279 -0.776102 -0.786468 8 1 0 -0.427831 -1.225123 -1.798298 9 6 0 -0.426514 0.780550 -0.782319 10 1 0 -0.405773 1.228143 -1.791622 11 1 0 0.729780 2.404114 0.168519 12 1 0 0.751519 -2.407926 0.122448 13 6 0 2.053070 0.782338 -0.535908 14 1 0 2.168210 1.190651 -1.553404 15 1 0 2.915035 1.156527 0.045213 16 6 0 2.052181 -0.762429 -0.558624 17 1 0 2.152424 -1.139287 -1.590040 18 1 0 2.923266 -1.153605 -0.002409 19 8 0 -1.683905 -1.167604 -0.193280 20 8 0 -1.687370 1.171362 -0.198615 21 6 0 -2.442170 0.001235 0.188032 22 1 0 -2.528520 -0.013739 1.291909 23 1 0 -3.384379 0.010711 -0.376913 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440561 1.1583892 1.0444575 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 387.3373305107 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.017101 0.005073 0.003888 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.112072252630 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.003674830 -0.007560808 0.001326682 2 6 -0.000343624 -0.001029748 0.000088825 3 6 0.000075232 0.001296215 -0.000309849 4 6 -0.002778282 0.007598578 -0.001720185 5 1 -0.000358267 -0.000982734 0.000516943 6 1 -0.000911331 0.000505314 0.001013664 7 6 -0.000664701 0.000112703 -0.002174087 8 1 -0.000781276 -0.000088999 -0.000289385 9 6 -0.002307877 -0.002270247 0.002315615 10 1 -0.000475468 0.000739320 -0.001424280 11 1 0.000118922 -0.000076289 -0.001000636 12 1 -0.000145171 -0.000192283 -0.001208531 13 6 -0.000118137 -0.000322528 -0.000140904 14 1 0.000092790 0.000101442 -0.000058681 15 1 0.000050430 -0.000002167 -0.000020315 16 6 -0.000169014 0.000205309 0.000676298 17 1 0.000166704 -0.000026418 0.000090269 18 1 -0.000022822 0.000018143 -0.000255261 19 8 0.001600868 0.004223246 -0.003018222 20 8 0.003168386 -0.002889611 -0.003030952 21 6 -0.002900302 -0.001210342 0.008650164 22 1 0.002985340 0.002673495 -0.000777237 23 1 0.000042770 -0.000821591 0.000750066 ------------------------------------------------------------------- Cartesian Forces: Max 0.008650164 RMS 0.002202893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008119803 RMS 0.001102836 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.55D-04 DEPred=-7.13D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 4.0363D+00 1.6866D+00 Trust test= 9.18D-01 RLast= 5.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00419 0.00448 0.00675 0.01060 Eigenvalues --- 0.01735 0.02089 0.02892 0.03069 0.03621 Eigenvalues --- 0.04057 0.04476 0.04665 0.04857 0.05043 Eigenvalues --- 0.05060 0.05157 0.05694 0.06701 0.07264 Eigenvalues --- 0.07582 0.07712 0.07913 0.07972 0.08075 Eigenvalues --- 0.08629 0.08660 0.09067 0.09714 0.10288 Eigenvalues --- 0.10699 0.12289 0.12456 0.15945 0.16000 Eigenvalues --- 0.16556 0.18675 0.21072 0.25585 0.25762 Eigenvalues --- 0.27017 0.27213 0.27615 0.28292 0.29184 Eigenvalues --- 0.29825 0.29964 0.30704 0.31428 0.31456 Eigenvalues --- 0.31470 0.31491 0.31578 0.31582 0.31582 Eigenvalues --- 0.31587 0.31616 0.31749 0.32429 0.34771 Eigenvalues --- 0.37021 0.43125 0.54243 RFO step: Lambda=-1.13906416D-03 EMin= 1.20526386D-03 Quartic linear search produced a step of -0.05893. Iteration 1 RMS(Cart)= 0.04382469 RMS(Int)= 0.00221043 Iteration 2 RMS(Cart)= 0.00271357 RMS(Int)= 0.00068292 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00068292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86478 -0.00042 0.00001 -0.00159 -0.00165 2.86313 R2 2.52179 0.00812 0.00059 0.01230 0.01275 2.53454 R3 2.03478 0.00100 0.00007 0.00026 0.00033 2.03512 R4 2.93454 0.00089 0.00022 -0.00017 -0.00002 2.93452 R5 2.09216 0.00008 -0.00003 -0.00032 -0.00035 2.09181 R6 2.93313 0.00068 0.00015 0.00159 0.00185 2.93498 R7 2.86292 0.00004 -0.00008 0.00060 0.00047 2.86339 R8 2.94301 -0.00058 -0.00031 -0.00053 -0.00092 2.94208 R9 2.09257 -0.00008 -0.00002 -0.00094 -0.00096 2.09161 R10 2.93351 0.00021 0.00040 -0.00157 -0.00103 2.93248 R11 2.03539 0.00091 0.00006 0.00009 0.00016 2.03554 R12 2.09191 -0.00077 -0.00029 -0.00064 -0.00094 2.09098 R13 2.94166 -0.00009 -0.00028 -0.00128 -0.00161 2.94005 R14 2.73312 -0.00266 0.00053 -0.01025 -0.00990 2.72322 R15 2.08681 0.00025 0.00031 -0.00275 -0.00244 2.08437 R16 2.72750 -0.00220 0.00021 -0.01038 -0.00991 2.71759 R17 2.08322 0.00013 0.00001 -0.00025 -0.00024 2.08299 R18 2.08787 -0.00005 -0.00005 -0.00017 -0.00021 2.08766 R19 2.91950 0.00077 0.00006 0.00324 0.00366 2.92316 R20 2.08375 0.00017 -0.00003 0.00034 0.00030 2.08405 R21 2.08828 -0.00021 -0.00002 -0.00077 -0.00079 2.08749 R22 2.72969 -0.00452 -0.00168 0.00581 0.00384 2.73353 R23 2.73091 -0.00491 -0.00063 -0.00869 -0.00931 2.72160 R24 2.09259 -0.00376 -0.00110 0.00507 0.00397 2.09656 R25 2.07613 -0.00077 0.00059 -0.00544 -0.00484 2.07128 A1 2.00106 -0.00083 0.00000 -0.00080 -0.00070 2.00037 A2 2.07562 0.00018 -0.00007 -0.00104 -0.00121 2.07442 A3 2.20622 0.00064 0.00007 0.00215 0.00212 2.20834 A4 1.87863 0.00103 0.00020 0.00723 0.00758 1.88621 A5 1.96035 -0.00061 0.00006 -0.00155 -0.00162 1.95873 A6 1.88873 -0.00013 -0.00050 -0.00302 -0.00354 1.88520 A7 1.93795 0.00009 -0.00047 -0.00077 -0.00119 1.93675 A8 1.85774 -0.00125 -0.00004 -0.00467 -0.00496 1.85278 A9 1.93629 0.00083 0.00073 0.00268 0.00360 1.93989 A10 1.88550 0.00087 0.00078 -0.00269 -0.00175 1.88375 A11 1.95805 -0.00047 -0.00004 0.00193 0.00174 1.95979 A12 1.88318 -0.00010 -0.00035 -0.00083 -0.00117 1.88200 A13 1.93403 0.00007 -0.00021 -0.00261 -0.00277 1.93126 A14 1.85890 -0.00116 -0.00082 0.00198 0.00087 1.85978 A15 1.94025 0.00076 0.00062 0.00213 0.00295 1.94320 A16 2.00186 -0.00081 0.00007 -0.00127 -0.00117 2.00069 A17 2.20475 0.00066 0.00001 0.00315 0.00297 2.20772 A18 2.07576 0.00016 -0.00004 -0.00082 -0.00105 2.07471 A19 1.95971 -0.00008 0.00054 -0.00203 -0.00170 1.95801 A20 1.91542 0.00024 0.00012 0.00048 0.00059 1.91602 A21 1.91239 0.00039 -0.00140 0.01351 0.01312 1.92552 A22 1.99112 -0.00013 0.00025 -0.00316 -0.00255 1.98857 A23 1.83619 -0.00022 0.00052 -0.00932 -0.00857 1.82762 A24 1.84247 -0.00022 -0.00017 0.00135 -0.00028 1.84220 A25 1.91019 0.00109 0.00023 0.00251 0.00280 1.91299 A26 1.95554 -0.00027 -0.00029 0.00625 0.00578 1.96132 A27 1.90936 0.00069 0.00020 0.00303 0.00388 1.91324 A28 1.98543 -0.00016 0.00078 -0.00506 -0.00409 1.98134 A29 1.84741 -0.00075 -0.00013 -0.00108 -0.00234 1.84508 A30 1.85072 -0.00064 -0.00084 -0.00606 -0.00655 1.84417 A31 1.92812 -0.00018 -0.00004 -0.00057 -0.00060 1.92752 A32 1.90546 -0.00017 -0.00004 0.00018 0.00014 1.90560 A33 1.91558 0.00055 0.00012 0.00143 0.00151 1.91709 A34 1.85307 0.00009 -0.00007 0.00012 0.00005 1.85311 A35 1.93567 -0.00048 0.00002 -0.00111 -0.00104 1.93464 A36 1.92498 0.00017 0.00000 -0.00008 -0.00011 1.92486 A37 1.91938 0.00040 0.00006 -0.00024 -0.00025 1.91913 A38 1.92480 -0.00007 0.00013 -0.00075 -0.00061 1.92420 A39 1.90752 -0.00023 -0.00026 0.00148 0.00125 1.90877 A40 1.93417 -0.00050 0.00009 -0.00123 -0.00106 1.93311 A41 1.92420 0.00032 -0.00004 0.00096 0.00088 1.92508 A42 1.85268 0.00007 0.00001 -0.00017 -0.00018 1.85250 A43 1.92454 -0.00082 -0.00065 -0.00485 -0.01054 1.91401 A44 1.92328 -0.00057 -0.00058 0.00054 -0.00417 1.91911 A45 1.88639 0.00230 0.00079 -0.00260 -0.00572 1.88067 A46 1.86831 0.00170 0.00308 0.01512 0.01911 1.88742 A47 1.89803 -0.00207 0.00012 -0.02461 -0.02369 1.87434 A48 1.89483 -0.00078 -0.00087 -0.00930 -0.00935 1.88547 A49 1.87903 -0.00056 0.00029 -0.00416 -0.00304 1.87599 A50 2.03292 -0.00034 -0.00326 0.02403 0.02080 2.05372 D1 -1.01070 0.00119 0.00099 0.00759 0.00884 -1.00186 D2 3.13399 0.00074 0.00140 0.00456 0.00614 3.14013 D3 0.99055 0.00019 0.00080 0.00431 0.00512 0.99567 D4 2.10709 0.00092 0.00112 0.02059 0.02186 2.12895 D5 -0.03141 0.00048 0.00153 0.01756 0.01916 -0.01225 D6 -2.17485 -0.00008 0.00093 0.01731 0.01814 -2.15671 D7 0.00433 -0.00023 -0.00081 -0.00339 -0.00420 0.00013 D8 3.10175 -0.00005 0.00146 0.02546 0.02686 3.12861 D9 -3.11137 0.00008 -0.00095 -0.01747 -0.01834 -3.12970 D10 -0.01395 0.00025 0.00132 0.01138 0.01272 -0.00123 D11 -3.08844 -0.00005 0.00158 -0.01906 -0.01746 -3.10590 D12 0.96076 -0.00002 0.00073 -0.01368 -0.01323 0.94753 D13 -1.05476 -0.00012 0.00165 -0.02323 -0.02077 -1.07553 D14 -0.93619 -0.00006 0.00149 -0.01664 -0.01515 -0.95134 D15 3.11302 -0.00003 0.00064 -0.01125 -0.01092 3.10210 D16 1.09749 -0.00012 0.00156 -0.02081 -0.01845 1.07904 D17 1.17298 0.00022 0.00208 -0.01674 -0.01454 1.15844 D18 -1.06099 0.00026 0.00122 -0.01135 -0.01032 -1.07131 D19 -3.07652 0.00016 0.00214 -0.02090 -0.01785 -3.09437 D20 -0.93661 -0.00089 -0.00016 -0.00471 -0.00481 -0.94142 D21 -3.07486 -0.00048 -0.00041 -0.00250 -0.00291 -3.07777 D22 1.17795 -0.00039 -0.00034 -0.00273 -0.00308 1.17487 D23 1.07834 -0.00039 -0.00019 -0.00016 -0.00023 1.07810 D24 -1.05992 0.00002 -0.00043 0.00206 0.00167 -1.05825 D25 -3.09029 0.00011 -0.00036 0.00183 0.00150 -3.08879 D26 -3.09461 -0.00057 -0.00037 -0.00246 -0.00272 -3.09733 D27 1.05032 -0.00016 -0.00061 -0.00025 -0.00081 1.04951 D28 -0.98005 -0.00007 -0.00054 -0.00048 -0.00098 -0.98103 D29 1.00055 -0.00084 -0.00032 0.00199 0.00142 1.00197 D30 -2.10038 -0.00102 -0.00241 -0.02467 -0.02720 -2.12758 D31 3.13738 -0.00046 -0.00007 -0.00190 -0.00214 3.13524 D32 0.03645 -0.00064 -0.00217 -0.02856 -0.03077 0.00569 D33 -1.00275 0.00012 0.00044 0.00146 0.00188 -1.00086 D34 2.17951 -0.00006 -0.00165 -0.02521 -0.02674 2.15277 D35 -0.94323 0.00007 0.00174 -0.01139 -0.00946 -0.95269 D36 3.12079 -0.00036 0.00075 -0.01137 -0.01062 3.11017 D37 1.07358 0.00016 0.00183 -0.00959 -0.00851 1.06507 D38 -3.09472 0.00004 0.00141 -0.01033 -0.00870 -3.10342 D39 0.96931 -0.00040 0.00042 -0.01031 -0.00986 0.95945 D40 -1.07791 0.00013 0.00150 -0.00853 -0.00775 -1.08565 D41 1.07600 -0.00020 0.00129 -0.01265 -0.01123 1.06478 D42 -1.14315 -0.00064 0.00030 -0.01264 -0.01239 -1.15554 D43 3.09282 -0.00012 0.00138 -0.01085 -0.01028 3.08254 D44 3.09577 0.00035 0.00028 -0.00105 -0.00076 3.09501 D45 -1.15588 0.00026 0.00015 -0.00113 -0.00096 -1.15684 D46 0.95597 0.00070 0.00021 -0.00023 -0.00007 0.95590 D47 1.07496 -0.00003 -0.00004 0.00147 0.00140 1.07637 D48 3.10650 -0.00012 -0.00017 0.00139 0.00120 3.10770 D49 -1.06483 0.00032 -0.00011 0.00229 0.00209 -1.06274 D50 -1.03351 0.00018 0.00039 0.00217 0.00252 -1.03099 D51 0.99803 0.00009 0.00026 0.00209 0.00232 1.00035 D52 3.10988 0.00053 0.00031 0.00299 0.00321 3.11309 D53 -0.01106 0.00002 -0.00180 0.01662 0.01486 0.00380 D54 2.19113 0.00041 -0.00139 0.02311 0.02169 2.21283 D55 -2.06705 -0.00092 -0.00209 0.01238 0.01017 -2.05688 D56 -2.22750 0.00002 -0.00284 0.02144 0.01866 -2.20884 D57 -0.02531 0.00041 -0.00243 0.02793 0.02549 0.00018 D58 1.99969 -0.00092 -0.00312 0.01720 0.01396 2.01366 D59 2.04842 0.00048 -0.00348 0.03351 0.03049 2.07891 D60 -2.03257 0.00088 -0.00307 0.04000 0.03732 -1.99526 D61 -0.00757 -0.00046 -0.00377 0.02927 0.02579 0.01822 D62 2.04720 -0.00012 0.00848 -0.12503 -0.11636 1.93084 D63 -2.12573 -0.00013 0.00867 -0.12566 -0.11644 -2.24217 D64 -0.01431 -0.00048 0.00912 -0.13317 -0.12363 -0.13793 D65 -2.02975 0.00003 -0.00318 0.08096 0.07791 -1.95184 D66 0.02679 0.00124 -0.00287 0.08485 0.08189 0.10868 D67 2.14134 0.00036 -0.00246 0.07537 0.07273 2.21407 D68 -0.01158 -0.00001 -0.00020 0.00237 0.00218 -0.00940 D69 2.12113 -0.00016 0.00007 0.00043 0.00054 2.12167 D70 -2.11611 -0.00019 0.00011 0.00006 0.00021 -2.11590 D71 -2.14689 0.00017 -0.00024 0.00286 0.00260 -2.14429 D72 -0.01419 0.00001 0.00003 0.00093 0.00096 -0.01323 D73 2.03176 -0.00001 0.00007 0.00056 0.00063 2.03240 D74 2.08846 0.00024 -0.00017 0.00345 0.00325 2.09171 D75 -2.06202 0.00009 0.00010 0.00151 0.00161 -2.06041 D76 -0.01607 0.00006 0.00014 0.00114 0.00128 -0.01479 D77 0.03111 0.00131 -0.01122 0.18877 0.17725 0.20836 D78 -2.00694 0.00016 -0.01231 0.19309 0.18121 -1.82573 D79 2.06626 0.00079 -0.01037 0.16926 0.15839 2.22465 D80 -0.03625 -0.00164 0.00865 -0.16875 -0.16006 -0.19631 D81 1.98454 0.00119 0.01226 -0.15719 -0.14550 1.83905 D82 -2.08370 -0.00011 0.00792 -0.13620 -0.12783 -2.21152 Item Value Threshold Converged? Maximum Force 0.008120 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.357354 0.001800 NO RMS Displacement 0.044089 0.001200 NO Predicted change in Energy=-7.011894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199808 0.501665 -0.037572 2 6 0 -0.690184 0.433909 0.071907 3 6 0 -1.663596 2.847084 -0.020432 4 6 0 -2.701193 1.744739 -0.085041 5 1 0 -2.759613 -0.417374 -0.079777 6 1 0 -3.740558 2.013325 -0.173706 7 6 0 -0.084759 1.195575 -1.138372 8 1 0 1.021061 1.157519 -1.145247 9 6 0 -0.667141 2.637031 -1.198075 10 1 0 0.105858 3.422775 -1.239255 11 1 0 -2.118382 3.855001 -0.068917 12 1 0 -0.319453 -0.608418 0.109633 13 6 0 -0.849451 2.657287 1.286945 14 1 0 -0.048219 3.411265 1.354334 15 1 0 -1.510351 2.832116 2.154757 16 6 0 -0.264398 1.226235 1.338050 17 1 0 0.835143 1.256081 1.417802 18 1 0 -0.623397 0.697405 2.239002 19 8 0 -0.480318 0.567629 -2.373643 20 8 0 -1.372702 2.720591 -2.448392 21 6 0 -1.398875 1.429141 -3.085315 22 1 0 -2.420770 1.011837 -2.973639 23 1 0 -1.008888 1.555306 -4.101866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515105 0.000000 3 C 2.405994 2.603742 0.000000 4 C 1.341221 2.405632 1.515238 0.000000 5 H 1.076938 2.242817 3.444047 2.162908 0.000000 6 H 2.162766 3.443786 2.243306 1.077163 2.622855 7 C 2.483284 1.552883 2.543619 2.873467 3.298040 8 H 3.468586 2.221133 3.365594 3.914593 4.231904 9 C 2.873260 2.543056 1.556883 2.484431 3.867611 10 H 3.910629 3.359486 2.224391 3.468076 4.929711 11 H 3.354471 3.709913 1.106832 2.189323 4.320241 12 H 2.188536 1.106937 3.710004 3.353794 2.454945 13 C 2.867842 2.538719 1.551802 2.478717 3.869133 14 H 3.877178 3.304752 2.194931 3.447808 4.905793 15 H 3.273020 3.280600 2.180632 2.759926 4.136784 16 C 2.482569 1.553124 2.535819 2.869147 3.307231 17 H 3.449375 2.194089 3.292948 3.873371 4.238569 18 H 2.776001 2.184078 3.287579 3.288666 3.344083 19 O 2.901418 2.458178 3.483341 3.399349 3.380420 20 O 3.379318 3.470829 2.448593 2.881424 4.169014 21 C 3.284881 3.385377 3.387351 3.285922 3.780805 22 H 2.988242 3.550250 3.558494 2.993290 3.245289 23 H 4.364280 4.333530 4.330755 4.362874 4.809751 6 7 8 9 10 6 H 0.000000 7 C 3.868354 0.000000 8 H 4.934502 1.106496 0.000000 9 C 3.299126 1.555805 2.245390 0.000000 10 H 4.232831 2.237618 2.444958 1.103003 0.000000 11 H 2.456463 3.514527 4.276798 2.205572 2.550246 12 H 4.319465 2.206125 2.547594 3.516238 4.272108 13 C 3.302528 2.933175 3.415212 2.491780 2.807182 14 H 4.233499 3.335296 3.531379 2.738119 2.598187 15 H 3.326558 3.944018 4.483564 3.462737 3.805303 16 C 3.871512 2.483118 2.797122 2.929928 3.406520 17 H 4.903403 2.717334 2.571673 3.317634 3.505193 18 H 4.155659 3.456148 3.790658 3.946842 4.478585 19 O 4.190337 1.441068 2.027576 2.387319 3.127667 20 O 3.358744 2.387598 3.141892 1.438086 2.034998 21 C 3.781827 2.360518 3.113476 2.357140 3.105920 22 H 3.253374 2.976393 3.900057 2.978103 3.899303 23 H 4.806479 3.125016 3.608397 3.117519 3.595086 11 12 13 14 15 11 H 0.000000 12 H 4.815614 0.000000 13 C 2.209766 3.511665 0.000000 14 H 2.551101 4.216717 1.102268 0.000000 15 H 2.522047 4.175888 1.104741 1.764630 0.000000 16 C 3.511014 2.208617 1.546870 2.195758 2.190494 17 H 4.205714 2.553576 2.195076 2.330060 2.920331 18 H 4.187109 2.516301 2.190582 2.911787 2.313174 19 O 4.336108 2.752385 4.231174 4.708587 5.166747 20 O 2.739494 4.328409 3.772339 4.085586 4.606557 21 C 3.937150 3.940113 4.574589 5.046145 5.425783 22 H 4.075836 4.067841 4.830024 5.487951 5.517493 23 H 4.773286 4.784741 5.502642 5.842738 6.405236 16 17 18 19 20 16 C 0.000000 17 H 1.102834 0.000000 18 H 1.104652 1.764604 0.000000 19 O 3.775851 4.071788 4.616688 0.000000 20 O 4.218837 4.686879 5.160078 2.331777 0.000000 21 C 4.571036 5.029797 5.430024 1.446523 1.440208 22 H 4.825616 5.472238 5.522776 2.079103 2.072238 23 H 5.500477 5.827240 6.410243 2.059526 2.055292 21 22 23 21 C 0.000000 22 H 1.109452 0.000000 23 H 1.096076 1.887237 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 0.586110 -0.653449 1.476734 2 6 0 0.730148 -1.301447 0.114789 3 6 0 0.736942 1.302095 0.083211 4 6 0 0.589708 0.687668 1.460436 5 1 0 0.482727 -1.283706 2.343846 6 1 0 0.488640 1.338955 2.312428 7 6 0 -0.423812 -0.786843 -0.787987 8 1 0 -0.404638 -1.247566 -1.793821 9 6 0 -0.424317 0.768856 -0.806182 10 1 0 -0.405614 1.197225 -1.822434 11 1 0 0.728659 2.408466 0.114077 12 1 0 0.723801 -2.406770 0.174200 13 6 0 2.053066 0.764436 -0.538746 14 1 0 2.179249 1.148564 -1.564182 15 1 0 2.911690 1.147595 0.041262 16 6 0 2.045588 -0.782374 -0.527375 17 1 0 2.154568 -1.181321 -1.549729 18 1 0 2.908892 -1.165574 0.045443 19 8 0 -1.699245 -1.167141 -0.235427 20 8 0 -1.686169 1.164592 -0.241191 21 6 0 -2.388870 0.007747 0.250866 22 1 0 -2.324618 0.012327 1.358446 23 1 0 -3.387427 0.012057 -0.201073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0352157 1.1681351 1.0546730 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 387.8408596629 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008807 0.000357 0.001499 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.113039538084 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 0.000448255 0.000365948 0.000964751 2 6 -0.000424633 -0.000129621 0.000748156 3 6 0.000245956 0.000024816 -0.000644450 4 6 0.000307728 0.000099147 0.000702164 5 1 -0.000506535 -0.000323264 0.000130236 6 1 -0.000492054 -0.000088970 0.000161045 7 6 0.000331839 -0.000850056 0.000346862 8 1 -0.000104283 -0.000364778 -0.000192333 9 6 -0.001412607 -0.001233477 0.004658667 10 1 -0.000080930 0.001697197 -0.000867906 11 1 -0.000081211 0.000057972 -0.000683546 12 1 0.000062627 -0.000141905 -0.000962647 13 6 0.000182572 -0.001090552 0.000173207 14 1 0.000165538 0.000109448 -0.000054021 15 1 0.000089666 -0.000082255 0.000031037 16 6 -0.000446613 0.000741501 0.000467826 17 1 0.000053878 -0.000018033 0.000105423 18 1 -0.000129600 0.000069837 -0.000223719 19 8 -0.000809116 0.003692040 -0.004431448 20 8 0.002453488 0.000471108 -0.004555760 21 6 -0.003083182 -0.003723268 0.007433018 22 1 0.004206329 0.001402314 -0.002283092 23 1 -0.000977110 -0.000685146 -0.001023470 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433018 RMS 0.001721223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631642 RMS 0.000712237 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -9.67D-04 DEPred=-7.01D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 4.0363D+00 1.4350D+00 Trust test= 1.38D+00 RLast= 4.78D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00425 0.00448 0.00686 0.01068 Eigenvalues --- 0.01597 0.02083 0.02856 0.03088 0.03640 Eigenvalues --- 0.04037 0.04483 0.04666 0.04863 0.04925 Eigenvalues --- 0.05053 0.05142 0.05557 0.06710 0.07127 Eigenvalues --- 0.07505 0.07714 0.07946 0.07970 0.07973 Eigenvalues --- 0.08619 0.08937 0.09150 0.09768 0.10170 Eigenvalues --- 0.10587 0.12245 0.12312 0.15989 0.16002 Eigenvalues --- 0.16551 0.18620 0.21431 0.25692 0.25945 Eigenvalues --- 0.27101 0.27205 0.27602 0.28808 0.29443 Eigenvalues --- 0.29795 0.29913 0.31072 0.31367 0.31420 Eigenvalues --- 0.31463 0.31492 0.31576 0.31581 0.31582 Eigenvalues --- 0.31582 0.31600 0.31747 0.33572 0.36031 Eigenvalues --- 0.40123 0.41072 0.63827 RFO step: Lambda=-9.35000779D-04 EMin= 7.20944126D-04 Quartic linear search produced a step of 0.73590. Iteration 1 RMS(Cart)= 0.05241774 RMS(Int)= 0.00787911 Iteration 2 RMS(Cart)= 0.01016678 RMS(Int)= 0.00223729 Iteration 3 RMS(Cart)= 0.00011663 RMS(Int)= 0.00223524 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00223524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86313 -0.00002 -0.00122 -0.00156 -0.00299 2.86014 R2 2.53454 -0.00003 0.00938 -0.00305 0.00589 2.54043 R3 2.03512 0.00053 0.00025 0.00152 0.00177 2.03689 R4 2.93452 0.00100 -0.00002 0.00359 0.00335 2.93787 R5 2.09181 0.00012 -0.00026 0.00027 0.00001 2.09181 R6 2.93498 0.00024 0.00136 0.00189 0.00360 2.93858 R7 2.86339 0.00006 0.00034 -0.00062 -0.00044 2.86294 R8 2.94208 -0.00011 -0.00068 -0.00204 -0.00295 2.93913 R9 2.09161 0.00012 -0.00071 0.00017 -0.00055 2.09106 R10 2.93248 0.00033 -0.00076 0.00208 0.00174 2.93422 R11 2.03554 0.00044 0.00012 0.00112 0.00124 2.03678 R12 2.09098 -0.00009 -0.00069 -0.00021 -0.00090 2.09007 R13 2.94005 0.00057 -0.00119 0.00159 0.00035 2.94040 R14 2.72322 0.00092 -0.00728 0.00370 -0.00369 2.71953 R15 2.08437 0.00118 -0.00179 0.00435 0.00256 2.08693 R16 2.71759 0.00225 -0.00729 0.00972 0.00287 2.72046 R17 2.08299 0.00019 -0.00018 0.00067 0.00050 2.08348 R18 2.08766 -0.00004 -0.00016 -0.00030 -0.00045 2.08721 R19 2.92316 -0.00067 0.00269 -0.00031 0.00350 2.92666 R20 2.08405 0.00006 0.00022 0.00025 0.00047 2.08452 R21 2.08749 -0.00017 -0.00058 -0.00097 -0.00155 2.08594 R22 2.73353 -0.00404 0.00283 -0.00793 -0.00583 2.72770 R23 2.72160 -0.00052 -0.00685 -0.00243 -0.00955 2.71205 R24 2.09656 -0.00463 0.00292 -0.01030 -0.00738 2.08918 R25 2.07128 0.00052 -0.00357 0.00108 -0.00248 2.06880 A1 2.00037 0.00004 -0.00051 0.00117 0.00090 2.00127 A2 2.07442 0.00024 -0.00089 0.00208 0.00086 2.07527 A3 2.20834 -0.00028 0.00156 -0.00306 -0.00183 2.20651 A4 1.88621 0.00083 0.00558 0.01023 0.01630 1.90251 A5 1.95873 -0.00006 -0.00119 -0.00087 -0.00244 1.95629 A6 1.88520 -0.00060 -0.00260 -0.00961 -0.01222 1.87298 A7 1.93675 -0.00037 -0.00088 -0.00775 -0.00849 1.92827 A8 1.85278 -0.00031 -0.00365 -0.00109 -0.00549 1.84729 A9 1.93989 0.00050 0.00265 0.00907 0.01232 1.95221 A10 1.88375 0.00094 -0.00129 0.01135 0.01056 1.89431 A11 1.95979 -0.00012 0.00128 0.00016 0.00102 1.96080 A12 1.88200 -0.00068 -0.00086 -0.00821 -0.00905 1.87295 A13 1.93126 -0.00035 -0.00204 -0.00518 -0.00706 1.92420 A14 1.85978 -0.00033 0.00064 -0.00558 -0.00577 1.85401 A15 1.94320 0.00053 0.00217 0.00726 0.01002 1.95322 A16 2.00069 0.00004 -0.00086 0.00102 0.00028 2.00097 A17 2.20772 -0.00024 0.00218 -0.00257 -0.00091 2.20680 A18 2.07471 0.00019 -0.00078 0.00173 0.00042 2.07513 A19 1.95801 -0.00022 -0.00125 -0.00092 -0.00297 1.95504 A20 1.91602 -0.00035 0.00044 -0.00203 -0.00158 1.91443 A21 1.92552 0.00114 0.00966 0.01107 0.02365 1.94917 A22 1.98857 0.00045 -0.00187 0.00154 0.00087 1.98943 A23 1.82762 -0.00040 -0.00631 -0.00536 -0.01075 1.81687 A24 1.84220 -0.00058 -0.00020 -0.00394 -0.00855 1.83364 A25 1.91299 0.00012 0.00206 0.00191 0.00411 1.91710 A26 1.96132 -0.00043 0.00425 -0.00222 0.00129 1.96260 A27 1.91324 0.00144 0.00285 0.01881 0.02419 1.93743 A28 1.98134 0.00068 -0.00301 0.00731 0.00518 1.98652 A29 1.84508 -0.00106 -0.00172 -0.00693 -0.01279 1.83229 A30 1.84417 -0.00075 -0.00482 -0.01903 -0.02279 1.82138 A31 1.92752 -0.00005 -0.00044 -0.00041 -0.00079 1.92673 A32 1.90560 0.00000 0.00010 0.00095 0.00109 1.90669 A33 1.91709 0.00018 0.00111 0.00101 0.00197 1.91906 A34 1.85311 0.00005 0.00003 0.00055 0.00056 1.85367 A35 1.93464 -0.00005 -0.00076 -0.00067 -0.00120 1.93344 A36 1.92486 -0.00013 -0.00008 -0.00144 -0.00167 1.92319 A37 1.91913 0.00007 -0.00018 -0.00074 -0.00114 1.91799 A38 1.92420 0.00002 -0.00045 0.00141 0.00101 1.92520 A39 1.90877 -0.00009 0.00092 -0.00118 -0.00016 1.90861 A40 1.93311 -0.00009 -0.00078 0.00056 0.00007 1.93318 A41 1.92508 0.00004 0.00065 -0.00087 -0.00038 1.92469 A42 1.85250 0.00004 -0.00013 0.00084 0.00068 1.85318 A43 1.91401 0.00105 -0.00775 -0.00394 -0.02707 1.88693 A44 1.91911 -0.00015 -0.00307 -0.00626 -0.02370 1.89541 A45 1.88067 0.00051 -0.00421 -0.00952 -0.02674 1.85393 A46 1.88742 0.00071 0.01406 0.01755 0.03415 1.92157 A47 1.87434 -0.00047 -0.01743 -0.00602 -0.02041 1.85393 A48 1.88547 0.00105 -0.00688 0.01914 0.01474 1.90021 A49 1.87599 0.00000 -0.00224 -0.00070 -0.00008 1.87590 A50 2.05372 -0.00165 0.01531 -0.02060 -0.00531 2.04842 D1 -1.00186 0.00057 0.00650 0.00952 0.01685 -0.98501 D2 3.14013 0.00049 0.00452 0.01274 0.01781 -3.12525 D3 0.99567 0.00032 0.00377 0.00856 0.01235 1.00802 D4 2.12895 0.00033 0.01609 0.02720 0.04380 2.17275 D5 -0.01225 0.00025 0.01410 0.03043 0.04476 0.03251 D6 -2.15671 0.00008 0.01335 0.02624 0.03930 -2.11741 D7 0.00013 0.00003 -0.00309 -0.00237 -0.00546 -0.00533 D8 3.12861 -0.00020 0.01977 0.01446 0.03387 -3.12070 D9 -3.12970 0.00028 -0.01349 -0.02169 -0.03480 3.11868 D10 -0.00123 0.00005 0.00936 -0.00486 0.00453 0.00331 D11 -3.10590 -0.00038 -0.01285 -0.00523 -0.01796 -3.12386 D12 0.94753 -0.00052 -0.00974 -0.00494 -0.01557 0.93196 D13 -1.07553 -0.00028 -0.01528 -0.00538 -0.01804 -1.09357 D14 -0.95134 -0.00012 -0.01115 -0.00440 -0.01553 -0.96687 D15 3.10210 -0.00027 -0.00804 -0.00411 -0.01315 3.08895 D16 1.07904 -0.00002 -0.01358 -0.00456 -0.01562 1.06342 D17 1.15844 0.00008 -0.01070 0.00153 -0.00880 1.14964 D18 -1.07131 -0.00007 -0.00759 0.00181 -0.00641 -1.07772 D19 -3.09437 0.00018 -0.01314 0.00137 -0.00888 -3.10325 D20 -0.94142 -0.00033 -0.00354 -0.00731 -0.01064 -0.95206 D21 -3.07777 -0.00029 -0.00214 -0.00846 -0.01063 -3.08841 D22 1.17487 -0.00030 -0.00227 -0.00960 -0.01193 1.16294 D23 1.07810 0.00018 -0.00017 -0.00062 -0.00037 1.07773 D24 -1.05825 0.00023 0.00123 -0.00178 -0.00037 -1.05862 D25 -3.08879 0.00022 0.00110 -0.00292 -0.00167 -3.09046 D26 -3.09733 -0.00017 -0.00200 -0.00556 -0.00716 -3.10448 D27 1.04951 -0.00013 -0.00060 -0.00671 -0.00715 1.04236 D28 -0.98103 -0.00014 -0.00072 -0.00785 -0.00845 -0.98949 D29 1.00197 -0.00051 0.00105 -0.00801 -0.00778 0.99419 D30 -2.12758 -0.00030 -0.02002 -0.02343 -0.04391 -2.17150 D31 3.13524 -0.00038 -0.00158 -0.00661 -0.00871 3.12653 D32 0.00569 -0.00017 -0.02264 -0.02202 -0.04484 -0.03915 D33 -1.00086 -0.00026 0.00139 -0.00308 -0.00174 -1.00260 D34 2.15277 -0.00005 -0.01968 -0.01850 -0.03787 2.11490 D35 -0.95269 0.00062 -0.00696 0.01219 0.00597 -0.94672 D36 3.11017 -0.00004 -0.00782 0.00271 -0.00516 3.10502 D37 1.06507 0.00023 -0.00626 0.01558 0.00679 1.07186 D38 -3.10342 0.00036 -0.00640 0.00776 0.00222 -3.10120 D39 0.95945 -0.00030 -0.00726 -0.00172 -0.00891 0.95054 D40 -1.08565 -0.00003 -0.00570 0.01114 0.00304 -1.08262 D41 1.06478 0.00013 -0.00826 0.00539 -0.00233 1.06245 D42 -1.15554 -0.00054 -0.00912 -0.00409 -0.01346 -1.16900 D43 3.08254 -0.00027 -0.00756 0.00878 -0.00151 3.08103 D44 3.09501 0.00028 -0.00056 0.00145 0.00094 3.09595 D45 -1.15684 0.00031 -0.00071 0.00243 0.00180 -1.15504 D46 0.95590 0.00027 -0.00005 0.00188 0.00166 0.95756 D47 1.07637 -0.00031 0.00103 -0.00492 -0.00404 1.07232 D48 3.10770 -0.00029 0.00088 -0.00393 -0.00318 3.10452 D49 -1.06274 -0.00033 0.00154 -0.00448 -0.00333 -1.06607 D50 -1.03099 0.00002 0.00186 0.00073 0.00246 -1.02853 D51 1.00035 0.00004 0.00171 0.00171 0.00332 1.00366 D52 3.11309 0.00000 0.00236 0.00116 0.00317 3.11626 D53 0.00380 -0.00007 0.01094 -0.00506 0.00592 0.00973 D54 2.21283 -0.00003 0.01597 -0.00088 0.01502 2.22785 D55 -2.05688 -0.00124 0.00748 -0.02433 -0.01752 -2.07440 D56 -2.20884 0.00016 0.01373 -0.00335 0.01054 -2.19831 D57 0.00018 0.00020 0.01876 0.00083 0.01963 0.01981 D58 2.01366 -0.00101 0.01027 -0.02262 -0.01291 2.00075 D59 2.07891 0.00077 0.02244 0.00475 0.02820 2.10711 D60 -1.99526 0.00081 0.02746 0.00893 0.03730 -1.95796 D61 0.01822 -0.00040 0.01898 -0.01452 0.00476 0.02298 D62 1.93084 -0.00052 -0.08563 -0.06757 -0.15232 1.77851 D63 -2.24217 -0.00041 -0.08569 -0.06597 -0.14981 -2.39198 D64 -0.13793 -0.00036 -0.09098 -0.06864 -0.15776 -0.29570 D65 -1.95184 0.00050 0.05733 0.08461 0.14156 -1.81028 D66 0.10868 0.00078 0.06026 0.09258 0.15152 0.26020 D67 2.21407 0.00067 0.05352 0.08819 0.14057 2.35464 D68 -0.00940 0.00001 0.00160 0.00281 0.00444 -0.00496 D69 2.12167 0.00003 0.00039 0.00447 0.00498 2.12665 D70 -2.11590 0.00005 0.00016 0.00531 0.00563 -2.11027 D71 -2.14429 -0.00001 0.00191 0.00309 0.00491 -2.13938 D72 -0.01323 0.00002 0.00071 0.00475 0.00545 -0.00777 D73 2.03240 0.00003 0.00047 0.00559 0.00609 2.03849 D74 2.09171 0.00004 0.00239 0.00372 0.00599 2.09770 D75 -2.06041 0.00007 0.00118 0.00537 0.00653 -2.05387 D76 -0.01479 0.00008 0.00094 0.00622 0.00717 -0.00761 D77 0.20836 0.00097 0.13044 0.12736 0.25611 0.46447 D78 -1.82573 -0.00090 0.13335 0.10074 0.23553 -1.59020 D79 2.22465 0.00099 0.11656 0.11876 0.23359 2.45824 D80 -0.19631 -0.00113 -0.11779 -0.13727 -0.25374 -0.45005 D81 1.83905 0.00052 -0.10707 -0.11168 -0.22029 1.61876 D82 -2.21152 -0.00085 -0.09407 -0.12514 -0.21721 -2.42874 Item Value Threshold Converged? Maximum Force 0.004632 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.472220 0.001800 NO RMS Displacement 0.060832 0.001200 NO Predicted change in Energy=-1.067583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191843 0.503319 -0.078287 2 6 0 -0.684643 0.434227 0.041406 3 6 0 -1.658259 2.851811 -0.045981 4 6 0 -2.694187 1.749313 -0.127160 5 1 0 -2.755340 -0.415254 -0.100801 6 1 0 -3.736025 2.017423 -0.193342 7 6 0 -0.046459 1.213929 -1.142546 8 1 0 1.058660 1.180052 -1.113573 9 6 0 -0.633885 2.653653 -1.199419 10 1 0 0.133247 3.447725 -1.223188 11 1 0 -2.111081 3.859740 -0.104888 12 1 0 -0.316092 -0.609366 0.061397 13 6 0 -0.868739 2.647610 1.275345 14 1 0 -0.066678 3.398922 1.363677 15 1 0 -1.544341 2.815633 2.132815 16 6 0 -0.286266 1.213515 1.326756 17 1 0 0.811334 1.240822 1.433136 18 1 0 -0.667909 0.677155 2.212819 19 8 0 -0.382184 0.622719 -2.410935 20 8 0 -1.278975 2.741953 -2.483367 21 6 0 -1.426160 1.416562 -3.013789 22 1 0 -2.417879 1.023368 -2.723751 23 1 0 -1.196289 1.462895 -4.083143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513523 0.000000 3 C 2.408562 2.607733 0.000000 4 C 1.344336 2.407515 1.515004 0.000000 5 H 1.077874 2.242683 3.446782 2.165591 0.000000 6 H 2.165698 3.445656 2.243887 1.077817 2.624542 7 C 2.498056 1.554656 2.546176 2.885846 3.328289 8 H 3.477866 2.220211 3.363953 3.921853 4.256443 9 C 2.882379 2.543241 1.555323 2.492472 3.889180 10 H 3.922547 3.368874 2.224955 3.475668 4.952403 11 H 3.357498 3.713524 1.106544 2.189615 4.323270 12 H 2.185411 1.106940 3.713851 3.354736 2.452329 13 C 2.860228 2.540779 1.552721 2.471076 3.851516 14 H 3.870414 3.304497 2.195358 3.442036 4.890965 15 H 3.264204 3.283925 2.182072 2.750758 4.110254 16 C 2.471790 1.555031 2.539839 2.863396 3.284377 17 H 3.442003 2.196692 3.298782 3.870629 4.220985 18 H 2.757129 2.185024 3.288176 3.275795 3.302055 19 O 2.954720 2.478101 3.491450 3.439506 3.470732 20 O 3.410165 3.471787 2.469165 2.922306 4.221876 21 C 3.168195 3.293789 3.304799 3.170370 3.688871 22 H 2.705555 3.316216 3.330267 2.710282 3.010545 23 H 4.236837 4.281570 4.294320 4.239756 4.670882 6 7 8 9 10 6 H 0.000000 7 C 3.893518 0.000000 8 H 4.953485 1.106018 0.000000 9 C 3.322687 1.555991 2.245792 0.000000 10 H 4.251777 2.242464 2.451683 1.104358 0.000000 11 H 2.458129 3.512793 4.271467 2.198807 2.541133 12 H 4.319821 2.201497 2.544114 3.512541 4.279259 13 C 3.282606 2.928785 3.402282 2.485890 2.808350 14 H 4.218643 3.325021 3.510918 2.728849 2.595039 15 H 3.294180 3.941712 4.470992 3.458172 3.804813 16 C 3.854582 2.480920 2.786603 2.928549 3.416124 17 H 4.891525 2.714898 2.559412 3.318900 3.519415 18 H 4.123017 3.454389 3.781379 3.943485 4.485985 19 O 4.255722 1.439115 2.017375 2.378196 3.107583 20 O 3.436023 2.377342 3.127365 1.439604 2.020033 21 C 3.694784 2.333706 3.137051 2.334530 3.124680 22 H 3.021361 2.856598 3.834521 2.857280 3.825891 23 H 4.678494 3.167208 3.739404 3.170184 3.726467 11 12 13 14 15 11 H 0.000000 12 H 4.818978 0.000000 13 C 2.217592 3.519514 0.000000 14 H 2.559027 4.221909 1.102531 0.000000 15 H 2.533509 4.186882 1.104502 1.765017 0.000000 16 C 3.518815 2.219216 1.548724 2.196722 2.190722 17 H 4.214826 2.564363 2.196952 2.330907 2.918696 18 H 4.193252 2.531310 2.191320 2.913853 2.312493 19 O 4.334195 2.763120 4.233861 4.696227 5.177369 20 O 2.756630 4.316748 3.782210 4.086689 4.624390 21 C 3.860044 3.846220 4.496984 4.994012 5.334688 22 H 3.872670 3.852322 4.585931 5.280007 5.249906 23 H 4.733732 4.716591 5.497657 5.889998 6.370963 16 17 18 19 20 16 C 0.000000 17 H 1.103082 0.000000 18 H 1.103830 1.764592 0.000000 19 O 3.785311 4.072275 4.632894 0.000000 20 O 4.223581 4.686340 5.166330 2.302311 0.000000 21 C 4.492318 4.981206 5.332833 1.443435 1.435156 22 H 4.581107 5.268284 5.248999 2.098196 2.075674 23 H 5.491571 5.874454 6.366767 2.040819 2.049905 21 22 23 21 C 0.000000 22 H 1.105545 0.000000 23 H 1.094763 1.879737 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 0.585098 -0.644477 1.480153 2 6 0 0.712064 -1.302196 0.122936 3 6 0 0.726008 1.305017 0.072748 4 6 0 0.588450 0.699614 1.454704 5 1 0 0.517649 -1.267819 2.356912 6 1 0 0.527068 1.356236 2.307212 7 6 0 -0.431403 -0.789436 -0.797126 8 1 0 -0.396287 -1.254004 -1.800231 9 6 0 -0.427980 0.766382 -0.820120 10 1 0 -0.410912 1.197363 -1.836768 11 1 0 0.709044 2.411217 0.094453 12 1 0 0.687973 -2.406731 0.191782 13 6 0 2.042350 0.757665 -0.542549 14 1 0 2.169737 1.131359 -1.571966 15 1 0 2.901751 1.143521 0.034052 16 6 0 2.033688 -0.790830 -0.517325 17 1 0 2.148812 -1.199169 -1.535556 18 1 0 2.892227 -1.168752 0.064505 19 8 0 -1.727244 -1.153022 -0.287565 20 8 0 -1.711156 1.149228 -0.291587 21 6 0 -2.301275 0.008462 0.348791 22 1 0 -2.035998 0.023723 1.421929 23 1 0 -3.365866 0.002208 0.093622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0250859 1.1766381 1.0681635 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 388.4465244429 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002847 -0.003755 0.000560 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.113736645048 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.001566764 0.003532402 0.000982270 2 6 0.000502409 0.000826610 0.000141224 3 6 0.000772917 -0.001078972 -0.001440241 4 6 0.001230815 -0.002898451 0.002583768 5 1 -0.000248679 0.000137852 -0.000652822 6 1 -0.000040483 -0.000273364 -0.000786754 7 6 0.001953056 -0.001939373 0.003443262 8 1 0.000266156 -0.000412283 -0.000009718 9 6 -0.000328608 0.001646026 0.003495924 10 1 -0.000035138 0.001147937 0.000146096 11 1 -0.000182124 0.000106744 0.000258552 12 1 0.000312054 0.000104731 0.000079119 13 6 0.000502085 -0.001048251 0.000448232 14 1 0.000063033 0.000014440 -0.000038719 15 1 0.000058033 0.000007744 0.000030916 16 6 -0.000280543 0.000761767 -0.000321209 17 1 -0.000199206 0.000001628 0.000004742 18 1 -0.000148392 -0.000057692 0.000050485 19 8 -0.002772237 0.000390991 -0.001407874 20 8 0.000312279 0.003396751 -0.002073718 21 6 -0.001507606 -0.004103394 -0.000625941 22 1 0.002835112 -0.000409764 -0.002293059 23 1 -0.001498171 0.000145921 -0.002014533 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103394 RMS 0.001435569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004644399 RMS 0.000922659 Search for a local minimum. Step number 11 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 10 11 DE= -6.97D-04 DEPred=-1.07D-03 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-01 DXNew= 4.0363D+00 2.1148D+00 Trust test= 6.53D-01 RLast= 7.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00407 0.00432 0.00455 0.00676 0.01068 Eigenvalues --- 0.01573 0.02084 0.02732 0.03073 0.03640 Eigenvalues --- 0.03950 0.04477 0.04676 0.04754 0.04894 Eigenvalues --- 0.05051 0.05110 0.05396 0.06721 0.06772 Eigenvalues --- 0.07561 0.07683 0.07956 0.07965 0.07998 Eigenvalues --- 0.08526 0.08875 0.09079 0.09656 0.10167 Eigenvalues --- 0.10401 0.11996 0.12331 0.15976 0.16002 Eigenvalues --- 0.16601 0.18461 0.21012 0.25518 0.25660 Eigenvalues --- 0.27019 0.27198 0.27602 0.28441 0.29257 Eigenvalues --- 0.29766 0.29857 0.30991 0.31189 0.31408 Eigenvalues --- 0.31463 0.31491 0.31567 0.31582 0.31582 Eigenvalues --- 0.31583 0.31596 0.31724 0.32766 0.35576 Eigenvalues --- 0.38629 0.42040 0.64982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.35212972D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.71024 0.28976 Iteration 1 RMS(Cart)= 0.03097021 RMS(Int)= 0.00087234 Iteration 2 RMS(Cart)= 0.00098621 RMS(Int)= 0.00032796 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00032796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86014 0.00056 0.00087 0.00008 0.00098 2.86113 R2 2.54043 -0.00341 -0.00171 0.00036 -0.00130 2.53913 R3 2.03689 0.00003 -0.00051 0.00161 0.00110 2.03799 R4 2.93787 -0.00012 -0.00097 0.00171 0.00079 2.93866 R5 2.09181 0.00001 0.00000 0.00016 0.00016 2.09197 R6 2.93858 -0.00042 -0.00104 0.00063 -0.00046 2.93812 R7 2.86294 -0.00005 0.00013 -0.00106 -0.00093 2.86201 R8 2.93913 -0.00002 0.00085 -0.00328 -0.00240 2.93673 R9 2.09106 0.00016 0.00016 0.00033 0.00049 2.09156 R10 2.93422 0.00042 -0.00050 0.00303 0.00247 2.93669 R11 2.03678 0.00002 -0.00036 0.00139 0.00103 2.03781 R12 2.09007 0.00028 0.00026 -0.00087 -0.00061 2.08946 R13 2.94040 0.00189 -0.00010 0.00207 0.00192 2.94232 R14 2.71953 0.00383 0.00107 0.00772 0.00867 2.72820 R15 2.08693 0.00080 -0.00074 0.00385 0.00310 2.09004 R16 2.72046 0.00464 -0.00083 0.01077 0.00999 2.73045 R17 2.08348 0.00005 -0.00014 0.00054 0.00039 2.08388 R18 2.08721 -0.00001 0.00013 -0.00018 -0.00005 2.08716 R19 2.92666 -0.00117 -0.00101 -0.00085 -0.00201 2.92465 R20 2.08452 -0.00020 -0.00014 -0.00018 -0.00031 2.08421 R21 2.08594 0.00012 0.00045 -0.00016 0.00030 2.08623 R22 2.72770 -0.00029 0.00169 -0.00861 -0.00687 2.72083 R23 2.71205 0.00431 0.00277 0.00257 0.00552 2.71757 R24 2.08918 -0.00300 0.00214 -0.01322 -0.01108 2.07810 R25 2.06880 0.00166 0.00072 0.00376 0.00448 2.07328 A1 2.00127 0.00037 -0.00026 0.00049 0.00020 2.00146 A2 2.07527 0.00015 -0.00025 0.00179 0.00159 2.07686 A3 2.20651 -0.00052 0.00053 -0.00225 -0.00168 2.20484 A4 1.90251 0.00050 -0.00472 0.00861 0.00383 1.90634 A5 1.95629 0.00030 0.00071 0.00077 0.00151 1.95781 A6 1.87298 -0.00057 0.00354 -0.00776 -0.00422 1.86876 A7 1.92827 -0.00041 0.00246 -0.00614 -0.00371 1.92456 A8 1.84729 0.00021 0.00159 -0.00156 0.00013 1.84742 A9 1.95221 -0.00002 -0.00357 0.00611 0.00247 1.95468 A10 1.89431 0.00088 -0.00306 0.01237 0.00924 1.90355 A11 1.96080 0.00001 -0.00029 -0.00072 -0.00097 1.95983 A12 1.87295 -0.00070 0.00262 -0.00677 -0.00413 1.86882 A13 1.92420 -0.00039 0.00205 -0.00268 -0.00066 1.92355 A14 1.85401 0.00014 0.00167 -0.00684 -0.00505 1.84895 A15 1.95322 0.00008 -0.00290 0.00454 0.00155 1.95477 A16 2.00097 0.00035 -0.00008 0.00014 0.00004 2.00101 A17 2.20680 -0.00047 0.00026 -0.00205 -0.00168 2.20512 A18 2.07513 0.00013 -0.00012 0.00174 0.00172 2.07684 A19 1.95504 -0.00053 0.00086 -0.00222 -0.00126 1.95377 A20 1.91443 -0.00036 0.00046 -0.00092 -0.00047 1.91396 A21 1.94917 0.00144 -0.00685 0.00616 -0.00098 1.94819 A22 1.98943 0.00068 -0.00025 0.00205 0.00168 1.99112 A23 1.81687 -0.00028 0.00311 -0.00313 -0.00018 1.81669 A24 1.83364 -0.00089 0.00248 -0.00163 0.00135 1.83500 A25 1.91710 -0.00079 -0.00119 0.00098 -0.00024 1.91687 A26 1.96260 -0.00054 -0.00037 -0.00680 -0.00705 1.95555 A27 1.93743 0.00167 -0.00701 0.01732 0.00985 1.94728 A28 1.98652 0.00099 -0.00150 0.00714 0.00550 1.99201 A29 1.83229 -0.00064 0.00371 -0.00219 0.00214 1.83443 A30 1.82138 -0.00059 0.00660 -0.01598 -0.00945 1.81193 A31 1.92673 0.00002 0.00023 -0.00041 -0.00018 1.92654 A32 1.90669 0.00004 -0.00032 0.00035 0.00003 1.90673 A33 1.91906 -0.00005 -0.00057 0.00076 0.00021 1.91926 A34 1.85367 -0.00001 -0.00016 0.00009 -0.00007 1.85360 A35 1.93344 0.00020 0.00035 -0.00025 0.00006 1.93350 A36 1.92319 -0.00020 0.00048 -0.00058 -0.00006 1.92313 A37 1.91799 0.00000 0.00033 -0.00032 0.00004 1.91802 A38 1.92520 0.00000 -0.00029 0.00096 0.00066 1.92587 A39 1.90861 -0.00001 0.00005 -0.00149 -0.00146 1.90715 A40 1.93318 0.00015 -0.00002 0.00052 0.00046 1.93365 A41 1.92469 -0.00016 0.00011 -0.00043 -0.00029 1.92441 A42 1.85318 0.00003 -0.00020 0.00075 0.00056 1.85374 A43 1.88693 0.00283 0.00784 0.00695 0.01682 1.90376 A44 1.89541 0.00114 0.00687 -0.00042 0.00878 1.90419 A45 1.85393 -0.00194 0.00775 0.00057 0.01023 1.86416 A46 1.92157 -0.00079 -0.00990 0.00887 -0.00149 1.92008 A47 1.85393 0.00205 0.00591 0.00730 0.01274 1.86668 A48 1.90021 0.00165 -0.00427 0.01192 0.00713 1.90734 A49 1.87590 0.00062 0.00002 0.00004 -0.00034 1.87556 A50 2.04842 -0.00169 0.00154 -0.02682 -0.02527 2.02315 D1 -0.98501 -0.00003 -0.00488 0.00764 0.00265 -0.98236 D2 -3.12525 -0.00006 -0.00516 0.00888 0.00365 -3.12160 D3 1.00802 0.00017 -0.00358 0.00607 0.00250 1.01053 D4 2.17275 -0.00026 -0.01269 0.00591 -0.00686 2.16589 D5 0.03251 -0.00028 -0.01297 0.00715 -0.00586 0.02665 D6 -2.11741 -0.00006 -0.01139 0.00435 -0.00700 -2.12441 D7 -0.00533 0.00027 0.00158 -0.00001 0.00157 -0.00376 D8 -3.12070 -0.00029 -0.00982 0.00764 -0.00212 -3.12281 D9 3.11868 0.00052 0.01008 0.00191 0.01193 3.13060 D10 0.00331 -0.00003 -0.00131 0.00956 0.00824 0.01155 D11 -3.12386 -0.00039 0.00520 -0.00285 0.00235 -3.12151 D12 0.93196 -0.00061 0.00451 -0.00314 0.00147 0.93343 D13 -1.09357 -0.00015 0.00523 -0.00422 0.00068 -1.09288 D14 -0.96687 0.00005 0.00450 -0.00013 0.00439 -0.96249 D15 3.08895 -0.00018 0.00381 -0.00041 0.00350 3.09245 D16 1.06342 0.00029 0.00453 -0.00149 0.00272 1.06614 D17 1.14964 -0.00008 0.00255 0.00286 0.00536 1.15501 D18 -1.07772 -0.00030 0.00186 0.00257 0.00448 -1.07324 D19 -3.10325 0.00016 0.00257 0.00149 0.00369 -3.09956 D20 -0.95206 0.00009 0.00308 -0.00681 -0.00376 -0.95582 D21 -3.08841 -0.00009 0.00308 -0.00790 -0.00481 -3.09322 D22 1.16294 -0.00012 0.00346 -0.00849 -0.00502 1.15792 D23 1.07773 0.00050 0.00011 -0.00134 -0.00129 1.07643 D24 -1.05862 0.00032 0.00011 -0.00242 -0.00234 -1.06096 D25 -3.09046 0.00029 0.00048 -0.00301 -0.00255 -3.09301 D26 -3.10448 0.00012 0.00207 -0.00635 -0.00433 -3.10881 D27 1.04236 -0.00006 0.00207 -0.00743 -0.00538 1.03698 D28 -0.98949 -0.00009 0.00245 -0.00802 -0.00559 -0.99508 D29 0.99419 -0.00011 0.00226 -0.00902 -0.00667 0.98752 D30 -2.17150 0.00039 0.01272 -0.01611 -0.00333 -2.17483 D31 3.12653 0.00002 0.00252 -0.00426 -0.00167 3.12486 D32 -0.03915 0.00052 0.01299 -0.01135 0.00167 -0.03748 D33 -1.00260 -0.00036 0.00050 -0.00373 -0.00321 -1.00581 D34 2.11490 0.00014 0.01097 -0.01082 0.00012 2.11502 D35 -0.94672 0.00048 -0.00173 0.01221 0.01037 -0.93635 D36 3.10502 0.00021 0.00149 0.00719 0.00871 3.11373 D37 1.07186 0.00020 -0.00197 0.02025 0.01866 1.09052 D38 -3.10120 0.00013 -0.00064 0.00662 0.00583 -3.09536 D39 0.95054 -0.00014 0.00258 0.00161 0.00418 0.95472 D40 -1.08262 -0.00015 -0.00088 0.01466 0.01413 -1.06849 D41 1.06245 0.00016 0.00067 0.00683 0.00740 1.06985 D42 -1.16900 -0.00011 0.00390 0.00182 0.00575 -1.16325 D43 3.08103 -0.00012 0.00044 0.01487 0.01570 3.09673 D44 3.09595 0.00029 -0.00027 0.00170 0.00142 3.09738 D45 -1.15504 0.00032 -0.00052 0.00179 0.00126 -1.15378 D46 0.95756 0.00006 -0.00048 0.00178 0.00133 0.95888 D47 1.07232 -0.00045 0.00117 -0.00598 -0.00478 1.06754 D48 3.10452 -0.00043 0.00092 -0.00589 -0.00495 3.09957 D49 -1.06607 -0.00068 0.00096 -0.00590 -0.00487 -1.07095 D50 -1.02853 -0.00012 -0.00071 -0.00096 -0.00165 -1.03018 D51 1.00366 -0.00010 -0.00096 -0.00087 -0.00182 1.00184 D52 3.11626 -0.00035 -0.00092 -0.00088 -0.00175 3.11451 D53 0.00973 -0.00004 -0.00172 -0.00654 -0.00823 0.00149 D54 2.22785 -0.00064 -0.00435 -0.00927 -0.01361 2.21424 D55 -2.07440 -0.00125 0.00508 -0.02623 -0.02097 -2.09538 D56 -2.19831 0.00043 -0.00305 -0.00440 -0.00745 -2.20576 D57 0.01981 -0.00017 -0.00569 -0.00713 -0.01283 0.00699 D58 2.00075 -0.00078 0.00374 -0.02409 -0.02019 1.98056 D59 2.10711 0.00097 -0.00817 -0.00067 -0.00887 2.09824 D60 -1.95796 0.00037 -0.01081 -0.00340 -0.01425 -1.97220 D61 0.02298 -0.00024 -0.00138 -0.02036 -0.02161 0.00137 D62 1.77851 -0.00009 0.04414 0.01992 0.06403 1.84254 D63 -2.39198 -0.00013 0.04341 0.01861 0.06188 -2.33010 D64 -0.29570 0.00012 0.04571 0.01877 0.06430 -0.23140 D65 -1.81028 0.00001 -0.04102 0.00399 -0.03688 -1.84717 D66 0.26020 -0.00044 -0.04391 0.01279 -0.03076 0.22944 D67 2.35464 0.00012 -0.04073 0.01256 -0.02792 2.32672 D68 -0.00496 0.00004 -0.00129 0.00345 0.00216 -0.00279 D69 2.12665 0.00013 -0.00144 0.00480 0.00333 2.12999 D70 -2.11027 0.00015 -0.00163 0.00578 0.00413 -2.10614 D71 -2.13938 -0.00008 -0.00142 0.00362 0.00221 -2.13717 D72 -0.00777 0.00001 -0.00158 0.00497 0.00339 -0.00439 D73 2.03849 0.00003 -0.00177 0.00595 0.00418 2.04267 D74 2.09770 -0.00007 -0.00174 0.00401 0.00230 2.10000 D75 -2.05387 0.00002 -0.00189 0.00536 0.00347 -2.05041 D76 -0.00761 0.00004 -0.00208 0.00635 0.00427 -0.00335 D77 0.46447 -0.00092 -0.07421 -0.01107 -0.08517 0.37930 D78 -1.59020 -0.00137 -0.06825 -0.03015 -0.09872 -1.68892 D79 2.45824 -0.00016 -0.06769 -0.00748 -0.07494 2.38330 D80 -0.45005 0.00112 0.07352 -0.00160 0.07171 -0.37834 D81 1.61876 -0.00001 0.06383 0.01532 0.07941 1.69817 D82 -2.42874 -0.00060 0.06294 -0.01022 0.05238 -2.37635 Item Value Threshold Converged? Maximum Force 0.004644 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.256045 0.001800 NO RMS Displacement 0.030952 0.001200 NO Predicted change in Energy=-3.317947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198791 0.498483 -0.042196 2 6 0 -0.689401 0.431021 0.055336 3 6 0 -1.666635 2.846536 -0.038081 4 6 0 -2.702553 1.743085 -0.093017 5 1 0 -2.763201 -0.420348 -0.058259 6 1 0 -3.746377 2.008301 -0.147389 7 6 0 -0.063963 1.204114 -1.140241 8 1 0 1.040961 1.166081 -1.124235 9 6 0 -0.649318 2.645838 -1.195605 10 1 0 0.115932 3.444020 -1.218767 11 1 0 -2.122114 3.853398 -0.099599 12 1 0 -0.318117 -0.611715 0.074129 13 6 0 -0.861221 2.651262 1.276523 14 1 0 -0.057969 3.403197 1.350114 15 1 0 -1.526733 2.825634 2.140560 16 6 0 -0.278819 1.218423 1.331575 17 1 0 0.819490 1.245732 1.428509 18 1 0 -0.653867 0.687329 2.223799 19 8 0 -0.417956 0.604673 -2.405005 20 8 0 -1.288723 2.743254 -2.487650 21 6 0 -1.404041 1.427330 -3.056079 22 1 0 -2.411843 1.033761 -2.859245 23 1 0 -1.114736 1.498317 -4.111998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514042 0.000000 3 C 2.407604 2.607379 0.000000 4 C 1.343648 2.407551 1.514512 0.000000 5 H 1.078456 2.244634 3.446069 2.164561 0.000000 6 H 2.164633 3.445869 2.244975 1.078363 2.621624 7 C 2.502221 1.555072 2.545755 2.889520 3.330983 8 H 3.480301 2.219426 3.366710 3.925588 4.257313 9 C 2.888313 2.543988 1.554051 2.499287 3.894040 10 H 3.926633 3.368985 2.220034 3.479131 4.956765 11 H 3.356281 3.713399 1.106804 2.188692 4.321759 12 H 2.187009 1.107025 3.713569 3.355377 2.456132 13 C 2.857021 2.539742 1.554030 2.467980 3.851487 14 H 3.867687 3.302874 2.196534 3.439829 4.890939 15 H 3.260631 3.283817 2.183229 2.746513 4.110968 16 C 2.468167 1.554787 2.540225 2.859933 3.284716 17 H 3.439677 2.196841 3.300649 3.868745 4.221608 18 H 2.749034 2.183847 3.286941 3.267931 3.299095 19 O 2.960662 2.481354 3.491057 3.443930 3.472471 20 O 3.442014 3.488895 2.480700 2.955253 4.252576 21 C 3.252364 3.344285 3.345357 3.250472 3.774672 22 H 2.875357 3.438733 3.435178 2.870482 3.175438 23 H 4.328757 4.322812 4.326556 4.328196 4.778233 6 7 8 9 10 6 H 0.000000 7 C 3.897775 0.000000 8 H 4.958041 1.105694 0.000000 9 C 3.331214 1.557008 2.247625 0.000000 10 H 4.257531 2.248490 2.460410 1.106001 0.000000 11 H 2.458637 3.512496 4.275114 2.197398 2.535543 12 H 4.320477 2.199210 2.538450 3.511919 4.278898 13 C 3.281013 2.927560 3.404071 2.481199 2.794596 14 H 4.218128 3.322328 3.512084 2.721023 2.575083 15 H 3.290830 3.941152 4.472813 3.454298 3.790228 16 C 3.851649 2.481177 2.788469 2.925990 3.407837 17 H 4.890001 2.716744 2.563571 3.317178 3.512198 18 H 4.114744 3.454246 3.782985 3.940571 4.476962 19 O 4.259741 1.443700 2.020889 2.383807 3.123154 20 O 3.472325 2.384219 3.126309 1.444891 2.018464 21 C 3.779490 2.348631 3.127029 2.348560 3.122991 22 H 3.175669 2.914881 3.866474 2.910839 3.858777 23 H 4.785786 3.165757 3.699208 3.168402 3.697444 11 12 13 14 15 11 H 0.000000 12 H 4.818903 0.000000 13 C 2.220066 3.519621 0.000000 14 H 2.562234 4.220821 1.102740 0.000000 15 H 2.535565 4.188825 1.104478 1.765121 0.000000 16 C 3.519814 2.220837 1.547660 2.195986 2.189720 17 H 4.217591 2.564879 2.196226 2.330394 2.916825 18 H 4.192603 2.534033 2.190288 2.914508 2.311098 19 O 4.332813 2.763273 4.235406 4.697046 5.179210 20 O 2.762200 4.331352 3.789488 4.083958 4.635058 21 C 3.891299 3.890390 4.534766 5.013032 5.382877 22 H 3.956000 3.961813 4.703755 5.373420 5.384447 23 H 4.760311 4.755050 5.516314 5.880475 6.405154 16 17 18 19 20 16 C 0.000000 17 H 1.102917 0.000000 18 H 1.103986 1.764959 0.000000 19 O 3.789206 4.078979 4.635549 0.000000 20 O 4.234559 4.692914 5.179539 2.310540 0.000000 21 C 4.534453 5.008852 5.384001 1.439800 1.438077 22 H 4.706044 5.373200 5.389604 2.089505 2.078905 23 H 5.514488 5.873862 6.404095 2.048884 2.053934 21 22 23 21 C 0.000000 22 H 1.099684 0.000000 23 H 1.097134 1.862173 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 0.621951 -0.666253 1.472804 2 6 0 0.725497 -1.303243 0.103188 3 6 0 0.726820 1.304117 0.093238 4 6 0 0.619946 0.677384 1.467841 5 1 0 0.564373 -1.302017 2.342031 6 1 0 0.570491 1.319584 2.332710 7 6 0 -0.433196 -0.781443 -0.793141 8 1 0 -0.412267 -1.235233 -1.801207 9 6 0 -0.432025 0.775559 -0.797144 10 1 0 -0.417469 1.225164 -1.807531 11 1 0 0.704529 2.409976 0.133171 12 1 0 0.703112 -2.408882 0.153839 13 6 0 2.036898 0.771120 -0.550671 14 1 0 2.146423 1.160063 -1.576714 15 1 0 2.903496 1.152868 0.017790 16 6 0 2.035767 -0.776535 -0.547298 17 1 0 2.140231 -1.170318 -1.572212 18 1 0 2.902912 -1.158230 0.019406 19 8 0 -1.723854 -1.156120 -0.265801 20 8 0 -1.722653 1.154416 -0.269452 21 6 0 -2.345969 0.001477 0.322387 22 1 0 -2.171616 0.011592 1.408114 23 1 0 -3.396299 -0.004035 0.005404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261467 1.1644547 1.0565388 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 387.7202731427 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006311 -0.002763 -0.001341 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.113936636010 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.001053119 0.002695985 -0.000706595 2 6 0.000143336 0.000694336 -0.000700409 3 6 0.000346542 -0.000889597 -0.001074661 4 6 0.001087566 -0.002486835 0.001015782 5 1 0.000060567 0.000283305 -0.000294369 6 1 0.000247156 -0.000177465 -0.000734400 7 6 -0.001060896 -0.000529511 0.000809401 8 1 0.000254562 -0.000285878 -0.000133461 9 6 -0.000612506 0.000272798 -0.000415162 10 1 0.000068732 0.000226693 0.000229687 11 1 -0.000104802 0.000059160 0.000380607 12 1 0.000106028 0.000091199 0.000316681 13 6 0.000363535 -0.000170549 0.000360354 14 1 -0.000027012 -0.000000872 0.000005391 15 1 0.000006094 0.000071482 -0.000007212 16 6 0.000139086 0.000289125 -0.000262870 17 1 -0.000108231 -0.000012166 0.000046189 18 1 -0.000049480 -0.000077745 0.000121204 19 8 -0.000107955 0.000453123 0.000479872 20 8 0.000977868 0.000693252 0.000740390 21 6 -0.001089183 -0.000883225 0.000351111 22 1 0.000549006 -0.000580904 0.000399657 23 1 -0.000136894 0.000264290 -0.000927187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695985 RMS 0.000671880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002949511 RMS 0.000372682 Search for a local minimum. Step number 12 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 10 11 12 DE= -2.00D-04 DEPred=-3.32D-04 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 4.0363D+00 7.2418D-01 Trust test= 6.03D-01 RLast= 2.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00412 0.00425 0.00462 0.00663 0.01064 Eigenvalues --- 0.01785 0.02082 0.02910 0.03026 0.03617 Eigenvalues --- 0.03974 0.04462 0.04675 0.04807 0.04916 Eigenvalues --- 0.05051 0.05172 0.05662 0.06727 0.06888 Eigenvalues --- 0.07592 0.07697 0.07830 0.07957 0.07969 Eigenvalues --- 0.08594 0.08670 0.09121 0.09666 0.10148 Eigenvalues --- 0.10468 0.11968 0.12370 0.15990 0.16016 Eigenvalues --- 0.16675 0.18426 0.20890 0.25254 0.25716 Eigenvalues --- 0.27044 0.27204 0.27618 0.28633 0.29320 Eigenvalues --- 0.29751 0.30015 0.30832 0.31397 0.31447 Eigenvalues --- 0.31469 0.31492 0.31573 0.31582 0.31582 Eigenvalues --- 0.31588 0.31620 0.31904 0.32720 0.35490 Eigenvalues --- 0.37135 0.43296 0.61749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-4.69781717D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79305 0.25548 -0.04853 Iteration 1 RMS(Cart)= 0.01651281 RMS(Int)= 0.00026007 Iteration 2 RMS(Cart)= 0.00030277 RMS(Int)= 0.00005760 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86113 -0.00004 -0.00035 0.00033 -0.00003 2.86109 R2 2.53913 -0.00295 0.00055 -0.00334 -0.00278 2.53634 R3 2.03799 -0.00027 -0.00014 0.00013 -0.00001 2.03797 R4 2.93866 -0.00136 0.00000 -0.00319 -0.00320 2.93546 R5 2.09197 -0.00004 -0.00003 0.00011 0.00008 2.09205 R6 2.93812 -0.00004 0.00027 -0.00051 -0.00023 2.93789 R7 2.86201 -0.00022 0.00017 -0.00067 -0.00048 2.86153 R8 2.93673 -0.00095 0.00035 -0.00304 -0.00269 2.93404 R9 2.09156 0.00008 -0.00013 0.00050 0.00037 2.09193 R10 2.93669 0.00028 -0.00043 0.00104 0.00062 2.93731 R11 2.03781 -0.00025 -0.00015 0.00016 0.00001 2.03782 R12 2.08946 0.00026 0.00008 0.00074 0.00082 2.09028 R13 2.94232 -0.00036 -0.00038 0.00257 0.00220 2.94452 R14 2.72820 -0.00045 -0.00197 0.00138 -0.00055 2.72765 R15 2.09004 0.00021 -0.00052 0.00119 0.00067 2.09071 R16 2.73045 -0.00066 -0.00193 0.00179 -0.00016 2.73029 R17 2.08388 -0.00002 -0.00006 0.00020 0.00014 2.08401 R18 2.08716 0.00000 -0.00001 0.00011 0.00009 2.08725 R19 2.92465 -0.00039 0.00059 -0.00203 -0.00142 2.92323 R20 2.08421 -0.00010 0.00009 -0.00024 -0.00016 2.08406 R21 2.08623 0.00015 -0.00014 0.00054 0.00041 2.08664 R22 2.72083 -0.00018 0.00114 -0.00163 -0.00049 2.72034 R23 2.71757 0.00095 -0.00161 0.00360 0.00194 2.71951 R24 2.07810 -0.00022 0.00193 -0.00406 -0.00213 2.07597 R25 2.07328 0.00087 -0.00105 0.00196 0.00092 2.07420 A1 2.00146 0.00027 0.00000 -0.00006 -0.00005 2.00142 A2 2.07686 -0.00002 -0.00029 0.00096 0.00067 2.07753 A3 2.20484 -0.00026 0.00026 -0.00088 -0.00063 2.20421 A4 1.90634 -0.00060 0.00000 -0.00238 -0.00238 1.90395 A5 1.95781 0.00020 -0.00043 0.00093 0.00050 1.95831 A6 1.86876 0.00024 0.00028 0.00158 0.00185 1.87062 A7 1.92456 0.00000 0.00035 -0.00042 -0.00006 1.92450 A8 1.84742 0.00044 -0.00029 0.00186 0.00156 1.84897 A9 1.95468 -0.00027 0.00009 -0.00152 -0.00142 1.95326 A10 1.90355 -0.00048 -0.00140 0.00097 -0.00042 1.90314 A11 1.95983 0.00009 0.00025 -0.00096 -0.00072 1.95911 A12 1.86882 0.00021 0.00042 0.00079 0.00121 1.87002 A13 1.92355 0.00004 -0.00021 0.00114 0.00094 1.92448 A14 1.84895 0.00040 0.00077 0.00006 0.00081 1.84976 A15 1.95477 -0.00025 0.00017 -0.00190 -0.00172 1.95305 A16 2.00101 0.00026 0.00001 -0.00012 -0.00014 2.00087 A17 2.20512 -0.00024 0.00030 -0.00062 -0.00038 2.20474 A18 2.07684 -0.00001 -0.00034 0.00112 0.00072 2.07757 A19 1.95377 0.00014 0.00012 0.00026 0.00036 1.95414 A20 1.91396 0.00004 0.00002 -0.00021 -0.00018 1.91378 A21 1.94819 -0.00038 0.00135 -0.00027 0.00111 1.94930 A22 1.99112 0.00000 -0.00031 0.00355 0.00325 1.99436 A23 1.81669 0.00006 -0.00048 -0.00121 -0.00165 1.81504 A24 1.83500 0.00012 -0.00069 -0.00237 -0.00313 1.83187 A25 1.91687 -0.00024 0.00025 -0.00141 -0.00116 1.91571 A26 1.95555 0.00017 0.00152 -0.00173 -0.00023 1.95533 A27 1.94728 -0.00041 -0.00086 0.00256 0.00179 1.94907 A28 1.99201 0.00009 -0.00089 0.00413 0.00327 1.99528 A29 1.83443 0.00018 -0.00106 -0.00151 -0.00269 1.83174 A30 1.81193 0.00022 0.00085 -0.00189 -0.00103 1.81090 A31 1.92654 0.00010 0.00000 0.00011 0.00011 1.92665 A32 1.90673 0.00007 0.00005 0.00001 0.00006 1.90679 A33 1.91926 -0.00032 0.00005 -0.00074 -0.00069 1.91858 A34 1.85360 -0.00007 0.00004 -0.00015 -0.00011 1.85349 A35 1.93350 0.00020 -0.00007 0.00035 0.00028 1.93378 A36 1.92313 0.00003 -0.00007 0.00045 0.00038 1.92351 A37 1.91802 -0.00018 -0.00006 -0.00004 -0.00011 1.91792 A38 1.92587 0.00007 -0.00009 0.00041 0.00032 1.92618 A39 1.90715 0.00006 0.00029 -0.00053 -0.00023 1.90692 A40 1.93365 0.00015 -0.00009 0.00029 0.00021 1.93386 A41 1.92441 -0.00004 0.00004 -0.00010 -0.00006 1.92435 A42 1.85374 -0.00004 -0.00008 -0.00005 -0.00013 1.85361 A43 1.90376 0.00008 -0.00480 0.00176 -0.00335 1.90041 A44 1.90419 -0.00014 -0.00297 -0.00096 -0.00436 1.89982 A45 1.86416 -0.00030 -0.00341 -0.00519 -0.00891 1.85526 A46 1.92008 -0.00075 0.00197 -0.00686 -0.00483 1.91525 A47 1.86668 0.00048 -0.00363 0.00976 0.00625 1.87292 A48 1.90734 0.00060 -0.00076 0.00753 0.00681 1.91416 A49 1.87556 -0.00013 0.00007 -0.00046 -0.00028 1.87528 A50 2.02315 0.00006 0.00497 -0.00487 0.00009 2.02324 D1 -0.98236 -0.00045 0.00027 -0.00566 -0.00538 -0.98773 D2 -3.12160 -0.00016 0.00011 -0.00407 -0.00395 -3.12555 D3 1.01053 -0.00011 0.00008 -0.00385 -0.00377 1.00675 D4 2.16589 -0.00041 0.00354 -0.00783 -0.00427 2.16163 D5 0.02665 -0.00012 0.00338 -0.00624 -0.00284 0.02381 D6 -2.12441 -0.00007 0.00336 -0.00601 -0.00266 -2.12707 D7 -0.00376 0.00014 -0.00059 0.00557 0.00499 0.00123 D8 -3.12281 -0.00014 0.00208 -0.01451 -0.01243 -3.13525 D9 3.13060 0.00010 -0.00416 0.00793 0.00379 3.13439 D10 0.01155 -0.00018 -0.00149 -0.01215 -0.01363 -0.00208 D11 -3.12151 0.00025 -0.00136 0.00736 0.00599 -3.11552 D12 0.93343 0.00012 -0.00106 0.00264 0.00157 0.93500 D13 -1.09288 0.00017 -0.00102 0.00584 0.00486 -1.08802 D14 -0.96249 0.00010 -0.00166 0.00664 0.00497 -0.95752 D15 3.09245 -0.00004 -0.00136 0.00192 0.00055 3.09300 D16 1.06614 0.00002 -0.00132 0.00512 0.00384 1.06998 D17 1.15501 0.00003 -0.00154 0.00571 0.00417 1.15918 D18 -1.07324 -0.00010 -0.00124 0.00099 -0.00025 -1.07350 D19 -3.09956 -0.00005 -0.00120 0.00418 0.00304 -3.09651 D20 -0.95582 0.00035 0.00026 -0.00085 -0.00058 -0.95640 D21 -3.09322 0.00024 0.00048 -0.00146 -0.00098 -3.09420 D22 1.15792 0.00022 0.00046 -0.00133 -0.00087 1.15705 D23 1.07643 -0.00001 0.00025 -0.00194 -0.00169 1.07475 D24 -1.06096 -0.00012 0.00047 -0.00256 -0.00209 -1.06305 D25 -3.09301 -0.00014 0.00045 -0.00242 -0.00197 -3.09499 D26 -3.10881 0.00012 0.00055 -0.00214 -0.00158 -3.11039 D27 1.03698 0.00000 0.00077 -0.00275 -0.00198 1.03500 D28 -0.99508 -0.00002 0.00075 -0.00261 -0.00187 -0.99694 D29 0.98752 0.00027 0.00100 -0.00228 -0.00130 0.98622 D30 -2.17483 0.00052 -0.00144 0.01619 0.01474 -2.16008 D31 3.12486 0.00005 -0.00008 -0.00079 -0.00088 3.12399 D32 -0.03748 0.00030 -0.00252 0.01768 0.01516 -0.02232 D33 -1.00581 -0.00007 0.00058 -0.00324 -0.00266 -1.00847 D34 2.11502 0.00018 -0.00186 0.01523 0.01338 2.12840 D35 -0.93635 -0.00010 -0.00186 0.00027 -0.00156 -0.93792 D36 3.11373 -0.00016 -0.00205 -0.00275 -0.00481 3.10892 D37 1.09052 -0.00028 -0.00353 -0.00093 -0.00452 1.08600 D38 -3.09536 0.00008 -0.00110 0.00007 -0.00100 -3.09637 D39 0.95472 0.00002 -0.00130 -0.00295 -0.00425 0.95047 D40 -1.06849 -0.00010 -0.00278 -0.00113 -0.00396 -1.07245 D41 1.06985 0.00012 -0.00165 0.00168 0.00005 1.06991 D42 -1.16325 0.00005 -0.00184 -0.00134 -0.00319 -1.16644 D43 3.09673 -0.00006 -0.00332 0.00048 -0.00290 3.09382 D44 3.09738 -0.00017 -0.00025 -0.00166 -0.00190 3.09548 D45 -1.15378 -0.00016 -0.00017 -0.00177 -0.00194 -1.15572 D46 0.95888 -0.00028 -0.00019 -0.00167 -0.00186 0.95702 D47 1.06754 0.00009 0.00079 -0.00317 -0.00239 1.06516 D48 3.09957 0.00010 0.00087 -0.00329 -0.00243 3.09714 D49 -1.07095 -0.00002 0.00085 -0.00318 -0.00235 -1.07330 D50 -1.03018 -0.00008 0.00046 -0.00352 -0.00307 -1.03325 D51 1.00184 -0.00006 0.00054 -0.00364 -0.00311 0.99874 D52 3.11451 -0.00019 0.00052 -0.00354 -0.00303 3.11148 D53 0.00149 -0.00003 0.00199 -0.00127 0.00071 0.00220 D54 2.21424 0.00007 0.00355 -0.00153 0.00201 2.21625 D55 -2.09538 0.00048 0.00349 -0.00270 0.00073 -2.09465 D56 -2.20576 -0.00025 0.00205 -0.00419 -0.00215 -2.20791 D57 0.00699 -0.00015 0.00361 -0.00446 -0.00085 0.00614 D58 1.98056 0.00026 0.00355 -0.00563 -0.00213 1.97843 D59 2.09824 -0.00039 0.00320 -0.00305 0.00015 2.09839 D60 -1.97220 -0.00029 0.00476 -0.00331 0.00145 -1.97075 D61 0.00137 0.00012 0.00470 -0.00448 0.00017 0.00154 D62 1.84254 -0.00035 -0.02064 -0.00998 -0.03067 1.81188 D63 -2.33010 -0.00035 -0.02008 -0.01055 -0.03066 -2.36075 D64 -0.23140 -0.00028 -0.02096 -0.00816 -0.02915 -0.26055 D65 -1.84717 0.00036 0.01450 0.01616 0.03064 -1.81652 D66 0.22944 -0.00004 0.01372 0.01492 0.02858 0.25802 D67 2.32672 0.00024 0.01260 0.01804 0.03061 2.35733 D68 -0.00279 0.00002 -0.00023 0.00287 0.00264 -0.00016 D69 2.12999 0.00008 -0.00045 0.00355 0.00311 2.13309 D70 -2.10614 0.00009 -0.00058 0.00361 0.00303 -2.10310 D71 -2.13717 -0.00003 -0.00022 0.00300 0.00278 -2.13439 D72 -0.00439 0.00003 -0.00044 0.00368 0.00325 -0.00114 D73 2.04267 0.00004 -0.00057 0.00375 0.00318 2.04585 D74 2.10000 -0.00009 -0.00018 0.00270 0.00251 2.10251 D75 -2.05041 -0.00002 -0.00040 0.00338 0.00298 -2.04743 D76 -0.00335 -0.00001 -0.00053 0.00344 0.00291 -0.00044 D77 0.37930 0.00016 0.03006 0.01708 0.04712 0.42642 D78 -1.68892 0.00002 0.03186 0.01481 0.04670 -1.64223 D79 2.38330 0.00010 0.02685 0.01871 0.04548 2.42879 D80 -0.37834 -0.00006 -0.02715 -0.01972 -0.04678 -0.42513 D81 1.69817 -0.00079 -0.02713 -0.02676 -0.05393 1.64423 D82 -2.37635 -0.00040 -0.02138 -0.02823 -0.04954 -2.42589 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.124417 0.001800 NO RMS Displacement 0.016548 0.001200 NO Predicted change in Energy=-9.426073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194240 0.500822 -0.059026 2 6 0 -0.685684 0.433507 0.050514 3 6 0 -1.662330 2.847301 -0.042071 4 6 0 -2.697662 1.744126 -0.105870 5 1 0 -2.758657 -0.417778 -0.084713 6 1 0 -3.740594 2.008661 -0.177912 7 6 0 -0.054903 1.208030 -1.139112 8 1 0 1.050290 1.166688 -1.120230 9 6 0 -0.640955 2.650716 -1.194807 10 1 0 0.121752 3.451910 -1.214646 11 1 0 -2.118496 3.854189 -0.101537 12 1 0 -0.313735 -0.609031 0.069686 13 6 0 -0.863020 2.649840 1.276316 14 1 0 -0.059316 3.400933 1.354518 15 1 0 -1.532324 2.823979 2.137529 16 6 0 -0.282916 1.216887 1.331557 17 1 0 0.814612 1.242445 1.436558 18 1 0 -0.665098 0.683697 2.219762 19 8 0 -0.404778 0.614548 -2.407496 20 8 0 -1.273487 2.746345 -2.490272 21 6 0 -1.416136 1.422780 -3.036939 22 1 0 -2.411713 1.027377 -2.793406 23 1 0 -1.170604 1.479754 -4.105225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514025 0.000000 3 C 2.406072 2.605535 0.000000 4 C 1.342175 2.406290 1.514258 0.000000 5 H 1.078448 2.245036 3.444487 2.162868 0.000000 6 H 2.163082 3.444672 2.245207 1.078367 2.619254 7 C 2.498698 1.553378 2.544510 2.887761 3.326453 8 H 3.478004 2.218514 3.368263 3.925494 4.253340 9 C 2.885262 2.543392 1.552627 2.497545 3.890067 10 H 3.925328 3.370955 2.218880 3.477787 4.954592 11 H 3.354492 3.711756 1.106999 2.188108 4.319698 12 H 2.187382 1.107067 3.711795 3.354292 2.457246 13 C 2.858945 2.538931 1.554359 2.469143 3.854363 14 H 3.868676 3.301269 2.196957 3.440728 4.892890 15 H 3.264974 3.284325 2.183598 2.748989 4.117189 16 C 2.469744 1.554664 2.539269 2.859227 3.287437 17 H 3.440925 2.196904 3.301082 3.868699 4.223606 18 H 2.750382 2.183725 3.285048 3.265639 3.302551 19 O 2.954728 2.480625 3.487386 3.439585 3.464356 20 O 3.435275 3.485732 2.480943 2.952641 4.243126 21 C 3.213007 3.323340 3.325523 3.215079 3.729028 22 H 2.793096 3.379310 3.382831 2.796130 3.089637 23 H 4.286941 4.312766 4.315229 4.289130 4.720916 6 7 8 9 10 6 H 0.000000 7 C 3.892202 0.000000 8 H 4.954741 1.106127 0.000000 9 C 3.324766 1.558173 2.251269 0.000000 10 H 4.251529 2.252090 2.468468 1.106357 0.000000 11 H 2.458253 3.512426 4.278037 2.196978 2.533683 12 H 4.319373 2.197702 2.535674 3.511690 4.281401 13 C 3.287297 2.926801 3.406454 2.481081 2.796066 14 H 4.223573 3.320698 3.513894 2.720328 2.576040 15 H 3.301889 3.940868 4.475433 3.453841 3.790427 16 C 3.854989 2.481185 2.791276 2.926871 3.412072 17 H 4.893210 2.718697 2.568744 3.320539 3.520038 18 H 4.118623 3.453882 3.785682 3.940689 4.480769 19 O 4.247619 1.443409 2.019687 2.381675 3.122619 20 O 3.460896 2.382644 3.126063 1.444808 2.017854 21 C 3.731005 2.345382 3.134105 2.345673 3.131009 22 H 3.093485 2.885113 3.847648 2.885539 3.845684 23 H 4.723175 3.180636 3.733708 3.181543 3.730286 11 12 13 14 15 11 H 0.000000 12 H 4.817345 0.000000 13 C 2.219269 3.518225 0.000000 14 H 2.562374 4.218451 1.102813 0.000000 15 H 2.533445 4.188853 1.104527 1.765144 0.000000 16 C 3.518306 2.219740 1.546908 2.195582 2.189373 17 H 4.217827 2.563097 2.195651 2.330139 2.915599 18 H 4.189608 2.533265 2.189745 2.915303 2.310769 19 O 4.330075 2.764392 4.233541 4.694255 5.177857 20 O 2.765396 4.328170 3.790117 4.084740 4.635684 21 C 3.875776 3.872294 4.518382 5.003892 5.362087 22 H 3.914460 3.908534 4.646878 5.326613 5.321205 23 H 4.750364 4.746275 5.515858 5.893613 6.396074 16 17 18 19 20 16 C 0.000000 17 H 1.102835 0.000000 18 H 1.104202 1.764978 0.000000 19 O 3.789219 4.081411 4.635091 0.000000 20 O 4.234012 4.694876 5.177749 2.303490 0.000000 21 C 4.517780 5.002092 5.361269 1.439543 1.439103 22 H 4.645752 5.324286 5.319834 2.084981 2.083819 23 H 5.515042 5.891413 6.394897 2.053620 2.054972 21 22 23 21 C 0.000000 22 H 1.098556 0.000000 23 H 1.097619 1.861684 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 0.604913 -0.666737 1.471316 2 6 0 0.722170 -1.302450 0.102232 3 6 0 0.724134 1.303073 0.094794 4 6 0 0.606766 0.675432 1.467845 5 1 0 0.536696 -1.302734 2.339593 6 1 0 0.538540 1.316510 2.332276 7 6 0 -0.429405 -0.780797 -0.800395 8 1 0 -0.404479 -1.236929 -1.807787 9 6 0 -0.428605 0.777375 -0.802694 10 1 0 -0.409403 1.231532 -1.811356 11 1 0 0.703783 2.409104 0.136384 12 1 0 0.700172 -2.408217 0.151160 13 6 0 2.038674 0.770877 -0.541434 14 1 0 2.154012 1.159649 -1.566982 15 1 0 2.901695 1.153466 0.031975 16 6 0 2.037787 -0.776025 -0.537305 17 1 0 2.151508 -1.170481 -1.560886 18 1 0 2.900102 -1.157296 0.037420 19 8 0 -1.724027 -1.151932 -0.281123 20 8 0 -1.723342 1.151558 -0.282008 21 6 0 -2.326096 0.000505 0.336684 22 1 0 -2.106411 0.001630 1.413050 23 1 0 -3.389289 -0.000765 0.063945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266296 1.1687323 1.0613920 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 388.0118163725 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000467 0.001523 0.000032 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.114045553059 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 -0.000629634 0.000839144 0.000230666 2 6 0.000091425 0.000102371 -0.000129995 3 6 -0.000037505 -0.000220428 -0.000061953 4 6 0.000242223 -0.000932644 0.000019745 5 1 0.000116345 0.000125080 -0.000253621 6 1 0.000151363 -0.000036554 -0.000170333 7 6 -0.000104488 0.000102351 0.000340079 8 1 -0.000011266 -0.000010147 -0.000164458 9 6 0.000124450 0.000420799 -0.000652205 10 1 0.000053110 -0.000137770 0.000138263 11 1 -0.000088050 0.000060637 0.000323267 12 1 0.000028405 -0.000015611 0.000326590 13 6 0.000114532 0.000064545 0.000250475 14 1 -0.000064684 -0.000001979 -0.000025834 15 1 0.000008064 0.000072818 -0.000036540 16 6 0.000100441 0.000001426 -0.000113628 17 1 -0.000053685 -0.000038115 0.000008578 18 1 -0.000012357 -0.000066971 0.000068638 19 8 0.000321783 -0.000386300 -0.000157074 20 8 0.000192017 0.000371988 0.000263671 21 6 -0.000404454 -0.000273514 -0.000050680 22 1 -0.000315117 -0.000204321 0.000077305 23 1 0.000177082 0.000163196 -0.000230957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932644 RMS 0.000255822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919747 RMS 0.000128569 Search for a local minimum. Step number 13 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 11 12 13 DE= -1.09D-04 DEPred=-9.43D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.0363D+00 4.3770D-01 Trust test= 1.16D+00 RLast= 1.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00419 0.00423 0.00507 0.00664 0.01080 Eigenvalues --- 0.01571 0.02087 0.02857 0.03043 0.03621 Eigenvalues --- 0.03970 0.04471 0.04676 0.04817 0.04898 Eigenvalues --- 0.05049 0.05173 0.05623 0.06735 0.06894 Eigenvalues --- 0.07657 0.07679 0.07923 0.07963 0.08003 Eigenvalues --- 0.08502 0.08667 0.09100 0.09687 0.09981 Eigenvalues --- 0.10456 0.11917 0.12355 0.15993 0.16003 Eigenvalues --- 0.16658 0.18447 0.21112 0.25463 0.25684 Eigenvalues --- 0.27081 0.27199 0.27563 0.28622 0.29331 Eigenvalues --- 0.29767 0.30141 0.30699 0.31408 0.31437 Eigenvalues --- 0.31460 0.31551 0.31570 0.31577 0.31582 Eigenvalues --- 0.31586 0.31622 0.31946 0.32619 0.35542 Eigenvalues --- 0.36980 0.43333 0.57634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.07352675D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12291 -0.18061 -0.01520 0.07289 Iteration 1 RMS(Cart)= 0.00256590 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00008513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86109 0.00016 0.00016 0.00039 0.00056 2.86165 R2 2.53634 -0.00092 -0.00070 -0.00137 -0.00205 2.53429 R3 2.03797 -0.00016 -0.00019 -0.00024 -0.00044 2.03753 R4 2.93546 0.00004 -0.00068 0.00112 0.00045 2.93591 R5 2.09205 0.00003 0.00000 0.00016 0.00016 2.09222 R6 2.93789 -0.00002 -0.00026 -0.00028 -0.00056 2.93733 R7 2.86153 0.00008 0.00003 0.00035 0.00038 2.86191 R8 2.93404 0.00023 0.00002 0.00096 0.00099 2.93503 R9 2.09193 0.00007 0.00006 0.00027 0.00032 2.09225 R10 2.93731 0.00012 -0.00019 0.00045 0.00025 2.93756 R11 2.03782 -0.00014 -0.00015 -0.00022 -0.00036 2.03745 R12 2.09028 -0.00001 0.00020 -0.00023 -0.00003 2.09025 R13 2.94452 0.00000 0.00013 0.00050 0.00062 2.94514 R14 2.72765 0.00032 -0.00030 0.00105 0.00072 2.72837 R15 2.09071 -0.00007 -0.00028 -0.00014 -0.00042 2.09029 R16 2.73029 -0.00013 -0.00080 -0.00018 -0.00097 2.72932 R17 2.08401 -0.00005 -0.00004 -0.00011 -0.00015 2.08387 R18 2.08725 -0.00002 0.00005 -0.00008 -0.00003 2.08722 R19 2.92323 0.00001 -0.00031 -0.00012 -0.00047 2.92276 R20 2.08406 -0.00005 -0.00004 -0.00011 -0.00015 2.08391 R21 2.08664 0.00009 0.00015 0.00024 0.00038 2.08702 R22 2.72034 0.00035 0.00076 0.00016 0.00094 2.72128 R23 2.71951 0.00049 0.00062 0.00085 0.00150 2.72101 R24 2.07597 0.00038 0.00092 0.00005 0.00097 2.07694 R25 2.07420 0.00027 0.00004 0.00057 0.00061 2.07481 A1 2.00142 0.00008 -0.00008 -0.00011 -0.00021 2.00120 A2 2.07753 -0.00006 -0.00007 -0.00003 -0.00013 2.07740 A3 2.20421 -0.00003 0.00015 0.00023 0.00036 2.20457 A4 1.90395 -0.00018 -0.00170 0.00007 -0.00164 1.90231 A5 1.95831 0.00008 0.00015 0.00006 0.00022 1.95853 A6 1.87062 0.00004 0.00136 -0.00051 0.00085 1.87147 A7 1.92450 0.00004 0.00082 0.00125 0.00207 1.92657 A8 1.84897 0.00019 0.00058 0.00090 0.00151 1.85048 A9 1.95326 -0.00018 -0.00121 -0.00175 -0.00298 1.95028 A10 1.90314 -0.00017 -0.00135 -0.00064 -0.00201 1.90113 A11 1.95911 0.00005 -0.00011 -0.00038 -0.00048 1.95864 A12 1.87002 0.00006 0.00105 0.00113 0.00217 1.87220 A13 1.92448 0.00006 0.00067 0.00157 0.00224 1.92672 A14 1.84976 0.00018 0.00081 0.00032 0.00116 1.85092 A15 1.95305 -0.00017 -0.00103 -0.00197 -0.00302 1.95003 A16 2.00087 0.00010 -0.00004 0.00013 0.00009 2.00096 A17 2.20474 -0.00005 0.00012 -0.00003 0.00009 2.20482 A18 2.07757 -0.00005 -0.00004 -0.00014 -0.00018 2.07738 A19 1.95414 0.00009 0.00033 0.00053 0.00089 1.95502 A20 1.91378 -0.00002 0.00012 0.00027 0.00039 1.91417 A21 1.94930 -0.00004 -0.00153 0.00113 -0.00049 1.94881 A22 1.99436 -0.00006 0.00024 -0.00053 -0.00033 1.99403 A23 1.81504 -0.00007 0.00059 -0.00171 -0.00116 1.81388 A24 1.83187 0.00009 0.00016 0.00026 0.00057 1.83244 A25 1.91571 -0.00013 -0.00043 -0.00107 -0.00151 1.91420 A26 1.95533 0.00010 0.00029 0.00053 0.00084 1.95616 A27 1.94907 -0.00006 -0.00211 0.00127 -0.00095 1.94812 A28 1.99528 -0.00004 -0.00029 -0.00040 -0.00072 1.99456 A29 1.83174 0.00008 0.00048 -0.00061 0.00004 1.83178 A30 1.81090 0.00006 0.00208 0.00038 0.00242 1.81332 A31 1.92665 0.00000 0.00008 -0.00066 -0.00058 1.92606 A32 1.90679 0.00001 -0.00007 -0.00007 -0.00014 1.90664 A33 1.91858 -0.00011 -0.00024 -0.00007 -0.00031 1.91827 A34 1.85349 -0.00003 -0.00005 -0.00017 -0.00022 1.85327 A35 1.93378 0.00011 0.00012 0.00025 0.00036 1.93415 A36 1.92351 0.00003 0.00017 0.00072 0.00090 1.92441 A37 1.91792 -0.00003 0.00007 -0.00028 -0.00020 1.91772 A38 1.92618 -0.00001 -0.00007 0.00010 0.00003 1.92621 A39 1.90692 0.00000 0.00007 -0.00038 -0.00031 1.90661 A40 1.93386 0.00008 -0.00001 0.00058 0.00056 1.93442 A41 1.92435 -0.00003 0.00004 0.00010 0.00014 1.92449 A42 1.85361 -0.00002 -0.00010 -0.00013 -0.00023 1.85338 A43 1.90041 -0.00014 0.00059 -0.00090 0.00023 1.90064 A44 1.89982 0.00004 0.00068 -0.00022 0.00106 1.90088 A45 1.85526 -0.00010 0.00026 -0.00062 0.00013 1.85539 A46 1.91525 0.00001 -0.00300 0.00073 -0.00237 1.91288 A47 1.87292 0.00001 0.00152 -0.00093 0.00046 1.87339 A48 1.91416 0.00013 -0.00065 0.00178 0.00102 1.91518 A49 1.87528 -0.00014 -0.00001 -0.00149 -0.00161 1.87367 A50 2.02324 0.00008 0.00186 0.00036 0.00221 2.02546 D1 -0.98773 -0.00015 -0.00204 0.00352 0.00145 -0.98628 D2 -3.12555 -0.00013 -0.00199 0.00185 -0.00017 -3.12572 D3 1.00675 0.00001 -0.00151 0.00435 0.00284 1.00960 D4 2.16163 -0.00020 -0.00332 -0.00815 -0.01149 2.15014 D5 0.02381 -0.00018 -0.00327 -0.00983 -0.01311 0.01070 D6 -2.12707 -0.00004 -0.00279 -0.00732 -0.01010 -2.13717 D7 0.00123 -0.00003 0.00092 -0.00596 -0.00503 -0.00381 D8 -3.13525 -0.00001 -0.00388 0.00043 -0.00343 -3.13868 D9 3.13439 0.00002 0.00231 0.00671 0.00901 -3.13979 D10 -0.00208 0.00003 -0.00248 0.01309 0.01061 0.00853 D11 -3.11552 0.00004 0.00191 0.00143 0.00334 -3.11217 D12 0.93500 0.00006 0.00124 0.00151 0.00279 0.93778 D13 -1.08802 -0.00001 0.00187 0.00035 0.00214 -1.08588 D14 -0.95752 0.00005 0.00149 0.00238 0.00388 -0.95364 D15 3.09300 0.00007 0.00082 0.00246 0.00332 3.09632 D16 1.06998 -0.00001 0.00145 0.00130 0.00267 1.07265 D17 1.15918 -0.00003 0.00084 0.00152 0.00236 1.16153 D18 -1.07350 0.00000 0.00018 0.00160 0.00180 -1.07169 D19 -3.09651 -0.00008 0.00081 0.00044 0.00115 -3.09536 D20 -0.95640 0.00011 0.00092 -0.00007 0.00084 -0.95557 D21 -3.09420 0.00004 0.00093 -0.00068 0.00025 -3.09395 D22 1.15705 0.00007 0.00105 -0.00036 0.00069 1.15774 D23 1.07475 0.00002 -0.00011 0.00021 0.00009 1.07484 D24 -1.06305 -0.00005 -0.00009 -0.00040 -0.00050 -1.06355 D25 -3.09499 -0.00003 0.00003 -0.00008 -0.00005 -3.09504 D26 -3.11039 0.00010 0.00058 0.00131 0.00187 -3.10852 D27 1.03500 0.00002 0.00059 0.00070 0.00128 1.03628 D28 -0.99694 0.00005 0.00071 0.00102 0.00173 -0.99522 D29 0.98622 0.00019 0.00079 0.00501 0.00584 0.99206 D30 -2.16008 0.00017 0.00521 -0.00087 0.00436 -2.15573 D31 3.12399 0.00017 0.00062 0.00631 0.00695 3.13093 D32 -0.02232 0.00016 0.00504 0.00042 0.00547 -0.01685 D33 -1.00847 0.00003 -0.00001 0.00437 0.00435 -1.00412 D34 2.12840 0.00002 0.00440 -0.00151 0.00287 2.13128 D35 -0.93792 -0.00005 -0.00123 0.00058 -0.00068 -0.93859 D36 3.10892 0.00003 -0.00072 0.00156 0.00084 3.10976 D37 1.08600 -0.00007 -0.00213 -0.00008 -0.00212 1.08389 D38 -3.09637 -0.00004 -0.00062 0.00045 -0.00020 -3.09657 D39 0.95047 0.00005 -0.00011 0.00143 0.00131 0.95178 D40 -1.07245 -0.00005 -0.00152 -0.00021 -0.00164 -1.07409 D41 1.06991 0.00003 -0.00025 0.00175 0.00148 1.07139 D42 -1.16644 0.00011 0.00026 0.00272 0.00299 -1.16345 D43 3.09382 0.00001 -0.00115 0.00109 0.00004 3.09387 D44 3.09548 -0.00004 -0.00038 -0.00045 -0.00083 3.09464 D45 -1.15572 -0.00007 -0.00044 -0.00108 -0.00153 -1.15725 D46 0.95702 -0.00010 -0.00043 -0.00028 -0.00070 0.95632 D47 1.06516 0.00004 0.00028 -0.00040 -0.00012 1.06504 D48 3.09714 0.00001 0.00022 -0.00103 -0.00081 3.09633 D49 -1.07330 -0.00002 0.00024 -0.00023 0.00002 -1.07328 D50 -1.03325 -0.00004 -0.00046 -0.00141 -0.00186 -1.03511 D51 0.99874 -0.00008 -0.00052 -0.00204 -0.00255 0.99619 D52 3.11148 -0.00011 -0.00050 -0.00124 -0.00173 3.10976 D53 0.00220 -0.00002 0.00013 -0.00256 -0.00243 -0.00023 D54 2.21625 -0.00003 -0.00006 -0.00306 -0.00312 2.21313 D55 -2.09465 0.00007 0.00258 -0.00316 -0.00055 -2.09519 D56 -2.20791 -0.00008 -0.00060 -0.00308 -0.00369 -2.21160 D57 0.00614 -0.00009 -0.00080 -0.00358 -0.00438 0.00176 D58 1.97843 0.00001 0.00184 -0.00368 -0.00180 1.97662 D59 2.09839 -0.00002 -0.00153 -0.00093 -0.00248 2.09591 D60 -1.97075 -0.00003 -0.00172 -0.00143 -0.00317 -1.97392 D61 0.00154 0.00007 0.00092 -0.00153 -0.00060 0.00094 D62 1.81188 -0.00009 0.00364 -0.00016 0.00346 1.81534 D63 -2.36075 -0.00004 0.00358 0.00002 0.00356 -2.35720 D64 -0.26055 -0.00010 0.00421 -0.00124 0.00291 -0.25764 D65 -1.81652 0.00014 -0.00442 0.00477 0.00038 -1.81614 D66 0.25802 -0.00001 -0.00576 0.00378 -0.00190 0.25612 D67 2.35733 0.00001 -0.00487 0.00324 -0.00160 2.35573 D68 -0.00016 0.00000 -0.00012 -0.00094 -0.00107 -0.00123 D69 2.13309 0.00002 -0.00017 -0.00061 -0.00079 2.13230 D70 -2.10310 0.00003 -0.00028 -0.00036 -0.00064 -2.10375 D71 -2.13439 0.00000 -0.00014 -0.00023 -0.00037 -2.13476 D72 -0.00114 0.00002 -0.00019 0.00010 -0.00009 -0.00123 D73 2.04585 0.00003 -0.00030 0.00035 0.00006 2.04591 D74 2.10251 -0.00005 -0.00026 -0.00061 -0.00087 2.10164 D75 -2.04743 -0.00002 -0.00031 -0.00028 -0.00059 -2.04802 D76 -0.00044 -0.00001 -0.00041 -0.00003 -0.00044 -0.00088 D77 0.42642 0.00004 -0.00796 0.00347 -0.00444 0.42197 D78 -1.64223 -0.00006 -0.00573 0.00133 -0.00448 -1.64671 D79 2.42879 -0.00017 -0.00711 0.00104 -0.00601 2.42278 D80 -0.42513 -0.00004 0.00861 -0.00478 0.00377 -0.42136 D81 1.64423 -0.00003 0.00485 -0.00333 0.00157 1.64581 D82 -2.42589 0.00006 0.00672 -0.00272 0.00392 -2.42197 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.015321 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-1.071545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193761 0.501102 -0.057787 2 6 0 -0.684946 0.434215 0.052536 3 6 0 -1.661546 2.846850 -0.041335 4 6 0 -2.696560 1.743323 -0.108823 5 1 0 -2.757002 -0.417638 -0.092821 6 1 0 -3.739012 2.007790 -0.185061 7 6 0 -0.056019 1.207337 -1.139291 8 1 0 1.049176 1.164876 -1.124099 9 6 0 -0.640416 2.651046 -1.195126 10 1 0 0.123697 3.450608 -1.214276 11 1 0 -2.118679 3.853681 -0.097435 12 1 0 -0.312704 -0.608235 0.075443 13 6 0 -0.862674 2.650213 1.277594 14 1 0 -0.059725 3.402038 1.355423 15 1 0 -1.532433 2.824863 2.138326 16 6 0 -0.281798 1.217847 1.332948 17 1 0 0.815685 1.243457 1.437567 18 1 0 -0.663473 0.684350 2.221438 19 8 0 -0.409272 0.612186 -2.406390 20 8 0 -1.274832 2.746506 -2.489108 21 6 0 -1.418582 1.422790 -3.037206 22 1 0 -2.414585 1.026705 -2.794210 23 1 0 -1.170533 1.481816 -4.105130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514321 0.000000 3 C 2.405422 2.604490 0.000000 4 C 1.341091 2.405492 1.514458 0.000000 5 H 1.078217 2.245038 3.443771 2.161865 0.000000 6 H 2.161968 3.443822 2.245116 1.078175 2.618312 7 C 2.497671 1.553615 2.543861 2.884719 3.321288 8 H 3.477680 2.219350 3.368891 3.923764 4.249103 9 C 2.885945 2.544206 1.553152 2.496346 3.887394 10 H 3.925260 3.370066 2.219776 3.477168 4.951708 11 H 3.353653 3.710906 1.107170 2.188078 4.318755 12 H 2.187865 1.107154 3.710879 3.353587 2.457484 13 C 2.858971 2.538307 1.554489 2.471385 3.857231 14 H 3.868682 3.300968 2.196587 3.442129 4.895164 15 H 3.264985 3.283893 2.183592 2.752199 4.122062 16 C 2.470520 1.554369 2.538899 2.861102 3.291544 17 H 3.441503 2.196606 3.300711 3.870020 4.226750 18 H 2.751405 2.183384 3.285224 3.268790 3.309537 19 O 2.951725 2.480724 3.486460 3.433653 3.453256 20 O 3.434762 3.486346 2.480163 2.948465 4.236842 21 C 3.213620 3.325960 3.325993 3.211137 3.721283 22 H 2.795180 3.383291 3.385013 2.793627 3.082350 23 H 4.288331 4.315026 4.314956 4.285746 4.714174 6 7 8 9 10 6 H 0.000000 7 C 3.887894 0.000000 8 H 4.951670 1.106114 0.000000 9 C 3.321943 1.558504 2.251325 0.000000 10 H 4.249885 2.251708 2.467633 1.106135 0.000000 11 H 2.457737 3.513284 4.280071 2.199209 2.537331 12 H 4.318684 2.199492 2.537231 3.513496 4.281125 13 C 3.290196 2.928126 3.410209 2.482689 2.796959 14 H 4.225419 3.322698 3.518889 2.721487 2.576695 15 H 3.306770 3.941949 4.479250 3.455114 3.791341 16 C 3.857549 2.482550 2.794885 2.928110 3.411451 17 H 4.895140 2.720546 2.573486 3.321538 3.518897 18 H 4.123309 3.454999 3.789023 3.942250 4.480620 19 O 4.239008 1.443792 2.019111 2.382758 3.124393 20 O 3.453479 2.382552 3.125030 1.444294 2.019118 21 C 3.723084 2.346291 3.133102 2.346788 3.132690 22 H 3.086145 2.886904 3.847856 2.888464 3.848944 23 H 4.716002 3.180202 3.730161 3.180604 3.729371 11 12 13 14 15 11 H 0.000000 12 H 4.816650 0.000000 13 C 2.217337 3.516407 0.000000 14 H 2.560091 4.217183 1.102735 0.000000 15 H 2.529976 4.186811 1.104508 1.764919 0.000000 16 C 3.516780 2.217397 1.546659 2.195566 2.189799 17 H 4.216632 2.560743 2.195779 2.330786 2.916430 18 H 4.188013 2.529646 2.189781 2.915531 2.311665 19 O 4.331355 2.767354 4.234486 4.696456 5.178019 20 O 2.767311 4.330923 3.790408 4.084926 4.635261 21 C 3.878353 3.877707 4.520300 5.005907 5.363293 22 H 3.918156 3.914823 4.650139 5.329823 5.323671 23 H 4.752509 4.751987 5.516670 5.893962 6.396522 16 17 18 19 20 16 C 0.000000 17 H 1.102756 0.000000 18 H 1.104404 1.764926 0.000000 19 O 3.790215 4.083508 4.635367 0.000000 20 O 4.234504 4.695551 5.178368 2.304639 0.000000 21 C 4.520236 5.004769 5.363658 1.440039 1.439896 22 H 4.649596 5.328185 5.323563 2.084109 2.085627 23 H 5.516541 5.892654 6.396759 2.054627 2.054714 21 22 23 21 C 0.000000 22 H 1.099069 0.000000 23 H 1.097941 1.863680 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 0.603387 -0.669415 1.470121 2 6 0 0.724183 -1.302072 0.099602 3 6 0 0.723814 1.302417 0.097739 4 6 0 0.600496 0.671672 1.469065 5 1 0 0.524505 -1.307410 2.335737 6 1 0 0.526258 1.310900 2.334129 7 6 0 -0.428226 -0.779581 -0.801882 8 1 0 -0.405026 -1.234591 -1.809809 9 6 0 -0.428111 0.778922 -0.802985 10 1 0 -0.406620 1.233041 -1.811375 11 1 0 0.706309 2.408543 0.142502 12 1 0 0.706264 -2.408106 0.146065 13 6 0 2.040287 0.772910 -0.537050 14 1 0 2.156991 1.164751 -1.561191 15 1 0 2.901653 1.155344 0.038911 16 6 0 2.040139 -0.773749 -0.536948 17 1 0 2.155496 -1.166034 -1.561095 18 1 0 2.901832 -1.156321 0.038233 19 8 0 -1.722464 -1.152575 -0.281922 20 8 0 -1.722480 1.152063 -0.282063 21 6 0 -2.327357 -0.000133 0.334272 22 1 0 -2.110198 -0.001528 1.411672 23 1 0 -3.389580 -0.000324 0.056503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272194 1.1687006 1.0612518 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 388.0067086096 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000912 0.000690 -0.000216 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.114053853989 A.U. after 10 cycles NFock= 9 Conv=0.31D-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 0.000116052 -0.000332801 -0.000642555 2 6 0.000060949 -0.000036923 0.000009000 3 6 -0.000047373 0.000042446 -0.000060479 4 6 -0.000144639 0.000336410 0.000581986 5 1 0.000030835 -0.000029590 0.000148753 6 1 0.000013606 0.000043240 -0.000191791 7 6 -0.000018956 -0.000047053 0.000249754 8 1 -0.000013741 -0.000011202 -0.000026958 9 6 -0.000090336 -0.000051513 -0.000162648 10 1 -0.000032737 -0.000047705 0.000032935 11 1 -0.000009597 -0.000010976 0.000051304 12 1 0.000002361 0.000009594 0.000042736 13 6 0.000044692 0.000009428 0.000007382 14 1 -0.000007773 0.000007977 -0.000007183 15 1 0.000010982 0.000003389 -0.000033661 16 6 0.000018758 0.000071569 -0.000025735 17 1 -0.000017216 0.000004259 0.000004406 18 1 0.000007172 -0.000011724 0.000022968 19 8 0.000159463 0.000024227 -0.000160010 20 8 0.000113571 0.000031787 -0.000105404 21 6 -0.000133231 -0.000145770 0.000399342 22 1 -0.000114211 0.000091638 -0.000088652 23 1 0.000051371 0.000049293 -0.000045492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642555 RMS 0.000148438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359690 RMS 0.000053419 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -8.30D-06 DEPred=-1.07D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 4.0363D+00 1.0511D-01 Trust test= 7.75D-01 RLast= 3.50D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00417 0.00449 0.00537 0.00633 0.01083 Eigenvalues --- 0.01623 0.02086 0.02863 0.03074 0.03622 Eigenvalues --- 0.03951 0.04471 0.04676 0.04802 0.04877 Eigenvalues --- 0.05047 0.05177 0.05658 0.06734 0.06943 Eigenvalues --- 0.07571 0.07683 0.07878 0.07939 0.07967 Eigenvalues --- 0.08330 0.08689 0.09056 0.09514 0.10263 Eigenvalues --- 0.10578 0.11928 0.12338 0.15969 0.16002 Eigenvalues --- 0.16646 0.18461 0.21273 0.25537 0.25658 Eigenvalues --- 0.27092 0.27219 0.27527 0.28679 0.29334 Eigenvalues --- 0.29772 0.30164 0.30818 0.31390 0.31437 Eigenvalues --- 0.31459 0.31542 0.31561 0.31578 0.31582 Eigenvalues --- 0.31593 0.31625 0.32003 0.32653 0.35611 Eigenvalues --- 0.36776 0.42784 0.61487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.62579864D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63331 0.51186 -0.16667 -0.01809 0.03959 Iteration 1 RMS(Cart)= 0.00105471 RMS(Int)= 0.00004195 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00004185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86165 0.00001 -0.00011 0.00026 0.00015 2.86180 R2 2.53429 0.00036 0.00014 -0.00023 -0.00008 2.53421 R3 2.03753 0.00000 0.00006 -0.00019 -0.00012 2.03741 R4 2.93591 -0.00014 -0.00078 0.00043 -0.00035 2.93556 R5 2.09222 -0.00001 -0.00005 0.00006 0.00001 2.09222 R6 2.93733 0.00005 0.00004 0.00015 0.00018 2.93751 R7 2.86191 -0.00004 -0.00017 0.00017 0.00001 2.86192 R8 2.93503 0.00002 -0.00059 0.00102 0.00044 2.93547 R9 2.09225 -0.00001 -0.00005 0.00011 0.00006 2.09230 R10 2.93756 -0.00001 -0.00012 0.00002 -0.00011 2.93745 R11 2.03745 0.00001 0.00006 -0.00016 -0.00010 2.03736 R12 2.09025 -0.00001 0.00018 -0.00026 -0.00008 2.09017 R13 2.94514 0.00003 0.00004 0.00041 0.00044 2.94559 R14 2.72837 0.00004 -0.00038 0.00097 0.00057 2.72894 R15 2.09029 -0.00006 0.00008 -0.00020 -0.00012 2.09017 R16 2.72932 -0.00007 0.00001 -0.00019 -0.00017 2.72915 R17 2.08387 0.00000 0.00005 -0.00009 -0.00005 2.08382 R18 2.08722 -0.00003 0.00005 -0.00014 -0.00009 2.08713 R19 2.92276 0.00002 -0.00013 -0.00008 -0.00023 2.92253 R20 2.08391 -0.00002 0.00002 -0.00012 -0.00010 2.08381 R21 2.08702 0.00002 -0.00003 0.00016 0.00013 2.08715 R22 2.72128 0.00004 -0.00004 0.00002 -0.00001 2.72127 R23 2.72101 -0.00007 -0.00001 0.00033 0.00033 2.72134 R24 2.07694 0.00005 -0.00013 0.00003 -0.00010 2.07684 R25 2.07481 0.00006 -0.00009 0.00052 0.00043 2.07524 A1 2.00120 -0.00004 0.00003 -0.00013 -0.00010 2.00110 A2 2.07740 -0.00003 0.00007 -0.00026 -0.00018 2.07722 A3 2.20457 0.00007 -0.00011 0.00041 0.00029 2.20486 A4 1.90231 -0.00003 -0.00047 -0.00083 -0.00131 1.90100 A5 1.95853 -0.00001 0.00006 0.00009 0.00015 1.95868 A6 1.87147 0.00006 0.00053 0.00055 0.00108 1.87256 A7 1.92657 0.00003 -0.00035 0.00098 0.00063 1.92719 A8 1.85048 -0.00005 -0.00011 0.00040 0.00030 1.85078 A9 1.95028 0.00001 0.00035 -0.00119 -0.00086 1.94942 A10 1.90113 -0.00002 0.00006 0.00043 0.00048 1.90161 A11 1.95864 -0.00002 0.00005 -0.00019 -0.00014 1.95850 A12 1.87220 0.00005 -0.00017 -0.00001 -0.00018 1.87201 A13 1.92672 0.00005 -0.00039 0.00116 0.00077 1.92749 A14 1.85092 -0.00005 0.00003 -0.00014 -0.00010 1.85083 A15 1.95003 -0.00001 0.00043 -0.00125 -0.00084 1.94920 A16 2.00096 -0.00003 -0.00006 0.00014 0.00006 2.00102 A17 2.20482 0.00006 -0.00001 0.00020 0.00016 2.20499 A18 2.07738 -0.00003 0.00012 -0.00030 -0.00021 2.07717 A19 1.95502 0.00000 -0.00013 0.00068 0.00057 1.95559 A20 1.91417 0.00005 -0.00010 -0.00005 -0.00015 1.91402 A21 1.94881 -0.00001 -0.00057 0.00052 -0.00010 1.94871 A22 1.99403 -0.00003 0.00052 -0.00027 0.00024 1.99427 A23 1.81388 0.00001 0.00061 -0.00105 -0.00045 1.81343 A24 1.83244 -0.00002 -0.00035 0.00011 -0.00017 1.83226 A25 1.91420 0.00001 0.00023 -0.00030 -0.00007 1.91413 A26 1.95616 -0.00001 -0.00024 -0.00010 -0.00033 1.95584 A27 1.94812 0.00001 -0.00056 0.00129 0.00067 1.94879 A28 1.99456 -0.00004 0.00042 -0.00077 -0.00038 1.99418 A29 1.83178 0.00004 0.00005 -0.00013 0.00001 1.83179 A30 1.81332 -0.00001 0.00007 0.00012 0.00017 1.81349 A31 1.92606 -0.00001 0.00026 -0.00025 0.00002 1.92608 A32 1.90664 -0.00003 0.00002 -0.00022 -0.00021 1.90644 A33 1.91827 0.00002 -0.00007 -0.00031 -0.00037 1.91790 A34 1.85327 0.00000 0.00005 -0.00005 0.00000 1.85326 A35 1.93415 -0.00001 -0.00005 0.00039 0.00034 1.93449 A36 1.92441 0.00001 -0.00021 0.00044 0.00023 1.92464 A37 1.91772 0.00002 0.00010 0.00029 0.00040 1.91811 A38 1.92621 -0.00001 -0.00002 -0.00021 -0.00023 1.92598 A39 1.90661 0.00001 0.00012 -0.00011 0.00001 1.90661 A40 1.93442 -0.00001 -0.00019 0.00007 -0.00012 1.93429 A41 1.92449 0.00000 -0.00004 0.00014 0.00010 1.92459 A42 1.85338 0.00000 0.00003 -0.00020 -0.00017 1.85321 A43 1.90064 -0.00007 0.00014 -0.00079 -0.00039 1.90025 A44 1.90088 -0.00004 -0.00027 -0.00036 -0.00034 1.90055 A45 1.85539 0.00004 -0.00050 0.00017 -0.00009 1.85530 A46 1.91288 0.00019 -0.00115 0.00260 0.00140 1.91428 A47 1.87339 -0.00007 0.00127 -0.00167 -0.00046 1.87292 A48 1.91518 -0.00003 -0.00012 0.00014 -0.00004 1.91514 A49 1.87367 -0.00011 0.00056 -0.00143 -0.00092 1.87275 A50 2.02546 -0.00002 -0.00005 0.00011 0.00006 2.02552 D1 -0.98628 -0.00009 -0.00204 -0.00284 -0.00489 -0.99117 D2 -3.12572 -0.00009 -0.00130 -0.00355 -0.00486 -3.13058 D3 1.00960 -0.00013 -0.00213 -0.00249 -0.00463 1.00497 D4 2.15014 0.00004 0.00201 0.00071 0.00271 2.15284 D5 0.01070 0.00004 0.00275 -0.00001 0.00274 0.01344 D6 -2.13717 -0.00001 0.00191 0.00105 0.00297 -2.13420 D7 -0.00381 0.00011 0.00275 0.00321 0.00597 0.00216 D8 -3.13868 -0.00001 -0.00184 -0.00343 -0.00526 3.13925 D9 -3.13979 -0.00003 -0.00163 -0.00063 -0.00227 3.14112 D10 0.00853 -0.00015 -0.00623 -0.00727 -0.01350 -0.00497 D11 -3.11217 0.00004 0.00030 0.00108 0.00138 -3.11080 D12 0.93778 0.00003 -0.00021 0.00094 0.00074 0.93853 D13 -1.08588 0.00004 0.00062 0.00053 0.00111 -1.08477 D14 -0.95364 0.00001 -0.00018 0.00127 0.00109 -0.95255 D15 3.09632 0.00001 -0.00069 0.00114 0.00046 3.09677 D16 1.07265 0.00001 0.00014 0.00073 0.00082 1.07347 D17 1.16153 0.00001 -0.00003 0.00062 0.00059 1.16213 D18 -1.07169 0.00000 -0.00054 0.00049 -0.00004 -1.07173 D19 -3.09536 0.00001 0.00029 0.00008 0.00032 -3.09504 D20 -0.95557 0.00001 0.00011 -0.00027 -0.00017 -0.95573 D21 -3.09395 0.00002 0.00029 -0.00042 -0.00013 -3.09408 D22 1.15774 0.00003 0.00020 0.00001 0.00021 1.15795 D23 1.07484 -0.00002 -0.00024 -0.00077 -0.00101 1.07383 D24 -1.06355 -0.00001 -0.00006 -0.00092 -0.00097 -1.06452 D25 -3.09504 -0.00001 -0.00015 -0.00049 -0.00064 -3.09568 D26 -3.10852 -0.00001 -0.00054 0.00000 -0.00055 -3.10907 D27 1.03628 -0.00001 -0.00036 -0.00014 -0.00051 1.03577 D28 -0.99522 0.00000 -0.00045 0.00028 -0.00017 -0.99539 D29 0.99206 -0.00008 -0.00188 -0.00206 -0.00392 0.98814 D30 -2.15573 0.00003 0.00235 0.00406 0.00642 -2.14930 D31 3.13093 -0.00004 -0.00229 -0.00041 -0.00269 3.12824 D32 -0.01685 0.00007 0.00193 0.00571 0.00765 -0.00920 D33 -1.00412 -0.00004 -0.00184 -0.00211 -0.00396 -1.00808 D34 2.13128 0.00007 0.00238 0.00401 0.00639 2.13766 D35 -0.93859 -0.00005 -0.00044 0.00041 -0.00004 -0.93864 D36 3.10976 0.00000 -0.00099 0.00175 0.00076 3.11052 D37 1.08389 0.00001 -0.00055 0.00083 0.00032 1.08421 D38 -3.09657 -0.00005 -0.00028 -0.00040 -0.00070 -3.09727 D39 0.95178 0.00000 -0.00083 0.00094 0.00010 0.95189 D40 -1.07409 0.00001 -0.00040 0.00002 -0.00034 -1.07443 D41 1.07139 -0.00003 -0.00060 0.00054 -0.00007 1.07131 D42 -1.16345 0.00002 -0.00115 0.00188 0.00073 -1.16271 D43 3.09387 0.00003 -0.00071 0.00096 0.00030 3.09416 D44 3.09464 0.00000 -0.00004 -0.00049 -0.00053 3.09411 D45 -1.15725 -0.00001 0.00018 -0.00082 -0.00065 -1.15789 D46 0.95632 0.00000 -0.00011 -0.00062 -0.00072 0.95560 D47 1.06504 0.00003 -0.00004 -0.00092 -0.00095 1.06409 D48 3.09633 0.00001 0.00018 -0.00125 -0.00107 3.09527 D49 -1.07328 0.00002 -0.00011 -0.00104 -0.00115 -1.07442 D50 -1.03511 0.00000 0.00018 -0.00154 -0.00136 -1.03647 D51 0.99619 -0.00001 0.00039 -0.00187 -0.00147 0.99471 D52 3.10976 0.00000 0.00010 -0.00166 -0.00155 3.10821 D53 -0.00023 0.00003 0.00094 -0.00024 0.00069 0.00047 D54 2.21313 0.00000 0.00113 -0.00123 -0.00010 2.21303 D55 -2.09519 -0.00001 0.00145 -0.00154 -0.00007 -2.09526 D56 -2.21160 0.00001 0.00078 -0.00091 -0.00013 -2.21173 D57 0.00176 -0.00002 0.00098 -0.00190 -0.00093 0.00083 D58 1.97662 -0.00003 0.00130 -0.00221 -0.00089 1.97573 D59 2.09591 0.00003 0.00000 0.00040 0.00040 2.09631 D60 -1.97392 0.00000 0.00020 -0.00059 -0.00039 -1.97432 D61 0.00094 -0.00001 0.00052 -0.00089 -0.00036 0.00058 D62 1.81534 0.00000 -0.00107 -0.00013 -0.00120 1.81414 D63 -2.35720 0.00000 -0.00115 0.00032 -0.00085 -2.35805 D64 -0.25764 -0.00004 -0.00044 -0.00040 -0.00087 -0.25850 D65 -1.81614 0.00003 -0.00050 0.00165 0.00117 -1.81498 D66 0.25612 0.00007 -0.00049 0.00189 0.00144 0.25756 D67 2.35573 0.00004 0.00006 0.00102 0.00110 2.35683 D68 -0.00123 0.00002 0.00055 0.00116 0.00172 0.00049 D69 2.13230 0.00001 0.00047 0.00114 0.00162 2.13391 D70 -2.10375 0.00000 0.00036 0.00103 0.00139 -2.10236 D71 -2.13476 0.00002 0.00030 0.00142 0.00172 -2.13304 D72 -0.00123 0.00001 0.00022 0.00140 0.00162 0.00039 D73 2.04591 0.00000 0.00011 0.00129 0.00139 2.04730 D74 2.10164 0.00001 0.00040 0.00097 0.00137 2.10301 D75 -2.04802 0.00000 0.00032 0.00095 0.00127 -2.04675 D76 -0.00088 -0.00001 0.00021 0.00083 0.00104 0.00016 D77 0.42197 0.00010 0.00016 0.00163 0.00181 0.42379 D78 -1.64671 0.00002 0.00122 0.00000 0.00118 -1.64553 D79 2.42278 -0.00004 0.00117 -0.00070 0.00050 2.42328 D80 -0.42136 -0.00011 0.00033 -0.00240 -0.00210 -0.42346 D81 1.64581 0.00012 -0.00139 0.00086 -0.00051 1.64530 D82 -2.42197 0.00000 -0.00116 0.00010 -0.00109 -2.42307 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007089 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-5.199370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193355 0.500932 -0.060699 2 6 0 -0.684648 0.434317 0.052337 3 6 0 -1.661586 2.846767 -0.040806 4 6 0 -2.696556 1.743123 -0.107137 5 1 0 -2.756379 -0.417935 -0.093834 6 1 0 -3.738532 2.007629 -0.188812 7 6 0 -0.055663 1.207450 -1.139214 8 1 0 1.049501 1.165127 -1.124565 9 6 0 -0.640693 2.651151 -1.195152 10 1 0 0.123369 3.450682 -1.213958 11 1 0 -2.119096 3.853520 -0.095774 12 1 0 -0.312127 -0.608014 0.076273 13 6 0 -0.862026 2.650555 1.277702 14 1 0 -0.058701 3.402037 1.354606 15 1 0 -1.531292 2.826172 2.138558 16 6 0 -0.282281 1.217867 1.333163 17 1 0 0.815087 1.242787 1.438596 18 1 0 -0.664789 0.684404 2.221402 19 8 0 -0.408898 0.612165 -2.406599 20 8 0 -1.274696 2.746457 -2.489245 21 6 0 -1.419331 1.422217 -3.036310 22 1 0 -2.415465 1.026949 -2.792763 23 1 0 -1.171839 1.481366 -4.104591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514402 0.000000 3 C 2.405435 2.604418 0.000000 4 C 1.341047 2.405448 1.514461 0.000000 5 H 1.078151 2.244943 3.443786 2.161928 0.000000 6 H 2.161972 3.443787 2.244942 1.078123 2.618589 7 C 2.496416 1.553432 2.544179 2.885558 3.320929 8 H 3.476936 2.219562 3.369338 3.924561 4.248908 9 C 2.884647 2.544113 1.553384 2.496970 3.886942 10 H 3.924060 3.369696 2.219699 3.477468 4.951144 11 H 3.353594 3.710866 1.107199 2.188004 4.318734 12 H 2.188044 1.107158 3.710829 3.353652 2.457526 13 C 2.860880 2.538640 1.554432 2.471176 3.858150 14 H 3.869916 3.300769 2.196529 3.441942 4.895675 15 H 3.268302 3.284828 2.183352 2.752086 4.124154 16 C 2.471649 1.554466 2.538422 2.859909 3.291402 17 H 3.442232 2.196485 3.300802 3.869272 4.226312 18 H 2.752846 2.183525 3.284357 3.266659 3.309112 19 O 2.949561 2.480733 3.487069 3.435109 3.452631 20 O 3.432806 3.486228 2.480846 2.950051 4.236361 21 C 3.209695 3.324973 3.325819 3.211594 3.719143 22 H 2.791093 3.382533 3.384278 2.793654 3.080281 23 H 4.284602 4.314362 4.314918 4.286364 4.712143 6 7 8 9 10 6 H 0.000000 7 C 3.886783 0.000000 8 H 4.950829 1.106071 0.000000 9 C 3.320158 1.558737 2.251667 0.000000 10 H 4.248248 2.251606 2.467685 1.106072 0.000000 11 H 2.457345 3.514002 4.280873 2.200000 2.537965 12 H 4.318808 2.199793 2.537730 3.513777 4.281047 13 C 3.292158 2.928183 3.410472 2.482739 2.796350 14 H 4.227017 3.321952 3.518262 2.720995 2.575469 15 H 3.310373 3.942275 4.479680 3.455057 3.790420 16 C 3.858212 2.482763 2.795863 2.928334 3.411428 17 H 4.895804 2.721132 2.575029 3.322562 3.519847 18 H 4.124070 3.455193 3.790169 3.942273 4.480535 19 O 4.237023 1.444093 2.018987 2.383023 3.124560 20 O 3.450847 2.382681 3.124875 1.444202 2.019127 21 C 3.718823 2.346207 3.133049 2.346576 3.132979 22 H 3.081039 2.887121 3.848112 2.887942 3.848738 23 H 4.711496 3.180305 3.730271 3.180464 3.729816 11 12 13 14 15 11 H 0.000000 12 H 4.816640 0.000000 13 C 2.216706 3.516261 0.000000 14 H 2.559818 4.216500 1.102710 0.000000 15 H 2.528477 4.187244 1.104460 1.764858 0.000000 16 C 3.516023 2.216867 1.546537 2.195689 2.189825 17 H 4.216593 2.559688 2.195543 2.330863 2.915913 18 H 4.186599 2.529089 2.189800 2.916198 2.311896 19 O 4.332560 2.768186 4.234907 4.696029 5.178808 20 O 2.768989 4.331384 3.790696 4.084558 4.635596 21 C 3.879131 3.877616 4.519967 5.005112 5.363103 22 H 3.918046 3.915162 4.649511 5.328794 5.323240 23 H 4.753423 4.752288 5.516527 5.893292 6.396453 16 17 18 19 20 16 C 0.000000 17 H 1.102704 0.000000 18 H 1.104474 1.764826 0.000000 19 O 3.790610 4.084281 4.635633 0.000000 20 O 4.234652 4.696398 5.178247 2.304699 0.000000 21 C 4.519616 5.004958 5.362578 1.440033 1.440073 22 H 4.648675 5.327988 5.322035 2.085061 2.085710 23 H 5.516332 5.893363 6.396127 2.054451 2.054356 21 22 23 21 C 0.000000 22 H 1.099016 0.000000 23 H 1.098169 1.863865 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 0.599830 -0.669962 1.469869 2 6 0 0.723587 -1.302263 0.099361 3 6 0 0.724695 1.302155 0.098271 4 6 0 0.601919 0.671084 1.469499 5 1 0 0.522385 -1.308325 2.335261 6 1 0 0.522173 1.310263 2.334044 7 6 0 -0.428113 -0.779328 -0.802458 8 1 0 -0.405268 -1.234042 -1.810479 9 6 0 -0.427650 0.779410 -0.802750 10 1 0 -0.405372 1.233643 -1.811001 11 1 0 0.708624 2.408309 0.143594 12 1 0 0.706367 -2.408330 0.145382 13 6 0 2.040814 0.772505 -0.536992 14 1 0 2.157017 1.164034 -1.561283 15 1 0 2.902283 1.155311 0.038475 16 6 0 2.040298 -0.774032 -0.535940 17 1 0 2.156641 -1.166829 -1.559722 18 1 0 2.901444 -1.156584 0.040207 19 8 0 -1.722911 -1.152139 -0.282927 20 8 0 -1.722186 1.152560 -0.282505 21 6 0 -2.326589 0.000263 0.334519 22 1 0 -2.109181 -0.000565 1.411816 23 1 0 -3.389083 0.000757 0.056883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271178 1.1687755 1.0613282 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 388.0076516558 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000152 0.000170 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.114056141722 A.U. after 9 cycles NFock= 8 Conv=0.77D-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 0.000132099 -0.000354204 0.000313170 2 6 0.000041521 -0.000029617 -0.000069747 3 6 -0.000046032 0.000075003 0.000073021 4 6 -0.000056441 0.000378528 -0.000421844 5 1 0.000016184 -0.000046214 -0.000070442 6 1 -0.000044520 0.000037965 0.000119468 7 6 -0.000027564 -0.000023116 0.000082468 8 1 -0.000014850 0.000010752 0.000004180 9 6 -0.000095988 -0.000105105 -0.000035987 10 1 -0.000026873 -0.000012572 0.000015256 11 1 0.000015154 -0.000023239 -0.000048689 12 1 -0.000011119 0.000004529 -0.000015412 13 6 0.000014689 -0.000027576 -0.000028617 14 1 0.000014500 -0.000001216 0.000003084 15 1 0.000009858 -0.000004002 0.000008028 16 6 -0.000000047 0.000012687 -0.000021625 17 1 0.000020769 -0.000001396 0.000001569 18 1 -0.000002321 0.000003955 -0.000014887 19 8 0.000041616 0.000143469 -0.000024073 20 8 0.000073252 -0.000073134 -0.000010768 21 6 -0.000000994 -0.000000493 0.000171518 22 1 -0.000049325 0.000035977 -0.000046229 23 1 -0.000003568 -0.000000981 0.000016560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421844 RMS 0.000102040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394266 RMS 0.000044564 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -2.29D-06 DEPred=-5.20D-06 R= 4.40D-01 Trust test= 4.40D-01 RLast= 2.44D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00411 0.00419 0.00603 0.00660 0.01331 Eigenvalues --- 0.02082 0.02278 0.02846 0.03078 0.03647 Eigenvalues --- 0.03929 0.04490 0.04673 0.04830 0.04884 Eigenvalues --- 0.05048 0.05174 0.05650 0.06738 0.06932 Eigenvalues --- 0.07533 0.07690 0.07813 0.07924 0.07968 Eigenvalues --- 0.08229 0.08671 0.09011 0.09453 0.10186 Eigenvalues --- 0.10476 0.11827 0.12325 0.15948 0.16001 Eigenvalues --- 0.16644 0.18475 0.21511 0.25389 0.25694 Eigenvalues --- 0.27188 0.27218 0.27477 0.28718 0.29320 Eigenvalues --- 0.29764 0.29899 0.30895 0.31380 0.31418 Eigenvalues --- 0.31463 0.31545 0.31565 0.31578 0.31586 Eigenvalues --- 0.31588 0.31619 0.31888 0.32635 0.35587 Eigenvalues --- 0.36652 0.42512 0.62695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.21850828D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63787 0.29371 0.09138 -0.03419 0.01123 Iteration 1 RMS(Cart)= 0.00086539 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 -0.00003 -0.00011 0.00003 -0.00008 2.86173 R2 2.53421 0.00039 0.00012 0.00039 0.00051 2.53473 R3 2.03741 0.00003 0.00006 0.00000 0.00006 2.03747 R4 2.93556 -0.00007 0.00001 -0.00021 -0.00020 2.93536 R5 2.09222 -0.00001 -0.00001 -0.00001 -0.00003 2.09220 R6 2.93751 -0.00002 -0.00003 -0.00004 -0.00006 2.93745 R7 2.86192 -0.00005 -0.00003 -0.00012 -0.00015 2.86177 R8 2.93547 -0.00009 -0.00026 -0.00008 -0.00034 2.93513 R9 2.09230 -0.00002 -0.00004 -0.00002 -0.00006 2.09224 R10 2.93745 0.00003 0.00001 0.00009 0.00010 2.93755 R11 2.03736 0.00004 0.00005 0.00003 0.00007 2.03743 R12 2.09017 -0.00002 0.00006 -0.00009 -0.00003 2.09014 R13 2.94559 -0.00003 -0.00017 0.00012 -0.00006 2.94553 R14 2.72894 -0.00007 -0.00037 0.00038 0.00001 2.72895 R15 2.09017 -0.00003 0.00005 -0.00007 -0.00002 2.09015 R16 2.72915 -0.00009 0.00001 0.00003 0.00005 2.72919 R17 2.08382 0.00001 0.00003 0.00001 0.00003 2.08385 R18 2.08713 0.00000 0.00004 -0.00005 -0.00001 2.08711 R19 2.92253 0.00002 0.00011 -0.00012 -0.00001 2.92252 R20 2.08381 0.00002 0.00005 -0.00001 0.00004 2.08384 R21 2.08715 -0.00001 -0.00007 0.00004 -0.00003 2.08712 R22 2.72127 -0.00004 0.00001 0.00001 0.00001 2.72128 R23 2.72134 -0.00012 -0.00024 0.00007 -0.00017 2.72117 R24 2.07684 0.00002 0.00005 -0.00009 -0.00004 2.07680 R25 2.07524 -0.00002 -0.00023 0.00024 0.00002 2.07526 A1 2.00110 -0.00004 0.00005 -0.00006 -0.00001 2.00109 A2 2.07722 -0.00001 0.00007 -0.00014 -0.00006 2.07716 A3 2.20486 0.00006 -0.00013 0.00020 0.00008 2.20494 A4 1.90100 0.00001 0.00049 -0.00013 0.00036 1.90136 A5 1.95868 -0.00003 -0.00007 0.00008 0.00001 1.95868 A6 1.87256 0.00003 -0.00036 0.00009 -0.00028 1.87228 A7 1.92719 0.00003 -0.00033 0.00025 -0.00008 1.92711 A8 1.85078 -0.00007 -0.00018 -0.00009 -0.00027 1.85051 A9 1.94942 0.00002 0.00045 -0.00021 0.00025 1.94967 A10 1.90161 -0.00001 -0.00015 -0.00002 -0.00017 1.90144 A11 1.95850 -0.00002 0.00008 -0.00002 0.00006 1.95856 A12 1.87201 0.00004 -0.00001 0.00025 0.00024 1.87226 A13 1.92749 0.00001 -0.00040 0.00024 -0.00016 1.92733 A14 1.85083 -0.00007 0.00003 -0.00034 -0.00031 1.85052 A15 1.94920 0.00004 0.00045 -0.00014 0.00032 1.94951 A16 2.00102 -0.00004 -0.00003 0.00004 0.00001 2.00103 A17 2.20499 0.00005 -0.00005 0.00010 0.00005 2.20504 A18 2.07717 -0.00001 0.00009 -0.00014 -0.00005 2.07712 A19 1.95559 -0.00002 -0.00024 0.00010 -0.00014 1.95544 A20 1.91402 0.00004 0.00003 0.00015 0.00018 1.91419 A21 1.94871 0.00001 0.00011 0.00033 0.00043 1.94915 A22 1.99427 -0.00002 -0.00001 -0.00007 -0.00008 1.99420 A23 1.81343 0.00002 0.00021 -0.00022 -0.00002 1.81341 A24 1.83226 -0.00004 -0.00006 -0.00031 -0.00038 1.83188 A25 1.91413 0.00004 0.00010 -0.00005 0.00006 1.91419 A26 1.95584 -0.00002 0.00014 -0.00037 -0.00023 1.95561 A27 1.94879 -0.00001 -0.00025 0.00071 0.00047 1.94926 A28 1.99418 -0.00002 0.00020 -0.00020 0.00000 1.99418 A29 1.83179 0.00001 -0.00009 0.00004 -0.00005 1.83174 A30 1.81349 0.00000 -0.00015 -0.00006 -0.00021 1.81328 A31 1.92608 0.00000 0.00004 -0.00011 -0.00007 1.92601 A32 1.90644 0.00000 0.00009 0.00002 0.00010 1.90654 A33 1.91790 0.00003 0.00014 0.00005 0.00019 1.91809 A34 1.85326 0.00000 0.00001 -0.00002 -0.00001 1.85326 A35 1.93449 -0.00003 -0.00014 -0.00002 -0.00016 1.93433 A36 1.92464 0.00000 -0.00014 0.00008 -0.00006 1.92458 A37 1.91811 0.00002 -0.00013 0.00009 -0.00004 1.91807 A38 1.92598 -0.00001 0.00008 -0.00001 0.00007 1.92605 A39 1.90661 -0.00001 0.00003 -0.00008 -0.00005 1.90656 A40 1.93429 -0.00002 0.00001 0.00003 0.00003 1.93433 A41 1.92459 0.00001 -0.00004 0.00000 -0.00005 1.92454 A42 1.85321 0.00001 0.00007 -0.00002 0.00004 1.85325 A43 1.90025 0.00001 -0.00014 -0.00006 -0.00021 1.90005 A44 1.90055 0.00000 -0.00015 -0.00033 -0.00049 1.90006 A45 1.85530 -0.00001 -0.00030 -0.00034 -0.00065 1.85466 A46 1.91428 0.00009 -0.00044 0.00114 0.00070 1.91498 A47 1.87292 -0.00003 0.00014 -0.00017 -0.00003 1.87289 A48 1.91514 0.00000 0.00002 0.00032 0.00034 1.91548 A49 1.87275 -0.00003 0.00044 -0.00055 -0.00010 1.87264 A50 2.02552 -0.00003 0.00011 -0.00044 -0.00033 2.02520 D1 -0.99117 0.00008 0.00152 0.00022 0.00173 -0.98943 D2 -3.13058 0.00005 0.00164 -0.00006 0.00158 -3.12900 D3 1.00497 0.00002 0.00137 0.00009 0.00145 1.00643 D4 2.15284 0.00002 -0.00022 -0.00074 -0.00095 2.15189 D5 0.01344 -0.00001 -0.00009 -0.00101 -0.00111 0.01233 D6 -2.13420 -0.00004 -0.00037 -0.00087 -0.00123 -2.13543 D7 0.00216 -0.00006 -0.00172 -0.00038 -0.00210 0.00006 D8 3.13925 0.00002 0.00188 0.00023 0.00211 3.14136 D9 3.14112 0.00000 0.00016 0.00066 0.00082 -3.14124 D10 -0.00497 0.00009 0.00376 0.00127 0.00503 0.00005 D11 -3.11080 0.00000 -0.00062 0.00044 -0.00017 -3.11097 D12 0.93853 0.00001 -0.00044 0.00034 -0.00010 0.93843 D13 -1.08477 0.00003 -0.00044 0.00044 -0.00001 -1.08478 D14 -0.95255 0.00000 -0.00060 0.00062 0.00002 -0.95253 D15 3.09677 0.00000 -0.00042 0.00052 0.00010 3.09687 D16 1.07347 0.00002 -0.00042 0.00061 0.00019 1.07367 D17 1.16213 0.00000 -0.00034 0.00045 0.00011 1.16224 D18 -1.07173 0.00000 -0.00016 0.00035 0.00018 -1.07155 D19 -3.09504 0.00002 -0.00017 0.00045 0.00028 -3.09475 D20 -0.95573 -0.00001 0.00003 0.00004 0.00008 -0.95566 D21 -3.09408 0.00000 0.00006 -0.00004 0.00002 -3.09406 D22 1.15795 0.00000 -0.00009 0.00004 -0.00004 1.15791 D23 1.07383 -0.00002 0.00034 -0.00011 0.00022 1.07405 D24 -1.06452 -0.00001 0.00036 -0.00020 0.00017 -1.06435 D25 -3.09568 -0.00001 0.00022 -0.00011 0.00011 -3.09557 D26 -3.10907 -0.00001 0.00008 0.00001 0.00010 -3.10897 D27 1.03577 0.00000 0.00011 -0.00007 0.00004 1.03581 D28 -0.99539 0.00000 -0.00004 0.00001 -0.00002 -0.99541 D29 0.98814 0.00002 0.00107 0.00022 0.00129 0.98943 D30 -2.14930 -0.00005 -0.00225 -0.00034 -0.00259 -2.15189 D31 3.12824 0.00002 0.00050 0.00051 0.00101 3.12925 D32 -0.00920 -0.00006 -0.00281 -0.00005 -0.00287 -0.01207 D33 -1.00808 0.00008 0.00111 0.00050 0.00161 -1.00647 D34 2.13766 0.00001 -0.00220 -0.00006 -0.00226 2.13540 D35 -0.93864 -0.00003 -0.00009 0.00027 0.00018 -0.93846 D36 3.11052 -0.00002 -0.00054 0.00086 0.00032 3.11084 D37 1.08421 0.00000 -0.00029 0.00071 0.00042 1.08463 D38 -3.09727 -0.00001 0.00018 0.00014 0.00032 -3.09695 D39 0.95189 0.00000 -0.00027 0.00073 0.00046 0.95235 D40 -1.07443 0.00002 -0.00001 0.00058 0.00057 -1.07386 D41 1.07131 -0.00002 -0.00016 0.00037 0.00022 1.07153 D42 -1.16271 -0.00001 -0.00061 0.00097 0.00036 -1.16236 D43 3.09416 0.00001 -0.00035 0.00082 0.00046 3.09462 D44 3.09411 -0.00001 0.00019 -0.00030 -0.00011 3.09400 D45 -1.15789 -0.00001 0.00028 -0.00037 -0.00010 -1.15799 D46 0.95560 0.00001 0.00025 -0.00024 0.00001 0.95562 D47 1.06409 0.00001 0.00035 -0.00023 0.00012 1.06421 D48 3.09527 0.00001 0.00044 -0.00031 0.00014 3.09540 D49 -1.07442 0.00003 0.00041 -0.00017 0.00025 -1.07418 D50 -1.03647 0.00001 0.00057 -0.00023 0.00033 -1.03613 D51 0.99471 0.00002 0.00066 -0.00031 0.00035 0.99506 D52 3.10821 0.00003 0.00063 -0.00017 0.00046 3.10866 D53 0.00047 0.00000 0.00002 -0.00048 -0.00046 0.00000 D54 2.21303 -0.00001 0.00045 -0.00118 -0.00073 2.21230 D55 -2.09526 -0.00001 0.00031 -0.00133 -0.00101 -2.09627 D56 -2.21173 0.00000 0.00034 -0.00069 -0.00035 -2.21209 D57 0.00083 -0.00001 0.00076 -0.00138 -0.00062 0.00021 D58 1.97573 -0.00001 0.00063 -0.00153 -0.00091 1.97482 D59 2.09631 0.00001 0.00013 -0.00020 -0.00007 2.09623 D60 -1.97432 0.00000 0.00055 -0.00089 -0.00034 -1.97466 D61 0.00058 0.00000 0.00042 -0.00104 -0.00062 -0.00005 D62 1.81414 0.00000 -0.00122 -0.00020 -0.00142 1.81271 D63 -2.35805 0.00000 -0.00133 -0.00004 -0.00137 -2.35943 D64 -0.25850 -0.00003 -0.00128 -0.00036 -0.00163 -0.26014 D65 -1.81498 -0.00002 0.00067 0.00171 0.00238 -1.81260 D66 0.25756 0.00004 0.00061 0.00205 0.00266 0.26022 D67 2.35683 0.00002 0.00073 0.00181 0.00254 2.35937 D68 0.00049 -0.00001 -0.00051 0.00006 -0.00045 0.00004 D69 2.13391 -0.00001 -0.00050 0.00012 -0.00037 2.13354 D70 -2.10236 -0.00001 -0.00044 0.00011 -0.00033 -2.10269 D71 -2.13304 0.00000 -0.00056 0.00018 -0.00038 -2.13342 D72 0.00039 0.00000 -0.00054 0.00024 -0.00030 0.00008 D73 2.04730 0.00000 -0.00048 0.00022 -0.00026 2.04704 D74 2.10301 0.00001 -0.00040 0.00017 -0.00024 2.10277 D75 -2.04675 0.00001 -0.00039 0.00023 -0.00016 -2.04691 D76 0.00016 0.00001 -0.00033 0.00021 -0.00012 0.00005 D77 0.42379 0.00006 0.00169 0.00164 0.00332 0.42711 D78 -1.64553 0.00001 0.00206 0.00086 0.00292 -1.64262 D79 2.42328 0.00000 0.00212 0.00077 0.00288 2.42616 D80 -0.42346 -0.00005 -0.00138 -0.00231 -0.00368 -0.42714 D81 1.64530 0.00005 -0.00205 -0.00098 -0.00304 1.64226 D82 -2.42307 0.00000 -0.00160 -0.00170 -0.00329 -2.42636 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005521 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-1.182822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193215 0.500662 -0.060432 2 6 0 -0.684518 0.434140 0.052250 3 6 0 -1.661659 2.846716 -0.041442 4 6 0 -2.696449 1.743066 -0.108639 5 1 0 -2.756070 -0.418310 -0.094507 6 1 0 -3.738595 2.007593 -0.188583 7 6 0 -0.055390 1.207373 -1.139025 8 1 0 1.049750 1.164977 -1.124068 9 6 0 -0.640189 2.651132 -1.195042 10 1 0 0.123981 3.450566 -1.212955 11 1 0 -2.119103 3.853438 -0.096881 12 1 0 -0.311922 -0.608151 0.076063 13 6 0 -0.862463 2.650407 1.277335 14 1 0 -0.059255 3.402008 1.354526 15 1 0 -1.531930 2.825796 2.138071 16 6 0 -0.282313 1.217895 1.332959 17 1 0 0.815064 1.243105 1.438439 18 1 0 -0.664763 0.684444 2.221211 19 8 0 -0.408261 0.612804 -2.406856 20 8 0 -1.272715 2.746952 -2.489846 21 6 0 -1.419786 1.422441 -3.035361 22 1 0 -2.415819 1.028201 -2.789841 23 1 0 -1.174377 1.480469 -4.104194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514361 0.000000 3 C 2.405595 2.604632 0.000000 4 C 1.341319 2.405627 1.514381 0.000000 5 H 1.078182 2.244892 3.443973 2.162245 0.000000 6 H 2.162282 3.444001 2.244870 1.078162 2.619010 7 C 2.496617 1.553328 2.544058 2.885109 3.320773 8 H 3.476990 2.219354 3.369283 3.924193 4.248654 9 C 2.885092 2.544161 1.553206 2.496610 3.887108 10 H 3.924238 3.369457 2.219367 3.477053 4.951144 11 H 3.353793 3.711047 1.107166 2.187952 4.318977 12 H 2.188004 1.107144 3.711026 3.353850 2.457437 13 C 2.860406 2.538569 1.554485 2.471375 3.858072 14 H 3.869587 3.300775 2.196537 3.442054 4.895645 15 H 3.267562 3.284627 2.183471 2.752474 4.123972 16 C 2.471338 1.554431 2.538629 2.860431 3.291550 17 H 3.442032 2.196518 3.300875 3.869643 4.226491 18 H 2.752423 2.183445 3.284634 3.267511 3.309408 19 O 2.950312 2.481016 3.486625 3.434400 3.452877 20 O 3.434413 3.486736 2.481111 2.950416 4.237556 21 C 3.209061 3.324259 3.324247 3.209108 3.717881 22 H 2.788821 3.380502 3.380747 2.789020 3.077823 23 H 4.283697 4.314022 4.313934 4.283704 4.710064 6 7 8 9 10 6 H 0.000000 7 C 3.887118 0.000000 8 H 4.951099 1.106055 0.000000 9 C 3.320727 1.558707 2.251574 0.000000 10 H 4.248648 2.251567 2.467563 1.106061 0.000000 11 H 2.457297 3.513777 4.280720 2.199701 2.537589 12 H 4.319056 2.199631 2.537410 3.513744 4.280744 13 C 3.291544 2.927885 3.410249 2.482349 2.795510 14 H 4.226479 3.321782 3.518185 2.720587 2.574469 15 H 3.309403 3.941931 4.479391 3.454758 3.789691 16 C 3.858057 2.482401 2.795385 2.927975 3.410510 17 H 4.895657 2.720715 2.574417 3.321976 3.518575 18 H 4.123866 3.454848 3.789638 3.941986 4.479626 19 O 4.237605 1.444100 2.018969 2.382660 3.124352 20 O 3.452974 2.382624 3.124394 1.444226 2.018981 21 C 3.717986 2.346043 3.133359 2.346109 3.133317 22 H 3.078228 2.885986 3.847554 2.886200 3.847728 23 H 4.710104 3.181027 3.731946 3.181033 3.731793 11 12 13 14 15 11 H 0.000000 12 H 4.816803 0.000000 13 C 2.216957 3.516298 0.000000 14 H 2.559950 4.216597 1.102727 0.000000 15 H 2.528998 4.187158 1.104452 1.764862 0.000000 16 C 3.516295 2.217005 1.546531 2.195580 2.189771 17 H 4.216679 2.559945 2.195575 2.330737 2.915953 18 H 4.187025 2.529221 2.189748 2.915980 2.311770 19 O 4.331821 2.768555 4.234547 4.695685 5.178449 20 O 2.768929 4.331713 3.790683 4.084211 4.635841 21 C 3.877300 3.877064 4.518612 5.004082 5.361565 22 H 3.914337 3.913750 4.646115 5.325799 5.319485 23 H 4.752057 4.751916 5.516058 5.893507 6.395593 16 17 18 19 20 16 C 0.000000 17 H 1.102723 0.000000 18 H 1.104459 1.764858 0.000000 19 O 3.790543 4.084128 4.635723 0.000000 20 O 4.234708 4.695935 5.178572 2.304074 0.000000 21 C 4.518618 5.004159 5.361553 1.440040 1.439982 22 H 4.646000 5.325706 5.319305 2.085551 2.085855 23 H 5.516100 5.893640 6.395631 2.054442 2.054208 21 22 23 21 C 0.000000 22 H 1.098993 0.000000 23 H 1.098178 1.863665 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 0.600738 -0.670645 1.469703 2 6 0 0.723978 -1.302311 0.098900 3 6 0 0.723912 1.302321 0.098894 4 6 0 0.600745 0.670674 1.469734 5 1 0 0.522709 -1.309472 2.334740 6 1 0 0.522775 1.309538 2.334724 7 6 0 -0.427778 -0.779293 -0.802619 8 1 0 -0.404755 -1.233702 -1.810756 9 6 0 -0.427767 0.779414 -0.802578 10 1 0 -0.404945 1.233861 -1.810709 11 1 0 0.707112 2.408417 0.144566 12 1 0 0.706916 -2.408386 0.144431 13 6 0 2.040272 0.773258 -0.536490 14 1 0 2.156429 1.165336 -1.560594 15 1 0 2.901651 1.155931 0.039185 16 6 0 2.040304 -0.773273 -0.536445 17 1 0 2.156561 -1.165402 -1.560514 18 1 0 2.901690 -1.155839 0.039304 19 8 0 -1.722776 -1.152067 -0.283539 20 8 0 -1.722947 1.152007 -0.283471 21 6 0 -2.325411 -0.000057 0.335668 22 1 0 -2.105735 -0.000383 1.412482 23 1 0 -3.388586 0.000046 0.060617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269759 1.1689529 1.0615652 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 388.0197476051 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000033 -0.000135 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.114057303636 A.U. after 9 cycles NFock= 8 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 0.000007204 -0.000066220 -0.000006072 2 6 0.000009774 -0.000022134 -0.000021431 3 6 -0.000043077 0.000038556 0.000038250 4 6 -0.000009646 0.000056894 -0.000014886 5 1 0.000008144 -0.000010115 0.000008184 6 1 -0.000008983 0.000009078 0.000004547 7 6 -0.000000960 -0.000013278 0.000007672 8 1 0.000000857 0.000005019 -0.000009499 9 6 -0.000005997 -0.000007197 -0.000083478 10 1 -0.000002486 -0.000003533 -0.000002555 11 1 0.000003213 -0.000007102 -0.000011565 12 1 -0.000008909 -0.000003339 0.000002793 13 6 0.000000540 0.000003398 -0.000010405 14 1 0.000005040 0.000006097 0.000003137 15 1 0.000001038 -0.000000293 0.000000643 16 6 0.000000200 0.000004618 0.000006462 17 1 0.000010199 -0.000001198 0.000002322 18 1 0.000002313 -0.000000840 -0.000000219 19 8 -0.000004749 0.000036553 -0.000016576 20 8 0.000017636 -0.000030484 0.000056758 21 6 0.000038393 0.000001770 0.000048556 22 1 -0.000030763 0.000011702 -0.000021319 23 1 0.000011020 -0.000007953 0.000018680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083478 RMS 0.000022327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075346 RMS 0.000011849 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -1.16D-06 DEPred=-1.18D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 4.0363D+00 3.8971D-02 Trust test= 9.82D-01 RLast= 1.30D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00417 0.00554 0.00607 0.00663 0.01438 Eigenvalues --- 0.02080 0.02299 0.02869 0.03077 0.03645 Eigenvalues --- 0.03899 0.04486 0.04681 0.04836 0.04870 Eigenvalues --- 0.05048 0.05166 0.05649 0.06691 0.06835 Eigenvalues --- 0.07462 0.07684 0.07773 0.07922 0.07966 Eigenvalues --- 0.08306 0.08698 0.08775 0.09442 0.10096 Eigenvalues --- 0.10451 0.11754 0.12298 0.15926 0.16002 Eigenvalues --- 0.16640 0.18502 0.21619 0.25535 0.25707 Eigenvalues --- 0.27174 0.27223 0.27523 0.28708 0.29341 Eigenvalues --- 0.29782 0.30247 0.31006 0.31389 0.31447 Eigenvalues --- 0.31463 0.31552 0.31564 0.31572 0.31582 Eigenvalues --- 0.31587 0.31693 0.31883 0.32728 0.35241 Eigenvalues --- 0.36839 0.42258 0.59239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.31772059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06300 -0.02744 -0.04233 -0.01459 0.02137 Iteration 1 RMS(Cart)= 0.00034119 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86173 0.00001 0.00000 0.00001 0.00001 2.86174 R2 2.53473 0.00008 0.00010 -0.00004 0.00006 2.53479 R3 2.03747 0.00000 0.00000 -0.00001 0.00000 2.03746 R4 2.93536 0.00000 0.00004 -0.00008 -0.00004 2.93532 R5 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09219 R6 2.93745 0.00002 0.00001 0.00005 0.00006 2.93751 R7 2.86177 0.00000 0.00000 0.00000 -0.00001 2.86176 R8 2.93513 0.00002 0.00005 0.00003 0.00008 2.93521 R9 2.09224 -0.00001 -0.00001 -0.00002 -0.00004 2.09221 R10 2.93755 0.00000 -0.00001 0.00003 0.00001 2.93756 R11 2.03743 0.00001 0.00000 0.00001 0.00002 2.03745 R12 2.09014 0.00000 -0.00002 0.00002 0.00000 2.09014 R13 2.94553 0.00001 -0.00004 0.00002 -0.00002 2.94551 R14 2.72895 -0.00002 0.00003 -0.00007 -0.00004 2.72891 R15 2.09015 0.00000 -0.00002 0.00001 0.00000 2.09015 R16 2.72919 -0.00007 0.00001 -0.00027 -0.00026 2.72893 R17 2.08385 0.00001 0.00000 0.00003 0.00002 2.08388 R18 2.08711 0.00000 -0.00001 0.00000 0.00000 2.08711 R19 2.92252 0.00002 0.00002 0.00001 0.00004 2.92256 R20 2.08384 0.00001 0.00000 0.00003 0.00003 2.08388 R21 2.08712 0.00000 -0.00001 0.00000 -0.00001 2.08712 R22 2.72128 -0.00003 0.00000 -0.00014 -0.00014 2.72114 R23 2.72117 -0.00003 -0.00005 -0.00002 -0.00007 2.72110 R24 2.07680 0.00002 0.00003 0.00003 0.00006 2.07686 R25 2.07526 -0.00002 -0.00001 0.00001 0.00000 2.07526 A1 2.00109 -0.00001 0.00000 0.00001 0.00000 2.00109 A2 2.07716 -0.00001 -0.00002 -0.00006 -0.00008 2.07708 A3 2.20494 0.00002 0.00003 0.00005 0.00008 2.20502 A4 1.90136 0.00001 0.00004 -0.00003 0.00000 1.90136 A5 1.95868 -0.00001 -0.00001 -0.00004 -0.00005 1.95863 A6 1.87228 0.00000 -0.00002 0.00004 0.00002 1.87230 A7 1.92711 0.00001 0.00000 0.00008 0.00009 1.92720 A8 1.85051 -0.00002 -0.00005 -0.00005 -0.00009 1.85042 A9 1.94967 0.00001 0.00004 0.00000 0.00003 1.94970 A10 1.90144 0.00000 0.00003 -0.00009 -0.00006 1.90138 A11 1.95856 0.00000 0.00002 0.00001 0.00003 1.95859 A12 1.87226 0.00001 -0.00003 0.00008 0.00005 1.87231 A13 1.92733 0.00000 -0.00002 -0.00004 -0.00006 1.92727 A14 1.85052 -0.00002 -0.00005 -0.00007 -0.00011 1.85040 A15 1.94951 0.00001 0.00005 0.00010 0.00014 1.94965 A16 2.00103 0.00000 0.00000 0.00004 0.00005 2.00107 A17 2.20504 0.00001 0.00002 0.00000 0.00001 2.20505 A18 2.07712 -0.00001 -0.00002 -0.00004 -0.00006 2.07706 A19 1.95544 0.00000 0.00000 0.00007 0.00007 1.95552 A20 1.91419 0.00001 0.00001 0.00002 0.00003 1.91422 A21 1.94915 0.00000 0.00000 -0.00004 -0.00003 1.94911 A22 1.99420 -0.00001 -0.00006 0.00001 -0.00006 1.99414 A23 1.81341 0.00000 0.00003 -0.00004 -0.00001 1.81340 A24 1.83188 -0.00001 0.00003 -0.00004 -0.00001 1.83188 A25 1.91419 0.00001 0.00004 0.00001 0.00005 1.91424 A26 1.95561 0.00000 -0.00003 0.00000 -0.00003 1.95558 A27 1.94926 0.00000 0.00002 -0.00011 -0.00009 1.94917 A28 1.99418 0.00000 -0.00008 0.00004 -0.00003 1.99414 A29 1.83174 0.00000 0.00005 0.00002 0.00007 1.83181 A30 1.81328 0.00000 0.00000 0.00003 0.00003 1.81331 A31 1.92601 0.00000 0.00000 0.00002 0.00002 1.92603 A32 1.90654 0.00000 0.00000 0.00001 0.00001 1.90655 A33 1.91809 0.00001 0.00002 0.00000 0.00002 1.91811 A34 1.85326 0.00000 0.00000 -0.00002 -0.00002 1.85324 A35 1.93433 0.00000 -0.00001 0.00000 0.00000 1.93432 A36 1.92458 0.00000 -0.00001 -0.00002 -0.00003 1.92455 A37 1.91807 0.00000 0.00002 0.00002 0.00003 1.91810 A38 1.92605 0.00000 -0.00001 0.00001 0.00000 1.92605 A39 1.90656 0.00000 0.00000 -0.00002 -0.00001 1.90655 A40 1.93433 0.00000 -0.00001 0.00002 0.00001 1.93433 A41 1.92454 0.00000 0.00000 -0.00001 -0.00001 1.92453 A42 1.85325 0.00000 0.00000 -0.00002 -0.00002 1.85323 A43 1.90005 -0.00001 0.00004 0.00005 0.00010 1.90015 A44 1.90006 0.00001 0.00004 0.00006 0.00011 1.90017 A45 1.85466 0.00000 0.00015 0.00000 0.00015 1.85481 A46 1.91498 0.00003 0.00021 0.00012 0.00033 1.91531 A47 1.87289 -0.00002 -0.00015 -0.00014 -0.00029 1.87260 A48 1.91548 -0.00001 -0.00013 0.00005 -0.00008 1.91539 A49 1.87264 0.00000 -0.00002 0.00004 0.00001 1.87266 A50 2.02520 -0.00001 -0.00004 -0.00007 -0.00010 2.02509 D1 -0.98943 0.00001 0.00004 0.00007 0.00011 -0.98932 D2 -3.12900 0.00000 0.00001 0.00002 0.00003 -3.12896 D3 1.00643 -0.00001 -0.00001 0.00002 0.00001 1.00644 D4 2.15189 0.00001 0.00021 0.00012 0.00033 2.15222 D5 0.01233 0.00000 0.00018 0.00007 0.00025 0.01258 D6 -2.13543 0.00000 0.00015 0.00007 0.00023 -2.13521 D7 0.00006 0.00000 0.00001 -0.00016 -0.00015 -0.00009 D8 3.14136 0.00000 0.00023 -0.00015 0.00009 3.14144 D9 -3.14124 -0.00001 -0.00017 -0.00021 -0.00038 3.14156 D10 0.00005 0.00000 0.00006 -0.00020 -0.00015 -0.00009 D11 -3.11097 0.00000 -0.00011 0.00013 0.00002 -3.11095 D12 0.93843 0.00000 -0.00003 0.00005 0.00001 0.93844 D13 -1.08478 0.00000 -0.00008 0.00010 0.00002 -1.08476 D14 -0.95253 0.00000 -0.00009 0.00011 0.00001 -0.95251 D15 3.09687 0.00000 -0.00001 0.00002 0.00001 3.09688 D16 1.07367 0.00000 -0.00006 0.00008 0.00002 1.07369 D17 1.16224 0.00000 -0.00008 0.00012 0.00004 1.16228 D18 -1.07155 0.00000 0.00000 0.00004 0.00004 -1.07151 D19 -3.09475 0.00000 -0.00004 0.00010 0.00005 -3.09470 D20 -0.95566 0.00000 0.00001 0.00009 0.00010 -0.95556 D21 -3.09406 0.00000 0.00002 0.00005 0.00006 -3.09399 D22 1.15791 0.00000 0.00002 0.00008 0.00010 1.15800 D23 1.07405 0.00000 0.00001 0.00005 0.00006 1.07411 D24 -1.06435 0.00000 0.00002 0.00001 0.00003 -1.06432 D25 -3.09557 0.00000 0.00003 0.00004 0.00006 -3.09551 D26 -3.10897 0.00000 0.00001 0.00012 0.00012 -3.10885 D27 1.03581 0.00000 0.00002 0.00007 0.00009 1.03591 D28 -0.99541 0.00000 0.00002 0.00010 0.00012 -0.99528 D29 0.98943 -0.00001 -0.00007 0.00009 0.00002 0.98945 D30 -2.15189 -0.00001 -0.00028 0.00009 -0.00019 -2.15208 D31 3.12925 0.00000 -0.00006 -0.00001 -0.00007 3.12917 D32 -0.01207 -0.00001 -0.00027 -0.00002 -0.00029 -0.01236 D33 -1.00647 0.00001 -0.00001 0.00017 0.00016 -1.00630 D34 2.13540 0.00001 -0.00022 0.00017 -0.00005 2.13535 D35 -0.93846 0.00000 0.00005 0.00004 0.00009 -0.93837 D36 3.11084 0.00000 0.00014 -0.00002 0.00012 3.11096 D37 1.08463 0.00000 0.00015 0.00001 0.00016 1.08479 D38 -3.09695 0.00000 0.00002 0.00011 0.00013 -3.09682 D39 0.95235 0.00000 0.00011 0.00005 0.00016 0.95251 D40 -1.07386 0.00000 0.00012 0.00008 0.00020 -1.07366 D41 1.07153 0.00000 0.00000 0.00006 0.00006 1.07159 D42 -1.16236 0.00000 0.00010 0.00000 0.00009 -1.16226 D43 3.09462 0.00000 0.00010 0.00002 0.00013 3.09475 D44 3.09400 0.00000 0.00002 -0.00005 -0.00003 3.09398 D45 -1.15799 0.00000 0.00002 -0.00005 -0.00003 -1.15802 D46 0.95562 0.00000 0.00002 -0.00007 -0.00005 0.95557 D47 1.06421 0.00000 0.00003 0.00005 0.00008 1.06429 D48 3.09540 0.00000 0.00003 0.00005 0.00008 3.09548 D49 -1.07418 0.00000 0.00002 0.00003 0.00006 -1.07412 D50 -1.03613 0.00000 0.00005 0.00009 0.00014 -1.03599 D51 0.99506 0.00000 0.00005 0.00008 0.00014 0.99519 D52 3.10866 0.00000 0.00005 0.00007 0.00012 3.10878 D53 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D54 2.21230 0.00000 -0.00007 -0.00003 -0.00010 2.21219 D55 -2.09627 0.00000 -0.00008 0.00004 -0.00004 -2.09631 D56 -2.21209 0.00000 0.00004 -0.00019 -0.00015 -2.21224 D57 0.00021 0.00000 -0.00002 -0.00015 -0.00018 0.00003 D58 1.97482 -0.00001 -0.00003 -0.00008 -0.00011 1.97471 D59 2.09623 0.00001 0.00002 -0.00013 -0.00010 2.09613 D60 -1.97466 0.00001 -0.00004 -0.00009 -0.00013 -1.97479 D61 -0.00005 0.00000 -0.00005 -0.00001 -0.00006 -0.00011 D62 1.81271 0.00000 0.00050 0.00009 0.00059 1.81331 D63 -2.35943 0.00001 0.00051 0.00014 0.00065 -2.35877 D64 -0.26014 0.00000 0.00047 0.00011 0.00058 -0.25956 D65 -1.81260 0.00000 -0.00047 -0.00007 -0.00053 -1.81313 D66 0.26022 0.00000 -0.00038 -0.00010 -0.00048 0.25975 D67 2.35937 0.00000 -0.00044 -0.00003 -0.00047 2.35890 D68 0.00004 0.00000 -0.00002 -0.00005 -0.00006 -0.00002 D69 2.13354 0.00000 -0.00003 -0.00001 -0.00003 2.13350 D70 -2.10269 0.00000 -0.00003 -0.00003 -0.00006 -2.10275 D71 -2.13342 0.00000 -0.00002 -0.00008 -0.00010 -2.13352 D72 0.00008 0.00000 -0.00003 -0.00004 -0.00007 0.00001 D73 2.04704 0.00000 -0.00004 -0.00006 -0.00010 2.04694 D74 2.10277 0.00000 -0.00001 -0.00005 -0.00006 2.10271 D75 -2.04691 0.00000 -0.00002 -0.00001 -0.00003 -2.04694 D76 0.00005 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 D77 0.42711 0.00001 -0.00070 -0.00019 -0.00089 0.42622 D78 -1.64262 -0.00001 -0.00074 -0.00031 -0.00105 -1.64367 D79 2.42616 0.00000 -0.00073 -0.00021 -0.00094 2.42522 D80 -0.42714 -0.00001 0.00067 0.00017 0.00084 -0.42630 D81 1.64226 0.00003 0.00093 0.00034 0.00127 1.64353 D82 -2.42636 0.00002 0.00079 0.00031 0.00109 -2.42527 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-6.328998D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193292 0.500569 -0.060184 2 6 0 -0.684578 0.434048 0.052334 3 6 0 -1.661801 2.846705 -0.041365 4 6 0 -2.696535 1.743003 -0.108498 5 1 0 -2.756098 -0.418444 -0.093867 6 1 0 -3.738699 2.007545 -0.188284 7 6 0 -0.055584 1.207245 -1.139005 8 1 0 1.049560 1.164876 -1.124240 9 6 0 -0.640339 2.651011 -1.195009 10 1 0 0.123880 3.450396 -1.212925 11 1 0 -2.119246 3.853397 -0.096965 12 1 0 -0.312040 -0.608258 0.076202 13 6 0 -0.862419 2.650461 1.277317 14 1 0 -0.059228 3.402109 1.354414 15 1 0 -1.531776 2.825826 2.138141 16 6 0 -0.282186 1.217960 1.332927 17 1 0 0.815223 1.243221 1.438233 18 1 0 -0.664452 0.684559 2.221284 19 8 0 -0.408637 0.612646 -2.406745 20 8 0 -1.272923 2.746916 -2.489625 21 6 0 -1.419607 1.422584 -3.035587 22 1 0 -2.416021 1.028513 -2.791196 23 1 0 -1.173197 1.480835 -4.104178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514366 0.000000 3 C 2.405658 2.604738 0.000000 4 C 1.341353 2.405660 1.514378 0.000000 5 H 1.078180 2.244842 3.444044 2.162316 0.000000 6 H 2.162329 3.444045 2.244835 1.078172 2.619129 7 C 2.496605 1.553305 2.544126 2.885066 3.320837 8 H 3.477011 2.219386 3.369369 3.924181 4.248718 9 C 2.885116 2.544161 1.553247 2.496584 3.887224 10 H 3.924229 3.369398 2.219381 3.477024 4.951211 11 H 3.353847 3.711134 1.107147 2.187958 4.319052 12 H 2.187969 1.107138 3.711125 3.353857 2.457311 13 C 2.860448 2.538641 1.554492 2.471425 3.858023 14 H 3.869657 3.300888 2.196568 3.442111 4.895636 15 H 3.267577 3.284652 2.183481 2.752555 4.123847 16 C 2.471383 1.554463 2.538667 2.860499 3.291474 17 H 3.442085 2.196561 3.300912 3.869703 4.226441 18 H 2.752508 2.183461 3.284686 3.267651 3.309309 19 O 2.950237 2.480949 3.486611 3.434257 3.452988 20 O 3.434433 3.486699 2.480960 2.950302 4.237802 21 C 3.209629 3.324564 3.324476 3.209527 3.718777 22 H 2.790476 3.381856 3.381751 2.790350 3.079760 23 H 4.284320 4.314059 4.314021 4.284244 4.711202 6 7 8 9 10 6 H 0.000000 7 C 3.887118 0.000000 8 H 4.951115 1.106055 0.000000 9 C 3.320751 1.558697 2.251525 0.000000 10 H 4.248674 2.251533 2.467459 1.106059 0.000000 11 H 2.457263 3.513783 4.280744 2.199682 2.537595 12 H 4.319071 2.199670 2.537523 3.513773 4.280719 13 C 3.291552 2.927877 3.410294 2.482281 2.795351 14 H 4.226492 3.321833 3.518288 2.720551 2.574313 15 H 3.309434 3.941907 4.479418 3.454723 3.789582 16 C 3.858110 2.482320 2.795360 2.927862 3.410282 17 H 4.895708 2.720616 2.574358 3.321822 3.518269 18 H 4.123991 3.454774 3.789601 3.941900 4.479410 19 O 4.237526 1.444077 2.018939 2.382629 3.124357 20 O 3.452954 2.382578 3.124269 1.444088 2.018888 21 C 3.718535 2.346051 3.133121 2.346064 3.133125 22 H 3.079470 2.886753 3.848063 2.886756 3.848058 23 H 4.710992 3.180591 3.731020 3.180646 3.731075 11 12 13 14 15 11 H 0.000000 12 H 4.816882 0.000000 13 C 2.217052 3.516368 0.000000 14 H 2.560045 4.216727 1.102740 0.000000 15 H 2.529174 4.187157 1.104450 1.764859 0.000000 16 C 3.516377 2.217053 1.546551 2.195604 2.189766 17 H 4.216747 2.560044 2.195610 2.330770 2.915976 18 H 4.187151 2.529219 2.189756 2.915962 2.311750 19 O 4.331712 2.768567 4.234491 4.695690 5.178377 20 O 2.768644 4.331738 3.790471 4.083989 4.635672 21 C 3.877350 3.877403 4.518769 5.004124 5.361821 22 H 3.914962 3.915064 4.647278 5.326773 5.320770 23 H 4.752033 4.751997 5.515894 5.893084 6.395633 16 17 18 19 20 16 C 0.000000 17 H 1.102740 0.000000 18 H 1.104455 1.764854 0.000000 19 O 3.790454 4.084031 4.635651 0.000000 20 O 4.234522 4.695692 5.178438 2.304119 0.000000 21 C 4.518795 5.004168 5.361868 1.439966 1.439946 22 H 4.647315 5.326829 5.320832 2.085746 2.085791 23 H 5.515897 5.893097 6.395650 2.054163 2.054187 21 22 23 21 C 0.000000 22 H 1.099026 0.000000 23 H 1.098179 1.863633 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 0.600924 -0.670782 1.469705 2 6 0 0.724028 -1.302369 0.098850 3 6 0 0.723922 1.302369 0.099035 4 6 0 0.600809 0.670572 1.469807 5 1 0 0.523282 -1.309728 2.334685 6 1 0 0.522977 1.309401 2.334847 7 6 0 -0.427790 -0.779297 -0.802521 8 1 0 -0.404939 -1.233618 -1.810700 9 6 0 -0.427787 0.779400 -0.802434 10 1 0 -0.404962 1.233841 -1.810566 11 1 0 0.706946 2.408441 0.144777 12 1 0 0.707032 -2.408440 0.144378 13 6 0 2.040207 0.773353 -0.536561 14 1 0 2.156281 1.165543 -1.560645 15 1 0 2.901662 1.155938 0.039055 16 6 0 2.040247 -0.773198 -0.536683 17 1 0 2.156351 -1.165227 -1.560826 18 1 0 2.901739 -1.155812 0.038867 19 8 0 -1.722702 -1.152078 -0.283296 20 8 0 -1.722787 1.152041 -0.283296 21 6 0 -2.325679 -0.000028 0.335333 22 1 0 -2.107142 -0.000072 1.412413 23 1 0 -3.388592 -0.000101 0.059263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269564 1.1689448 1.0615363 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 388.0182561145 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000010 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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) = -0.114057369356 A.U. after 8 cycles NFock= 7 Conv=0.66D-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 0.000000557 -0.000019798 0.000002620 2 6 0.000007409 0.000000682 -0.000004190 3 6 -0.000009054 0.000007093 0.000020319 4 6 -0.000002151 0.000019777 0.000006667 5 1 0.000001716 -0.000003576 -0.000004292 6 1 -0.000004397 0.000001993 -0.000000783 7 6 0.000002295 -0.000012574 0.000013594 8 1 0.000003789 0.000000963 -0.000002405 9 6 0.000008279 0.000001940 -0.000020474 10 1 0.000003958 0.000001554 0.000003065 11 1 0.000001684 -0.000003337 -0.000001228 12 1 -0.000002688 -0.000000757 0.000002274 13 6 -0.000004062 -0.000002112 -0.000008894 14 1 -0.000000537 0.000000875 -0.000000028 15 1 -0.000000348 0.000000291 0.000000318 16 6 -0.000003537 0.000002580 0.000002277 17 1 0.000000348 -0.000000403 -0.000001067 18 1 0.000000991 -0.000000610 0.000000023 19 8 0.000001005 0.000007699 -0.000001864 20 8 -0.000004561 0.000000104 -0.000004961 21 6 0.000004392 -0.000008391 0.000003597 22 1 -0.000000238 0.000004020 -0.000001602 23 1 -0.000004850 0.000001987 -0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020474 RMS 0.000006401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020807 RMS 0.000002915 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -6.57D-08 DEPred=-6.33D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.11D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00427 0.00548 0.00609 0.00667 0.01483 Eigenvalues --- 0.02078 0.02322 0.02867 0.03074 0.03652 Eigenvalues --- 0.03822 0.04461 0.04669 0.04836 0.04856 Eigenvalues --- 0.05046 0.05162 0.05669 0.06593 0.06913 Eigenvalues --- 0.07509 0.07685 0.07850 0.07964 0.08010 Eigenvalues --- 0.08298 0.08541 0.08715 0.09451 0.10048 Eigenvalues --- 0.10441 0.11724 0.12310 0.15871 0.15999 Eigenvalues --- 0.16619 0.18497 0.21159 0.25318 0.25589 Eigenvalues --- 0.26866 0.27264 0.27527 0.28971 0.29366 Eigenvalues --- 0.29770 0.30065 0.31014 0.31324 0.31407 Eigenvalues --- 0.31463 0.31544 0.31568 0.31577 0.31581 Eigenvalues --- 0.31603 0.31661 0.31912 0.32782 0.35499 Eigenvalues --- 0.37079 0.43365 0.56557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96384 0.06967 -0.02026 -0.01353 0.00028 Iteration 1 RMS(Cart)= 0.00007102 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 0.00000 0.00000 0.00002 0.00001 2.86175 R2 2.53479 0.00002 0.00001 0.00004 0.00005 2.53484 R3 2.03746 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.93532 0.00000 -0.00001 0.00000 -0.00001 2.93531 R5 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R6 2.93751 0.00000 0.00000 0.00001 0.00001 2.93752 R7 2.86176 0.00000 0.00000 0.00000 0.00000 2.86176 R8 2.93521 0.00002 -0.00001 0.00008 0.00007 2.93529 R9 2.09221 0.00000 0.00000 -0.00001 -0.00001 2.09219 R10 2.93756 -0.00001 0.00000 -0.00003 -0.00003 2.93753 R11 2.03745 0.00000 0.00000 0.00001 0.00001 2.03746 R12 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 R13 2.94551 0.00001 0.00000 0.00003 0.00003 2.94554 R14 2.72891 0.00000 0.00001 0.00000 0.00001 2.72892 R15 2.09015 0.00000 0.00000 0.00001 0.00001 2.09016 R16 2.72893 0.00000 0.00001 -0.00001 0.00000 2.72893 R17 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R18 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 R19 2.92256 0.00000 0.00000 0.00000 0.00000 2.92256 R20 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R21 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 R22 2.72114 0.00000 0.00001 -0.00001 -0.00001 2.72113 R23 2.72110 0.00000 0.00000 0.00000 0.00000 2.72110 R24 2.07686 0.00000 -0.00001 0.00000 0.00000 2.07685 R25 2.07526 0.00000 0.00001 0.00000 0.00000 2.07526 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A3 2.20502 0.00000 0.00000 0.00003 0.00003 2.20504 A4 1.90136 0.00000 -0.00001 0.00000 0.00000 1.90136 A5 1.95863 0.00000 0.00000 -0.00003 -0.00002 1.95861 A6 1.87230 0.00000 0.00000 0.00001 0.00001 1.87231 A7 1.92720 0.00000 0.00000 0.00003 0.00003 1.92723 A8 1.85042 0.00000 0.00000 -0.00001 -0.00001 1.85041 A9 1.94970 0.00000 0.00000 0.00000 -0.00001 1.94969 A10 1.90138 0.00000 0.00000 0.00001 0.00001 1.90139 A11 1.95859 0.00000 0.00000 0.00000 0.00000 1.95859 A12 1.87231 0.00000 0.00000 -0.00002 -0.00002 1.87229 A13 1.92727 0.00000 0.00001 -0.00001 -0.00001 1.92727 A14 1.85040 0.00000 -0.00001 0.00001 0.00000 1.85040 A15 1.94965 0.00000 0.00000 0.00002 0.00001 1.94967 A16 2.00107 0.00000 0.00000 0.00000 0.00000 2.00108 A17 2.20505 0.00000 0.00000 0.00000 0.00000 2.20506 A18 2.07706 0.00000 0.00000 -0.00001 -0.00001 2.07705 A19 1.95552 0.00000 0.00000 0.00004 0.00004 1.95555 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.94911 0.00000 0.00001 0.00002 0.00003 1.94914 A22 1.99414 0.00000 0.00000 -0.00001 -0.00001 1.99413 A23 1.81340 0.00000 -0.00001 -0.00002 -0.00002 1.81337 A24 1.83188 0.00000 -0.00001 -0.00003 -0.00004 1.83184 A25 1.91424 0.00000 0.00000 -0.00001 -0.00001 1.91423 A26 1.95558 0.00000 -0.00001 -0.00001 -0.00002 1.95556 A27 1.94917 0.00000 0.00003 -0.00002 0.00001 1.94918 A28 1.99414 0.00000 0.00000 -0.00002 -0.00003 1.99412 A29 1.83181 0.00000 0.00000 0.00002 0.00001 1.83183 A30 1.81331 0.00000 -0.00001 0.00004 0.00003 1.81335 A31 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A32 1.90655 0.00000 0.00000 -0.00001 -0.00001 1.90654 A33 1.91811 0.00000 0.00000 0.00000 0.00000 1.91811 A34 1.85324 0.00000 0.00000 -0.00001 -0.00001 1.85324 A35 1.93432 0.00000 0.00000 0.00001 0.00001 1.93433 A36 1.92455 0.00000 0.00000 -0.00001 0.00000 1.92455 A37 1.91810 0.00000 0.00000 0.00001 0.00001 1.91812 A38 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A39 1.90655 0.00000 0.00000 0.00001 0.00000 1.90655 A40 1.93433 0.00000 0.00000 0.00000 -0.00001 1.93433 A41 1.92453 0.00000 0.00000 0.00001 0.00001 1.92455 A42 1.85323 0.00000 0.00000 0.00000 0.00000 1.85322 A43 1.90015 0.00000 -0.00002 0.00002 0.00000 1.90015 A44 1.90017 0.00000 -0.00003 0.00001 -0.00002 1.90015 A45 1.85481 0.00000 -0.00003 0.00001 -0.00002 1.85479 A46 1.91531 0.00000 0.00003 0.00002 0.00005 1.91536 A47 1.87260 0.00001 0.00000 0.00003 0.00004 1.87264 A48 1.91539 0.00000 0.00001 -0.00006 -0.00005 1.91535 A49 1.87266 0.00000 -0.00002 0.00001 -0.00001 1.87265 A50 2.02509 0.00000 -0.00001 -0.00001 -0.00001 2.02508 D1 -0.98932 0.00000 -0.00001 -0.00011 -0.00012 -0.98944 D2 -3.12896 0.00000 -0.00001 -0.00013 -0.00014 -3.12911 D3 1.00644 0.00000 -0.00001 -0.00011 -0.00013 1.00631 D4 2.15222 0.00000 0.00000 -0.00020 -0.00021 2.15201 D5 0.01258 0.00000 -0.00001 -0.00023 -0.00023 0.01235 D6 -2.13521 0.00000 -0.00001 -0.00021 -0.00021 -2.13542 D7 -0.00009 0.00000 0.00002 0.00015 0.00016 0.00008 D8 3.14144 0.00000 0.00000 0.00013 0.00013 3.14157 D9 3.14156 0.00000 0.00001 0.00025 0.00026 -3.14136 D10 -0.00009 0.00000 -0.00001 0.00023 0.00022 0.00013 D11 -3.11095 0.00000 0.00001 -0.00002 -0.00001 -3.11097 D12 0.93844 0.00000 0.00001 -0.00004 -0.00003 0.93841 D13 -1.08476 0.00000 0.00001 -0.00001 0.00000 -1.08476 D14 -0.95251 0.00000 0.00001 -0.00004 -0.00002 -0.95254 D15 3.09688 0.00000 0.00001 -0.00005 -0.00004 3.09684 D16 1.07369 0.00000 0.00002 -0.00003 -0.00001 1.07368 D17 1.16228 0.00000 0.00001 -0.00003 -0.00002 1.16226 D18 -1.07151 0.00000 0.00000 -0.00004 -0.00004 -1.07155 D19 -3.09470 0.00000 0.00001 -0.00002 -0.00001 -3.09471 D20 -0.95556 0.00000 0.00000 -0.00001 -0.00001 -0.95557 D21 -3.09399 0.00000 0.00000 0.00000 0.00000 -3.09399 D22 1.15800 0.00000 0.00000 0.00002 0.00001 1.15802 D23 1.07411 0.00000 -0.00001 -0.00001 -0.00001 1.07410 D24 -1.06432 0.00000 -0.00001 0.00001 0.00000 -1.06432 D25 -3.09551 0.00000 -0.00001 0.00002 0.00001 -3.09550 D26 -3.10885 0.00000 -0.00001 0.00002 0.00001 -3.10883 D27 1.03591 0.00000 -0.00001 0.00004 0.00003 1.03593 D28 -0.99528 0.00000 -0.00001 0.00005 0.00004 -0.99524 D29 0.98945 0.00000 -0.00001 -0.00010 -0.00012 0.98934 D30 -2.15208 0.00000 0.00000 -0.00009 -0.00008 -2.15216 D31 3.12917 0.00000 0.00000 -0.00012 -0.00012 3.12906 D32 -0.01236 0.00000 0.00001 -0.00010 -0.00008 -0.01244 D33 -1.00630 0.00000 -0.00001 -0.00011 -0.00011 -1.00642 D34 2.13535 0.00000 0.00001 -0.00009 -0.00008 2.13527 D35 -0.93837 0.00000 0.00000 -0.00004 -0.00004 -0.93841 D36 3.11096 0.00000 0.00002 0.00000 0.00002 3.11098 D37 1.08479 0.00000 0.00001 -0.00003 -0.00002 1.08477 D38 -3.09682 0.00000 0.00000 -0.00004 -0.00004 -3.09686 D39 0.95251 0.00000 0.00001 0.00000 0.00001 0.95252 D40 -1.07366 0.00000 0.00001 -0.00003 -0.00002 -1.07369 D41 1.07159 0.00000 0.00000 -0.00006 -0.00005 1.07154 D42 -1.16226 0.00000 0.00002 -0.00002 0.00000 -1.16226 D43 3.09475 0.00000 0.00001 -0.00005 -0.00004 3.09471 D44 3.09398 0.00000 -0.00001 0.00001 0.00000 3.09398 D45 -1.15802 0.00000 -0.00001 0.00000 -0.00001 -1.15803 D46 0.95557 0.00000 -0.00001 -0.00001 -0.00001 0.95556 D47 1.06429 0.00000 -0.00001 0.00001 0.00000 1.06429 D48 3.09548 0.00000 -0.00001 0.00000 -0.00001 3.09547 D49 -1.07412 0.00000 -0.00001 -0.00001 -0.00002 -1.07414 D50 -1.03599 0.00000 -0.00001 0.00001 0.00000 -1.03600 D51 0.99519 0.00000 -0.00001 0.00000 -0.00001 0.99518 D52 3.10878 0.00000 -0.00001 -0.00001 -0.00002 3.10877 D53 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D54 2.21219 0.00000 -0.00002 0.00005 0.00003 2.21223 D55 -2.09631 0.00000 -0.00003 0.00010 0.00007 -2.09624 D56 -2.21224 0.00000 -0.00001 0.00004 0.00004 -2.21220 D57 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 D58 1.97471 0.00000 -0.00004 0.00006 0.00002 1.97473 D59 2.09613 0.00000 0.00001 0.00009 0.00009 2.09623 D60 -1.97479 0.00000 -0.00001 0.00006 0.00005 -1.97475 D61 -0.00011 0.00000 -0.00002 0.00010 0.00008 -0.00003 D62 1.81331 0.00000 -0.00009 -0.00007 -0.00016 1.81315 D63 -2.35877 0.00000 -0.00008 -0.00003 -0.00011 -2.35888 D64 -0.25956 0.00000 -0.00009 -0.00006 -0.00015 -0.25971 D65 -1.81313 0.00000 0.00011 -0.00011 0.00001 -1.81312 D66 0.25975 0.00000 0.00013 -0.00011 0.00001 0.25976 D67 2.35890 0.00000 0.00012 -0.00011 0.00000 2.35890 D68 -0.00002 0.00000 0.00001 0.00004 0.00005 0.00003 D69 2.13350 0.00000 0.00001 0.00002 0.00003 2.13353 D70 -2.10275 0.00000 0.00001 0.00002 0.00003 -2.10272 D71 -2.13352 0.00000 0.00001 0.00003 0.00004 -2.13348 D72 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D73 2.04694 0.00000 0.00001 0.00001 0.00002 2.04696 D74 2.10271 0.00000 0.00001 0.00003 0.00004 2.10276 D75 -2.04694 0.00000 0.00001 0.00001 0.00002 -2.04692 D76 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D77 0.42622 0.00000 0.00017 0.00000 0.00017 0.42639 D78 -1.64367 0.00000 0.00015 0.00005 0.00021 -1.64346 D79 2.42522 0.00000 0.00014 0.00003 0.00016 2.42538 D80 -0.42630 0.00000 -0.00018 0.00008 -0.00010 -0.42641 D81 1.64353 0.00000 -0.00015 0.00007 -0.00008 1.64344 D82 -2.42527 0.00000 -0.00017 0.00003 -0.00013 -2.42540 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-5.125919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1061 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1027 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1044 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1045 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0077 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3381 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9398 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2215 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2747 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4203 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0212 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7096 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9409 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2192 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2753 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4247 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0202 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.707 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6531 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3402 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0067 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0428 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6768 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6758 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2557 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.959 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6776 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0463 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6793 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.256 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9552 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.8952 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3534 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2371 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8993 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1829 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8286 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2688 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.8992 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3548 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2372 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.829 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2677 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1822 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8704 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8719 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2728 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.739 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2921 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.744 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.2953 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0292 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.684 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2764 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6647 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.3131 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7207 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3383 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0049 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9914 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -180.0017 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0054 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2445 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.7686 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1519 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.575 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4382 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5177 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5938 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.393 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.3135 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7496 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2727 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3487 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.542 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9811 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3596 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1239 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.353 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0255 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.6914 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.3051 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2885 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.708 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.657 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3465 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7645 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.245 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1539 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4348 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5747 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.5164 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3977 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5928 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3162 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2719 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3496 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7501 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9792 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3578 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5425 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3581 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0205 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1201 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7494 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1097 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7518 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.1425 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0995 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1472 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0063 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.8948 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1477 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8716 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8846 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.8823 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.155 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0014 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.2408 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.4787 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2416 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0006 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2811 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4765 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.2813 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0008 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4206 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -94.1752 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 138.9549 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4254 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 94.1671 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -138.9575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193292 0.500569 -0.060184 2 6 0 -0.684578 0.434048 0.052334 3 6 0 -1.661801 2.846705 -0.041365 4 6 0 -2.696535 1.743003 -0.108498 5 1 0 -2.756098 -0.418444 -0.093867 6 1 0 -3.738699 2.007545 -0.188284 7 6 0 -0.055584 1.207245 -1.139005 8 1 0 1.049560 1.164876 -1.124240 9 6 0 -0.640339 2.651011 -1.195009 10 1 0 0.123880 3.450396 -1.212925 11 1 0 -2.119246 3.853397 -0.096965 12 1 0 -0.312040 -0.608258 0.076202 13 6 0 -0.862419 2.650461 1.277317 14 1 0 -0.059228 3.402109 1.354414 15 1 0 -1.531776 2.825826 2.138141 16 6 0 -0.282186 1.217960 1.332927 17 1 0 0.815223 1.243221 1.438233 18 1 0 -0.664452 0.684559 2.221284 19 8 0 -0.408637 0.612646 -2.406745 20 8 0 -1.272923 2.746916 -2.489625 21 6 0 -1.419607 1.422584 -3.035587 22 1 0 -2.416021 1.028513 -2.791196 23 1 0 -1.173197 1.480835 -4.104178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514366 0.000000 3 C 2.405658 2.604738 0.000000 4 C 1.341353 2.405660 1.514378 0.000000 5 H 1.078180 2.244842 3.444044 2.162316 0.000000 6 H 2.162329 3.444045 2.244835 1.078172 2.619129 7 C 2.496605 1.553305 2.544126 2.885066 3.320837 8 H 3.477011 2.219386 3.369369 3.924181 4.248718 9 C 2.885116 2.544161 1.553247 2.496584 3.887224 10 H 3.924229 3.369398 2.219381 3.477024 4.951211 11 H 3.353847 3.711134 1.107147 2.187958 4.319052 12 H 2.187969 1.107138 3.711125 3.353857 2.457311 13 C 2.860448 2.538641 1.554492 2.471425 3.858023 14 H 3.869657 3.300888 2.196568 3.442111 4.895636 15 H 3.267577 3.284652 2.183481 2.752555 4.123847 16 C 2.471383 1.554463 2.538667 2.860499 3.291474 17 H 3.442085 2.196561 3.300912 3.869703 4.226441 18 H 2.752508 2.183461 3.284686 3.267651 3.309309 19 O 2.950237 2.480949 3.486611 3.434257 3.452988 20 O 3.434433 3.486699 2.480960 2.950302 4.237802 21 C 3.209629 3.324564 3.324476 3.209527 3.718777 22 H 2.790476 3.381856 3.381751 2.790350 3.079760 23 H 4.284320 4.314059 4.314021 4.284244 4.711202 6 7 8 9 10 6 H 0.000000 7 C 3.887118 0.000000 8 H 4.951115 1.106055 0.000000 9 C 3.320751 1.558697 2.251525 0.000000 10 H 4.248674 2.251533 2.467459 1.106059 0.000000 11 H 2.457263 3.513783 4.280744 2.199682 2.537595 12 H 4.319071 2.199670 2.537523 3.513773 4.280719 13 C 3.291552 2.927877 3.410294 2.482281 2.795351 14 H 4.226492 3.321833 3.518288 2.720551 2.574313 15 H 3.309434 3.941907 4.479418 3.454723 3.789582 16 C 3.858110 2.482320 2.795360 2.927862 3.410282 17 H 4.895708 2.720616 2.574358 3.321822 3.518269 18 H 4.123991 3.454774 3.789601 3.941900 4.479410 19 O 4.237526 1.444077 2.018939 2.382629 3.124357 20 O 3.452954 2.382578 3.124269 1.444088 2.018888 21 C 3.718535 2.346051 3.133121 2.346064 3.133125 22 H 3.079470 2.886753 3.848063 2.886756 3.848058 23 H 4.710992 3.180591 3.731020 3.180646 3.731075 11 12 13 14 15 11 H 0.000000 12 H 4.816882 0.000000 13 C 2.217052 3.516368 0.000000 14 H 2.560045 4.216727 1.102740 0.000000 15 H 2.529174 4.187157 1.104450 1.764859 0.000000 16 C 3.516377 2.217053 1.546551 2.195604 2.189766 17 H 4.216747 2.560044 2.195610 2.330770 2.915976 18 H 4.187151 2.529219 2.189756 2.915962 2.311750 19 O 4.331712 2.768567 4.234491 4.695690 5.178377 20 O 2.768644 4.331738 3.790471 4.083989 4.635672 21 C 3.877350 3.877403 4.518769 5.004124 5.361821 22 H 3.914962 3.915064 4.647278 5.326773 5.320770 23 H 4.752033 4.751997 5.515894 5.893084 6.395633 16 17 18 19 20 16 C 0.000000 17 H 1.102740 0.000000 18 H 1.104455 1.764854 0.000000 19 O 3.790454 4.084031 4.635651 0.000000 20 O 4.234522 4.695692 5.178438 2.304119 0.000000 21 C 4.518795 5.004168 5.361868 1.439966 1.439946 22 H 4.647315 5.326829 5.320832 2.085746 2.085791 23 H 5.515897 5.893097 6.395650 2.054163 2.054187 21 22 23 21 C 0.000000 22 H 1.099026 0.000000 23 H 1.098179 1.863633 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 0.600924 -0.670782 1.469705 2 6 0 0.724028 -1.302369 0.098850 3 6 0 0.723922 1.302369 0.099035 4 6 0 0.600809 0.670572 1.469807 5 1 0 0.523282 -1.309728 2.334685 6 1 0 0.522977 1.309401 2.334847 7 6 0 -0.427790 -0.779297 -0.802521 8 1 0 -0.404939 -1.233618 -1.810700 9 6 0 -0.427787 0.779400 -0.802434 10 1 0 -0.404962 1.233841 -1.810566 11 1 0 0.706946 2.408441 0.144777 12 1 0 0.707032 -2.408440 0.144378 13 6 0 2.040207 0.773353 -0.536561 14 1 0 2.156281 1.165543 -1.560645 15 1 0 2.901662 1.155938 0.039055 16 6 0 2.040247 -0.773198 -0.536683 17 1 0 2.156351 -1.165227 -1.560826 18 1 0 2.901739 -1.155812 0.038867 19 8 0 -1.722702 -1.152078 -0.283296 20 8 0 -1.722787 1.152041 -0.283296 21 6 0 -2.325679 -0.000028 0.335333 22 1 0 -2.107142 -0.000072 1.412413 23 1 0 -3.388592 -0.000101 0.059263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269564 1.1689448 1.0615363 ********************************************************************** 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 -- -1.16105 -1.10572 -1.04411 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80247 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63774 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53874 -0.51921 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47210 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38069 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14173 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862670 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862663 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858969 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 4.271143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858616 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271151 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867847 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 6.483820 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483816 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773263 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884056 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865811 Mulliken charges: 1 1 C -0.159100 2 C -0.122515 3 C -0.122524 4 C -0.159123 5 H 0.145405 6 H 0.145406 7 C 0.100851 8 H 0.137330 9 C 0.100860 10 H 0.137337 11 H 0.141031 12 H 0.141029 13 C -0.271143 14 H 0.132150 15 H 0.141384 16 C -0.271151 17 H 0.132153 18 H 0.141386 19 O -0.483820 20 O -0.483816 21 C 0.226737 22 H 0.115944 23 H 0.134189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013696 2 C 0.018514 3 C 0.018507 4 C -0.013716 7 C 0.238181 9 C 0.238197 13 C 0.002391 16 C 0.002387 19 O -0.483820 20 O -0.483816 21 C 0.476870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2772 Y= 0.0002 Z= -0.0404 Tot= 2.2776 N-N= 3.880182561145D+02 E-N=-6.996343344847D+02 KE=-3.767609593503D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C9H12O2|ZZY15|20-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-2.193291683,0.5005694197,-0.0601844242|C,-0.684577 8997,0.4340475061,0.0523343931|C,-1.6618009938,2.8467051752,-0.0413653 834|C,-2.6965351126,1.7430025918,-0.1084975152|H,-2.7560984568,-0.4184 436891,-0.0938673515|H,-3.7386993928,2.0075445594,-0.188283847|C,-0.05 55838471,1.2072451096,-1.1390046713|H,1.0495603479,1.1648759653,-1.124 2402623|C,-0.6403387407,2.6510114567,-1.1950094971|H,0.1238799745,3.45 03963586,-1.2129250739|H,-2.1192457311,3.8533970646,-0.0969645438|H,-0 .3120397159,-0.608258179,0.0762018912|C,-0.8624192421,2.6504606773,1.2 773170452|H,-0.0592284321,3.4021090978,1.3544137186|H,-1.5317757156,2. 8258263603,2.1381411798|C,-0.2821861894,1.2179601069,1.3329274682|H,0. 8152233902,1.2432210778,1.43823268|H,-0.6644518194,0.6845592212,2.2212 838988|O,-0.4086369936,0.6126462266,-2.4067445819|O,-1.2729233509,2.74 69156389,-2.4896252524|C,-1.4196072014,1.4225840729,-3.0355865424|H,-2 .4160208406,1.028513205,-2.791196008|H,-1.173197194,1.4808354663,-4.10 41776708||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140574|RMSD=6.572e -009|RMSF=6.401e-006|Dipole=0.022732,0.0439926,0.8947034|PG=C01 [X(C9H 12O2)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:00:12 2018. 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.193291683,0.5005694197,-0.0601844242 C,0,-0.6845778997,0.4340475061,0.0523343931 C,0,-1.6618009938,2.8467051752,-0.0413653834 C,0,-2.6965351126,1.7430025918,-0.1084975152 H,0,-2.7560984568,-0.4184436891,-0.0938673515 H,0,-3.7386993928,2.0075445594,-0.188283847 C,0,-0.0555838471,1.2072451096,-1.1390046713 H,0,1.0495603479,1.1648759653,-1.1242402623 C,0,-0.6403387407,2.6510114567,-1.1950094971 H,0,0.1238799745,3.4503963586,-1.2129250739 H,0,-2.1192457311,3.8533970646,-0.0969645438 H,0,-0.3120397159,-0.608258179,0.0762018912 C,0,-0.8624192421,2.6504606773,1.2773170452 H,0,-0.0592284321,3.4021090978,1.3544137186 H,0,-1.5317757156,2.8258263603,2.1381411798 C,0,-0.2821861894,1.2179601069,1.3329274682 H,0,0.8152233902,1.2432210778,1.43823268 H,0,-0.6644518194,0.6845592212,2.2212838988 O,0,-0.4086369936,0.6126462266,-2.4067445819 O,0,-1.2729233509,2.7469156389,-2.4896252524 C,0,-1.4196072014,1.4225840729,-3.0355865424 H,0,-2.4160208406,1.028513205,-2.791196008 H,0,-1.173197194,1.4808354663,-4.1041776708 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1044 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0077 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3381 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9398 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2215 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2747 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4203 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0212 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.7096 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9409 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2192 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2753 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4247 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0202 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.707 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6531 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3402 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0067 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0428 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6768 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6758 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2557 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.959 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6776 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0463 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.6793 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.256 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9552 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.8952 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3534 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2371 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.8993 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1829 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8286 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2688 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.8992 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.3548 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2372 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.829 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2677 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1822 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.8704 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.8719 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2728 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.739 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2921 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.744 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.2953 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0292 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.684 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.6647 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.3131 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7207 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3383 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0049 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9914 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9983 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0054 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2445 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.7686 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.1519 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.575 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4382 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.5177 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.5938 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.393 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.3135 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7496 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.2727 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.3487 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.542 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -60.9811 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.3596 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1239 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.353 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0255 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.6914 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3051 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.2885 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.708 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.657 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3465 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.7645 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.245 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.1539 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4348 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.5747 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.5164 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3977 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.5928 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.3162 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2719 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.3496 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7501 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.9792 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3578 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.5425 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3581 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.0205 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.1201 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7494 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -120.1097 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7518 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0016 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 113.1425 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 120.0995 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -113.1472 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0063 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.8948 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -135.1477 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -14.8716 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -103.8846 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 14.8823 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 135.155 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0014 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.2408 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.4787 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.2416 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0006 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.2811 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.4765 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.2813 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0008 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.4206 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -94.1752 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 138.9549 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.4254 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 94.1671 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -138.9575 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.193292 0.500569 -0.060184 2 6 0 -0.684578 0.434048 0.052334 3 6 0 -1.661801 2.846705 -0.041365 4 6 0 -2.696535 1.743003 -0.108498 5 1 0 -2.756098 -0.418444 -0.093867 6 1 0 -3.738699 2.007545 -0.188284 7 6 0 -0.055584 1.207245 -1.139005 8 1 0 1.049560 1.164876 -1.124240 9 6 0 -0.640339 2.651011 -1.195009 10 1 0 0.123880 3.450396 -1.212925 11 1 0 -2.119246 3.853397 -0.096965 12 1 0 -0.312040 -0.608258 0.076202 13 6 0 -0.862419 2.650461 1.277317 14 1 0 -0.059228 3.402109 1.354414 15 1 0 -1.531776 2.825826 2.138141 16 6 0 -0.282186 1.217960 1.332927 17 1 0 0.815223 1.243221 1.438233 18 1 0 -0.664452 0.684559 2.221284 19 8 0 -0.408637 0.612646 -2.406745 20 8 0 -1.272923 2.746916 -2.489625 21 6 0 -1.419607 1.422584 -3.035587 22 1 0 -2.416021 1.028513 -2.791196 23 1 0 -1.173197 1.480835 -4.104178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514366 0.000000 3 C 2.405658 2.604738 0.000000 4 C 1.341353 2.405660 1.514378 0.000000 5 H 1.078180 2.244842 3.444044 2.162316 0.000000 6 H 2.162329 3.444045 2.244835 1.078172 2.619129 7 C 2.496605 1.553305 2.544126 2.885066 3.320837 8 H 3.477011 2.219386 3.369369 3.924181 4.248718 9 C 2.885116 2.544161 1.553247 2.496584 3.887224 10 H 3.924229 3.369398 2.219381 3.477024 4.951211 11 H 3.353847 3.711134 1.107147 2.187958 4.319052 12 H 2.187969 1.107138 3.711125 3.353857 2.457311 13 C 2.860448 2.538641 1.554492 2.471425 3.858023 14 H 3.869657 3.300888 2.196568 3.442111 4.895636 15 H 3.267577 3.284652 2.183481 2.752555 4.123847 16 C 2.471383 1.554463 2.538667 2.860499 3.291474 17 H 3.442085 2.196561 3.300912 3.869703 4.226441 18 H 2.752508 2.183461 3.284686 3.267651 3.309309 19 O 2.950237 2.480949 3.486611 3.434257 3.452988 20 O 3.434433 3.486699 2.480960 2.950302 4.237802 21 C 3.209629 3.324564 3.324476 3.209527 3.718777 22 H 2.790476 3.381856 3.381751 2.790350 3.079760 23 H 4.284320 4.314059 4.314021 4.284244 4.711202 6 7 8 9 10 6 H 0.000000 7 C 3.887118 0.000000 8 H 4.951115 1.106055 0.000000 9 C 3.320751 1.558697 2.251525 0.000000 10 H 4.248674 2.251533 2.467459 1.106059 0.000000 11 H 2.457263 3.513783 4.280744 2.199682 2.537595 12 H 4.319071 2.199670 2.537523 3.513773 4.280719 13 C 3.291552 2.927877 3.410294 2.482281 2.795351 14 H 4.226492 3.321833 3.518288 2.720551 2.574313 15 H 3.309434 3.941907 4.479418 3.454723 3.789582 16 C 3.858110 2.482320 2.795360 2.927862 3.410282 17 H 4.895708 2.720616 2.574358 3.321822 3.518269 18 H 4.123991 3.454774 3.789601 3.941900 4.479410 19 O 4.237526 1.444077 2.018939 2.382629 3.124357 20 O 3.452954 2.382578 3.124269 1.444088 2.018888 21 C 3.718535 2.346051 3.133121 2.346064 3.133125 22 H 3.079470 2.886753 3.848063 2.886756 3.848058 23 H 4.710992 3.180591 3.731020 3.180646 3.731075 11 12 13 14 15 11 H 0.000000 12 H 4.816882 0.000000 13 C 2.217052 3.516368 0.000000 14 H 2.560045 4.216727 1.102740 0.000000 15 H 2.529174 4.187157 1.104450 1.764859 0.000000 16 C 3.516377 2.217053 1.546551 2.195604 2.189766 17 H 4.216747 2.560044 2.195610 2.330770 2.915976 18 H 4.187151 2.529219 2.189756 2.915962 2.311750 19 O 4.331712 2.768567 4.234491 4.695690 5.178377 20 O 2.768644 4.331738 3.790471 4.083989 4.635672 21 C 3.877350 3.877403 4.518769 5.004124 5.361821 22 H 3.914962 3.915064 4.647278 5.326773 5.320770 23 H 4.752033 4.751997 5.515894 5.893084 6.395633 16 17 18 19 20 16 C 0.000000 17 H 1.102740 0.000000 18 H 1.104455 1.764854 0.000000 19 O 3.790454 4.084031 4.635651 0.000000 20 O 4.234522 4.695692 5.178438 2.304119 0.000000 21 C 4.518795 5.004168 5.361868 1.439966 1.439946 22 H 4.647315 5.326829 5.320832 2.085746 2.085791 23 H 5.515897 5.893097 6.395650 2.054163 2.054187 21 22 23 21 C 0.000000 22 H 1.099026 0.000000 23 H 1.098179 1.863633 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 0.600924 -0.670782 1.469705 2 6 0 0.724028 -1.302369 0.098850 3 6 0 0.723922 1.302369 0.099035 4 6 0 0.600809 0.670572 1.469807 5 1 0 0.523282 -1.309728 2.334685 6 1 0 0.522977 1.309401 2.334847 7 6 0 -0.427790 -0.779297 -0.802521 8 1 0 -0.404939 -1.233618 -1.810700 9 6 0 -0.427787 0.779400 -0.802434 10 1 0 -0.404962 1.233841 -1.810566 11 1 0 0.706946 2.408441 0.144777 12 1 0 0.707032 -2.408440 0.144378 13 6 0 2.040207 0.773353 -0.536561 14 1 0 2.156281 1.165543 -1.560645 15 1 0 2.901662 1.155938 0.039055 16 6 0 2.040247 -0.773198 -0.536683 17 1 0 2.156351 -1.165227 -1.560826 18 1 0 2.901739 -1.155812 0.038867 19 8 0 -1.722702 -1.152078 -0.283296 20 8 0 -1.722787 1.152041 -0.283296 21 6 0 -2.325679 -0.000028 0.335333 22 1 0 -2.107142 -0.000072 1.412413 23 1 0 -3.388592 -0.000101 0.059263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269564 1.1689448 1.0615363 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 388.0182561145 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\PRODUCT_OP_PM6.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=911065. 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) = -0.114057369362 A.U. after 2 cycles NFock= 1 Conv=0.95D-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=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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 -- -1.16105 -1.10572 -1.04411 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80247 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63774 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53874 -0.51921 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47210 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38069 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08178 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14173 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22495 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899149 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862670 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899139 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862663 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858969 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 4.271143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858616 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271151 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867847 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 19 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 6.483820 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483816 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773263 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884056 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865811 Mulliken charges: 1 1 C -0.159100 2 C -0.122515 3 C -0.122524 4 C -0.159123 5 H 0.145405 6 H 0.145406 7 C 0.100851 8 H 0.137330 9 C 0.100861 10 H 0.137337 11 H 0.141031 12 H 0.141029 13 C -0.271143 14 H 0.132150 15 H 0.141384 16 C -0.271151 17 H 0.132153 18 H 0.141386 19 O -0.483820 20 O -0.483816 21 C 0.226737 22 H 0.115944 23 H 0.134189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013696 2 C 0.018514 3 C 0.018507 4 C -0.013716 7 C 0.238181 9 C 0.238198 13 C 0.002391 16 C 0.002387 19 O -0.483820 20 O -0.483816 21 C 0.476870 APT charges: 1 1 C -0.180118 2 C -0.121307 3 C -0.121335 4 C -0.180150 5 H 0.162877 6 H 0.162880 7 C 0.267604 8 H 0.093275 9 C 0.267625 10 H 0.093289 11 H 0.125639 12 H 0.125634 13 C -0.278376 14 H 0.128524 15 H 0.137286 16 C -0.278398 17 H 0.128528 18 H 0.137290 19 O -0.648333 20 O -0.648346 21 C 0.472378 22 H 0.044648 23 H 0.108860 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017241 2 C 0.004328 3 C 0.004304 4 C -0.017270 7 C 0.360879 9 C 0.360914 13 C -0.012566 16 C -0.012580 19 O -0.648333 20 O -0.648346 21 C 0.625886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2772 Y= 0.0002 Z= -0.0404 Tot= 2.2776 N-N= 3.880182561145D+02 E-N=-6.996343344841D+02 KE=-3.767609593490D+01 Exact polarizability: 67.207 -0.001 75.390 -4.156 0.001 58.121 Approx polarizability: 46.587 -0.002 61.817 -5.055 0.001 43.059 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 --- -3.2068 -1.9873 -1.6034 -0.0031 0.0421 0.3032 Low frequencies --- 101.3968 184.9372 224.1167 Diagonal vibrational polarizability: 11.8201766 6.1727598 12.4084432 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 -- 101.3968 184.9372 224.1167 Red. masses -- 4.5753 2.5957 1.8994 Frc consts -- 0.0277 0.0523 0.0562 IR Inten -- 0.3350 7.2150 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 2 6 0.07 -0.03 -0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 3 6 -0.07 -0.03 0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 4 6 -0.06 -0.12 0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 5 1 0.11 -0.17 -0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 6 1 -0.11 -0.17 0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 7 6 -0.03 -0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 8 1 -0.18 -0.11 0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 9 6 0.03 -0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 10 1 0.18 -0.11 -0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 11 1 -0.14 -0.04 0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 12 1 0.14 -0.04 -0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 13 6 0.00 0.08 0.11 0.02 0.00 0.06 0.08 -0.01 0.14 14 1 0.09 0.22 0.17 0.09 0.00 0.06 0.35 0.17 0.24 15 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 16 6 0.00 0.08 -0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 17 1 -0.09 0.22 -0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 18 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 19 8 0.03 0.03 0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 20 8 -0.03 0.03 -0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 21 6 0.00 0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 23 1 0.00 0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 238.8550 317.5474 352.4843 Red. masses -- 4.0540 4.6103 2.7528 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.7013 0.7906 1.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 2 6 -0.03 0.00 0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 3 6 -0.03 0.00 0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 4 6 0.17 0.00 0.11 0.05 0.06 0.03 0.13 0.00 -0.07 5 1 0.36 0.00 0.13 -0.12 0.04 -0.04 0.33 0.00 -0.06 6 1 0.36 0.00 0.13 0.12 0.04 0.04 0.33 0.00 -0.06 7 6 0.00 0.00 0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 8 1 0.13 0.01 0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 9 6 0.00 0.00 0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 10 1 0.13 -0.01 0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 11 1 -0.04 0.00 0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 12 1 -0.04 0.00 0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 13 6 -0.07 0.00 -0.02 0.04 -0.15 0.04 0.09 0.00 0.14 14 1 -0.17 0.00 -0.03 0.12 -0.12 0.07 0.33 0.01 0.18 15 1 -0.02 0.00 -0.11 0.05 -0.26 0.10 -0.04 -0.01 0.36 16 6 -0.07 0.00 -0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 17 1 -0.17 0.00 -0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 18 1 -0.02 0.00 -0.11 -0.05 -0.26 -0.11 -0.04 0.01 0.36 19 8 -0.11 0.03 -0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 20 8 -0.11 -0.03 -0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 21 6 0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 22 1 0.43 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 0.02 23 1 -0.02 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 7 8 9 A A A Frequencies -- 375.9226 457.2754 527.6861 Red. masses -- 3.3032 4.1013 3.5178 Frc consts -- 0.2750 0.5053 0.5771 IR Inten -- 0.3354 3.0879 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 -0.13 -0.12 0.10 2 6 0.08 -0.03 0.04 0.17 0.02 -0.01 0.08 -0.06 0.13 3 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 -0.08 -0.06 -0.13 4 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 0.13 -0.12 -0.10 5 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 -0.02 0.14 6 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 -0.02 -0.14 7 6 0.07 0.06 0.04 -0.01 0.00 0.15 0.11 0.02 0.07 8 1 0.13 0.04 0.04 -0.01 0.03 0.13 0.23 -0.04 0.10 9 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 -0.11 0.02 -0.07 10 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 -0.23 -0.04 -0.10 11 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 -0.13 -0.06 -0.05 12 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 0.13 -0.06 0.05 13 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 0.03 0.00 14 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 0.21 0.08 0.05 15 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 -0.12 0.03 0.20 16 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 0.03 0.00 17 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 -0.21 0.08 -0.05 18 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 0.12 0.03 -0.20 19 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 0.10 0.09 -0.04 20 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 -0.10 0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 23 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 -0.13 0.00 10 11 12 A A A Frequencies -- 589.1986 621.6333 689.9203 Red. masses -- 4.2539 6.6803 6.7945 Frc consts -- 0.8701 1.5210 1.9055 IR Inten -- 0.1709 2.2269 0.1017 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.14 -0.02 0.01 0.24 0.00 0.00 0.00 2 6 -0.15 0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 0.01 3 6 0.15 0.01 -0.09 -0.01 -0.36 0.00 -0.01 0.03 0.01 4 6 -0.08 -0.14 -0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 5 1 0.36 -0.06 0.21 0.05 -0.19 0.08 0.08 0.01 0.02 6 1 -0.36 -0.06 -0.21 0.05 0.19 0.08 0.08 -0.01 0.02 7 6 -0.05 0.09 0.04 -0.09 0.05 -0.19 0.13 0.07 -0.10 8 1 0.00 0.11 0.03 -0.09 -0.19 -0.07 -0.06 -0.16 0.00 9 6 0.05 0.09 -0.04 -0.09 -0.05 -0.19 0.13 -0.07 -0.10 10 1 0.00 0.11 -0.03 -0.09 0.19 -0.07 -0.06 0.16 0.00 11 1 0.17 0.01 0.08 -0.04 -0.34 -0.01 -0.08 0.02 0.02 12 1 -0.17 0.01 -0.08 -0.04 0.34 -0.01 -0.08 -0.02 0.02 13 6 0.17 0.13 -0.08 0.13 -0.04 -0.07 -0.03 0.01 0.01 14 1 0.24 0.06 -0.10 0.02 0.06 -0.05 -0.09 -0.03 -0.01 15 1 0.21 0.06 -0.11 0.08 0.09 -0.08 0.01 0.02 -0.06 16 6 -0.17 0.13 0.08 0.13 0.04 -0.07 -0.03 -0.01 0.01 17 1 -0.24 0.06 0.10 0.02 -0.06 -0.05 -0.09 0.03 -0.01 18 1 -0.21 0.06 0.11 0.08 -0.09 -0.08 0.01 -0.02 -0.06 19 8 -0.01 -0.06 0.03 -0.01 -0.01 0.02 0.05 0.36 -0.01 20 8 0.01 -0.06 -0.03 -0.01 0.01 0.02 0.05 -0.36 -0.01 21 6 0.00 -0.07 0.00 -0.02 0.00 0.01 -0.22 0.00 0.20 22 1 0.00 -0.04 0.00 -0.02 0.00 0.01 -0.59 0.00 0.26 23 1 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.17 0.00 -0.11 13 14 15 A A A Frequencies -- 753.8113 787.0464 834.8273 Red. masses -- 5.4730 1.2791 1.4773 Frc consts -- 1.8323 0.4668 0.6066 IR Inten -- 0.6016 21.4334 55.5425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 5 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 6 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 7 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 8 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 9 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 10 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 11 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 12 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 13 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 14 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 15 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 16 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 17 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 18 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 19 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 893.5514 912.3693 924.6702 Red. masses -- 2.9532 2.4796 3.2009 Frc consts -- 1.3893 1.2161 1.6125 IR Inten -- 31.1210 17.3723 12.7762 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 2 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 3 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 4 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 5 1 -0.07 -0.12 -0.24 -0.13 -0.10 -0.12 0.01 -0.21 -0.03 6 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 7 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 8 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 9 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 10 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 11 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 12 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 13 6 0.09 0.01 0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 14 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 15 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 16 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 17 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 18 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 19 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 20 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 -0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 19 20 21 A A A Frequencies -- 954.6381 965.6776 966.1691 Red. masses -- 1.5861 2.2647 1.8362 Frc consts -- 0.8516 1.2443 1.0099 IR Inten -- 5.6187 0.9970 0.4396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 0.02 -0.10 0.01 0.08 2 6 0.00 0.02 0.01 -0.06 -0.08 0.04 -0.03 -0.04 -0.02 3 6 0.00 0.02 -0.01 -0.06 0.08 0.04 0.03 -0.04 0.02 4 6 0.12 0.00 0.07 -0.01 0.00 0.02 0.10 0.01 -0.08 5 1 0.57 -0.10 -0.07 -0.07 0.08 0.08 0.33 0.19 0.24 6 1 -0.57 -0.10 0.07 -0.06 -0.09 0.09 -0.33 0.19 -0.24 7 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 8 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.01 0.00 9 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 10 1 0.02 -0.06 -0.05 0.05 -0.11 -0.05 0.09 0.01 0.00 11 1 -0.02 0.01 0.01 -0.54 0.06 0.13 0.00 -0.03 0.00 12 1 0.02 0.01 -0.01 -0.54 -0.06 0.13 -0.02 -0.03 0.00 13 6 -0.03 0.00 -0.07 0.11 0.14 -0.06 -0.03 0.00 0.12 14 1 0.26 -0.03 -0.02 0.08 0.18 -0.02 -0.41 0.11 0.08 15 1 -0.16 -0.01 0.17 0.08 0.11 -0.04 0.12 0.04 -0.16 16 6 0.03 0.00 0.07 0.11 -0.14 -0.06 0.04 0.00 -0.12 17 1 -0.26 -0.03 0.02 0.07 -0.18 -0.02 0.41 0.11 -0.08 18 1 0.16 -0.01 -0.17 0.08 -0.11 -0.04 -0.11 0.04 0.16 19 8 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.02 0.02 0.01 0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 22 1 0.00 0.03 0.00 0.14 0.00 -0.04 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 -0.10 0.00 0.22 0.00 -0.19 0.00 22 23 24 A A A Frequencies -- 988.4798 1000.1452 1034.7534 Red. masses -- 1.8852 1.7091 2.0043 Frc consts -- 1.0853 1.0073 1.2644 IR Inten -- 42.0836 14.3582 3.5258 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 0.00 -0.02 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 4 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 5 1 -0.19 0.06 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 6 1 0.19 0.06 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 7 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 8 1 -0.35 -0.05 -0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 9 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 10 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 11 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 12 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 13 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 14 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 15 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 16 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 17 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 18 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 19 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 20 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 21 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 22 1 0.00 0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 23 1 0.00 -0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1049.7225 1061.9450 1067.8003 Red. masses -- 2.2883 1.6458 1.3016 Frc consts -- 1.4856 1.0935 0.8744 IR Inten -- 2.2488 2.8812 4.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 0.01 0.01 2 6 -0.06 -0.02 -0.04 0.09 0.01 0.00 0.05 -0.01 -0.01 3 6 -0.06 0.02 -0.04 -0.09 0.01 0.00 -0.05 -0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 -0.01 0.01 0.01 -0.01 5 1 -0.04 -0.09 -0.02 0.05 -0.02 -0.01 0.02 0.06 0.05 6 1 -0.04 0.09 -0.02 -0.05 -0.02 0.01 -0.02 0.06 -0.05 7 6 -0.03 -0.09 0.06 0.06 0.02 -0.04 -0.05 0.01 0.00 8 1 -0.28 -0.25 0.12 0.00 0.24 -0.12 -0.25 -0.03 0.01 9 6 -0.03 0.09 0.06 -0.06 0.02 0.04 0.05 0.01 0.00 10 1 -0.28 0.25 0.12 0.00 0.24 0.12 0.25 -0.03 -0.01 11 1 0.03 0.02 0.04 -0.44 0.00 -0.04 -0.29 -0.01 0.06 12 1 0.03 -0.02 0.04 0.44 0.00 0.04 0.29 -0.01 -0.06 13 6 0.03 0.03 -0.03 0.09 -0.02 0.00 0.04 -0.01 -0.01 14 1 0.16 -0.20 -0.10 0.02 -0.18 -0.06 0.04 -0.10 -0.04 15 1 -0.16 0.30 0.06 0.16 -0.07 -0.10 0.04 -0.02 -0.03 16 6 0.03 -0.03 -0.03 -0.09 -0.02 0.00 -0.04 -0.01 0.01 17 1 0.16 0.20 -0.10 -0.02 -0.18 0.06 -0.04 -0.10 0.04 18 1 -0.16 -0.30 0.06 -0.16 -0.07 0.10 -0.04 -0.02 0.03 19 8 0.01 0.10 0.03 -0.06 0.00 0.01 0.03 0.04 0.02 20 8 0.01 -0.10 0.03 0.06 0.00 -0.01 -0.03 0.04 -0.02 21 6 0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 22 1 0.35 0.00 -0.18 0.00 0.45 0.00 0.00 -0.68 0.00 23 1 0.00 0.00 0.12 0.00 -0.19 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1081.5462 1086.5106 1108.8347 Red. masses -- 2.9769 1.5271 1.5177 Frc consts -- 2.0517 1.0622 1.0995 IR Inten -- 14.0848 14.3012 40.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 3 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 4 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 5 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 6 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 7 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 8 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 9 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 10 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 11 1 0.29 0.01 -0.23 0.01 -0.02 0.19 0.30 -0.02 0.30 12 1 -0.29 0.01 0.23 0.01 0.02 0.19 0.30 0.02 0.30 13 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 14 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 15 1 0.03 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 16 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 17 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 18 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 19 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 20 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 0.09 -0.07 0.00 0.02 22 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 23 1 0.00 0.56 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 31 32 33 A A A Frequencies -- 1115.2354 1115.5848 1144.4318 Red. masses -- 1.3588 1.3121 1.1290 Frc consts -- 0.9957 0.9621 0.8712 IR Inten -- 0.6819 0.9053 0.3422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.05 0.03 -0.04 0.01 0.00 -0.05 -0.01 0.01 0.03 3 6 0.05 -0.03 -0.04 -0.01 -0.01 0.05 0.01 0.01 -0.03 4 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 1 0.05 -0.35 -0.27 -0.02 0.16 0.12 0.01 -0.17 -0.12 6 1 0.05 0.35 -0.26 0.02 0.17 -0.13 -0.01 -0.17 0.12 7 6 0.01 -0.04 0.00 0.04 -0.01 0.01 -0.04 0.00 0.01 8 1 -0.16 0.25 -0.13 0.03 -0.08 0.04 -0.04 0.19 -0.07 9 6 0.01 0.04 0.01 -0.04 -0.01 -0.01 0.04 0.00 -0.01 10 1 -0.16 -0.25 -0.13 -0.03 -0.09 -0.04 0.04 0.19 0.07 11 1 0.00 -0.03 0.39 -0.04 -0.02 0.38 -0.11 0.02 -0.42 12 1 0.00 0.03 0.40 0.04 -0.02 -0.37 0.11 0.02 0.42 13 6 -0.04 0.08 0.03 -0.01 -0.01 -0.09 -0.03 0.00 -0.03 14 1 -0.09 0.10 0.03 0.00 0.32 0.07 -0.12 0.32 0.08 15 1 0.07 -0.06 -0.03 0.12 -0.41 0.01 0.10 -0.27 -0.04 16 6 -0.04 -0.08 0.03 0.01 -0.01 0.09 0.03 0.00 0.03 17 1 -0.09 -0.11 0.04 -0.01 0.32 -0.06 0.12 0.32 -0.08 18 1 0.07 0.07 -0.03 -0.12 -0.41 -0.01 -0.10 -0.27 0.04 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 23 1 -0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 1145.2624 1156.0299 1183.9686 Red. masses -- 4.0579 1.7016 1.4839 Frc consts -- 3.1359 1.3398 1.2256 IR Inten -- 155.1997 6.2275 2.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.02 0.12 0.02 0.00 0.05 0.03 -0.01 3 6 0.03 0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 4 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 6 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 7 6 -0.18 -0.08 0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 8 1 0.15 -0.36 0.16 -0.09 0.03 0.01 -0.08 0.03 -0.02 9 6 -0.18 0.08 0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 10 1 0.15 0.36 0.16 -0.09 -0.03 0.01 -0.08 -0.03 -0.02 11 1 -0.02 0.05 -0.29 -0.19 -0.04 0.24 0.30 0.00 -0.24 12 1 -0.02 -0.05 -0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 13 6 0.00 0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 14 1 -0.03 0.11 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 15 1 0.07 -0.02 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 16 6 0.00 -0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 17 1 -0.03 -0.11 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 18 1 0.07 0.02 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 19 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 20 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 22 1 0.13 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 23 1 -0.13 0.00 0.13 0.03 0.00 -0.05 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9142 1214.1125 1216.3865 Red. masses -- 1.8932 1.6055 1.6122 Frc consts -- 1.5927 1.3944 1.4055 IR Inten -- 0.7891 9.8500 0.6458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 2 6 0.16 -0.01 -0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 3 6 -0.16 -0.01 0.01 0.02 0.03 0.06 -0.02 0.03 0.05 4 6 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 5 1 0.04 0.00 0.01 0.04 -0.24 -0.18 0.00 -0.06 -0.03 6 1 -0.04 0.00 -0.01 0.04 0.24 -0.18 0.00 -0.05 0.02 7 6 -0.02 0.03 -0.02 -0.09 0.05 -0.04 0.06 -0.10 0.08 8 1 -0.32 -0.17 0.06 0.57 0.08 -0.02 -0.11 0.51 -0.21 9 6 0.02 0.03 0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 10 1 0.32 -0.17 -0.06 0.57 -0.08 -0.02 0.12 0.50 0.21 11 1 0.50 0.01 -0.18 0.16 0.03 -0.04 0.31 0.02 0.09 12 1 -0.50 0.01 0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 13 6 0.08 0.00 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 14 1 -0.08 0.11 0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 15 1 0.08 -0.02 -0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 16 6 -0.08 0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 17 1 0.08 0.11 -0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 18 1 -0.08 -0.02 0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 19 8 0.01 -0.03 -0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 20 8 -0.01 -0.03 0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 21 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 22 1 0.00 0.14 0.00 0.05 0.00 -0.03 0.00 -0.28 0.00 23 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1232.2070 1234.3010 1266.0039 Red. masses -- 1.6110 1.8914 1.4282 Frc consts -- 1.4412 1.6978 1.3487 IR Inten -- 3.6672 3.3283 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 0.02 2 6 -0.07 0.00 -0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 3 6 0.07 0.00 0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 4 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 5 1 -0.02 0.03 0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 6 1 0.02 0.03 -0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 7 6 0.08 0.00 0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 8 1 -0.50 -0.05 0.03 -0.42 -0.17 0.10 -0.26 0.04 -0.04 9 6 -0.08 0.01 -0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 10 1 0.51 -0.05 -0.03 -0.42 0.17 0.10 0.26 0.04 0.04 11 1 -0.16 0.01 -0.23 0.21 0.03 0.21 0.00 -0.03 0.39 12 1 0.16 0.01 0.23 0.21 -0.03 0.21 -0.01 -0.02 -0.39 13 6 -0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 14 1 0.12 -0.04 0.00 -0.03 0.06 0.01 -0.02 0.08 0.05 15 1 -0.04 0.05 0.01 -0.15 0.18 0.10 0.07 0.01 -0.12 16 6 0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 17 1 -0.12 -0.04 0.00 -0.03 -0.06 0.01 0.02 0.08 -0.05 18 1 0.04 0.05 -0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 19 8 0.04 -0.03 -0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 20 8 -0.04 -0.03 0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 21 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 22 1 0.00 0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 23 1 0.00 0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 43 44 45 A A A Frequencies -- 1269.8485 1284.4770 1290.6413 Red. masses -- 1.6490 1.1253 1.1234 Frc consts -- 1.5667 1.0938 1.1025 IR Inten -- 9.3089 19.2498 3.6589 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 2 6 -0.10 0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.02 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 4 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 5 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 0.01 -0.03 -0.03 6 1 -0.05 -0.09 0.08 0.00 -0.10 0.07 0.01 0.03 -0.03 7 6 0.02 0.07 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.00 8 1 0.10 -0.14 0.10 0.01 0.01 0.00 -0.06 -0.01 0.01 9 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 0.01 11 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 0.02 0.00 -0.03 12 1 0.43 0.01 0.14 0.01 -0.01 -0.02 0.02 0.00 -0.03 13 6 0.00 0.09 0.02 0.04 0.03 -0.02 0.01 0.01 -0.01 14 1 0.09 -0.17 -0.06 -0.42 -0.16 -0.14 -0.05 -0.09 -0.05 15 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 -0.02 -0.07 0.08 16 6 0.00 -0.09 0.02 -0.04 0.03 0.02 0.01 -0.01 -0.01 17 1 0.09 0.17 -0.06 0.42 -0.16 0.14 -0.05 0.09 -0.05 18 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 -0.02 0.07 0.08 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 0.10 23 1 0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.00 0.65 46 47 48 A A A Frequencies -- 1293.3088 1293.8484 1296.2922 Red. masses -- 1.6065 1.1333 1.6172 Frc consts -- 1.5832 1.1178 1.6011 IR Inten -- 6.3590 22.9065 0.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 0.00 0.01 0.01 -0.03 -0.07 2 6 0.02 0.02 0.04 0.00 -0.01 -0.03 -0.01 0.00 0.07 3 6 -0.02 0.02 -0.04 0.00 0.01 -0.03 0.01 0.00 -0.07 4 6 0.00 -0.04 0.08 0.00 0.00 0.01 -0.01 -0.03 0.07 5 1 -0.01 0.26 0.17 -0.01 0.03 0.03 -0.01 0.15 0.08 6 1 0.01 0.26 -0.17 -0.01 -0.03 0.03 0.01 0.15 -0.08 7 6 -0.06 -0.04 0.02 -0.01 0.01 0.01 0.06 0.02 -0.02 8 1 0.08 0.15 -0.07 0.03 -0.05 0.03 -0.29 -0.04 0.01 9 6 0.06 -0.04 -0.02 -0.01 -0.01 0.01 -0.06 0.02 0.02 10 1 -0.08 0.15 0.07 0.03 0.05 0.03 0.29 -0.04 -0.01 11 1 0.14 0.02 0.00 0.00 0.00 0.08 0.04 -0.01 0.04 12 1 -0.14 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 -0.04 13 6 -0.03 0.03 0.02 -0.04 -0.04 0.02 -0.04 0.07 0.03 14 1 0.07 -0.13 -0.04 0.34 0.28 0.17 -0.05 -0.28 -0.11 15 1 0.12 -0.18 -0.07 0.12 0.26 -0.39 0.13 -0.34 0.04 16 6 0.03 0.03 -0.02 -0.04 0.04 0.02 0.04 0.07 -0.03 17 1 -0.07 -0.14 0.04 0.34 -0.28 0.17 0.05 -0.28 0.11 18 1 -0.12 -0.18 0.07 0.12 -0.26 -0.39 -0.13 -0.34 -0.04 19 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 -0.11 0.00 0.02 0.00 -0.01 0.00 0.09 0.00 22 1 0.00 0.48 0.00 -0.17 0.00 0.03 0.00 -0.33 0.00 23 1 0.00 0.52 0.00 -0.03 0.00 0.16 0.00 -0.38 0.00 49 50 51 A A A Frequencies -- 1312.0652 1332.5057 1746.0959 Red. masses -- 1.7606 1.7881 8.3662 Frc consts -- 1.7858 1.8706 15.0284 IR Inten -- 19.8385 16.7123 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 5 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 6 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 7 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 9 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 10 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 11 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 12 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 13 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 14 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 15 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 16 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 17 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 18 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5898 2666.6046 2688.6536 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5444 4.5299 4.6514 IR Inten -- 22.5383 0.1317 66.8275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 14 1 0.00 0.00 0.00 -0.08 -0.19 0.46 0.07 0.19 -0.46 15 1 0.00 0.00 0.00 0.40 0.18 0.24 -0.39 -0.18 -0.23 16 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 17 1 0.00 0.00 0.00 0.08 -0.19 -0.46 0.07 -0.19 -0.46 18 1 0.00 0.00 0.00 -0.40 0.18 -0.24 -0.39 0.18 -0.23 19 8 0.00 0.00 0.00 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 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2695.7616 2702.4438 2705.3957 Red. masses -- 1.0673 1.0620 1.0489 Frc consts -- 4.5700 4.5698 4.5233 IR Inten -- 17.4135 70.6340 40.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 8 1 -0.03 0.28 0.64 -0.02 0.26 0.57 0.01 -0.12 -0.27 9 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 10 1 0.03 0.28 -0.64 -0.02 -0.26 0.57 0.01 0.12 -0.27 11 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 12 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 -0.01 15 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 -0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 -0.01 18 1 0.02 -0.01 0.01 0.04 -0.02 0.02 -0.02 0.01 -0.01 19 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.05 0.00 0.22 0.10 0.00 0.43 23 1 0.00 0.00 0.00 -0.35 0.00 -0.08 -0.77 0.00 -0.18 58 59 60 A A A Frequencies -- 2717.5108 2718.9677 2748.0666 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6805 IR Inten -- 97.8456 1.2637 27.2790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 -0.01 11 1 -0.01 0.71 0.03 -0.01 0.69 0.03 0.00 0.04 0.00 12 1 0.01 0.70 -0.03 -0.01 -0.70 0.03 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 14 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 0.17 -0.46 15 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.39 0.17 0.27 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 17 1 0.00 -0.01 -0.03 0.00 0.02 0.05 -0.05 0.17 0.46 18 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 -0.39 0.17 -0.27 19 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7140 2765.9981 2778.6166 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8300 4.9338 IR Inten -- 55.9908 93.7659 73.7385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 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 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 6 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 15 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 16 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.370031543.906261700.12193 X 0.99970 0.00000 -0.02439 Y 0.00000 1.00000 0.00000 Z 0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02696 1.16894 1.06154 Zero-point vibrational energy 485015.8 (Joules/Mol) 115.92157 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.89 266.08 322.45 343.66 456.88 (Kelvin) 507.15 540.87 657.92 759.22 847.72 894.39 992.64 1084.57 1132.38 1201.13 1285.62 1312.69 1330.39 1373.51 1389.39 1390.10 1422.20 1438.98 1488.78 1510.31 1527.90 1536.32 1556.10 1563.24 1595.36 1604.57 1605.08 1646.58 1647.78 1663.27 1703.46 1719.21 1746.83 1750.11 1772.87 1775.88 1821.49 1827.03 1848.07 1856.94 1860.78 1861.56 1865.07 1887.77 1917.18 2512.24 3827.99 3836.64 3868.37 3878.59 3888.21 3892.46 3909.89 3911.98 3953.85 3954.78 3979.65 3997.80 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151862 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.028 18.371 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140780D-69 -69.851460 -160.838931 Total V=0 0.131685D+16 15.119537 34.814020 Vib (Bot) 0.348962D-83 -83.457222 -192.167354 Vib (Bot) 1 0.202346D+01 0.306094 0.704807 Vib (Bot) 2 0.108418D+01 0.035100 0.080820 Vib (Bot) 3 0.881057D+00 -0.054996 -0.126633 Vib (Bot) 4 0.821348D+00 -0.085473 -0.196809 Vib (Bot) 5 0.592848D+00 -0.227057 -0.522818 Vib (Bot) 6 0.522580D+00 -0.281847 -0.648976 Vib (Bot) 7 0.482331D+00 -0.316654 -0.729124 Vib (Bot) 8 0.372797D+00 -0.428528 -0.986722 Vib (Bot) 9 0.303729D+00 -0.517514 -1.191620 Vib (Bot) 10 0.256240D+00 -0.591354 -1.361642 Vib (V=0) 0.326419D+02 1.513775 3.485597 Vib (V=0) 1 0.258432D+01 0.412346 0.949461 Vib (V=0) 2 0.169392D+01 0.228892 0.527043 Vib (V=0) 3 0.151305D+01 0.179852 0.414125 Vib (V=0) 4 0.146157D+01 0.164819 0.379509 Vib (V=0) 5 0.127554D+01 0.105695 0.243373 Vib (V=0) 6 0.122325D+01 0.087515 0.201511 Vib (V=0) 7 0.119473D+01 0.077268 0.177917 Vib (V=0) 8 0.112368D+01 0.050643 0.116610 Vib (V=0) 9 0.108502D+01 0.035439 0.081601 Vib (V=0) 10 0.106184D+01 0.026057 0.059999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547245D+06 5.738182 13.212653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000557 -0.000019798 0.000002619 2 6 0.000007409 0.000000683 -0.000004192 3 6 -0.000009054 0.000007093 0.000020318 4 6 -0.000002151 0.000019777 0.000006668 5 1 0.000001716 -0.000003576 -0.000004291 6 1 -0.000004397 0.000001993 -0.000000781 7 6 0.000002295 -0.000012575 0.000013595 8 1 0.000003789 0.000000963 -0.000002405 9 6 0.000008279 0.000001942 -0.000020474 10 1 0.000003958 0.000001554 0.000003064 11 1 0.000001684 -0.000003337 -0.000001227 12 1 -0.000002688 -0.000000757 0.000002274 13 6 -0.000004062 -0.000002112 -0.000008894 14 1 -0.000000537 0.000000875 -0.000000028 15 1 -0.000000348 0.000000292 0.000000317 16 6 -0.000003538 0.000002580 0.000002278 17 1 0.000000348 -0.000000403 -0.000001067 18 1 0.000000991 -0.000000610 0.000000023 19 8 0.000001005 0.000007700 -0.000001864 20 8 -0.000004561 0.000000102 -0.000004960 21 6 0.000004391 -0.000008391 0.000003598 22 1 -0.000000238 0.000004021 -0.000001602 23 1 -0.000004850 0.000001987 -0.000002967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020474 RMS 0.000006402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020807 RMS 0.000002915 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 --- 0.00222 0.00425 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07038 Eigenvalues --- 0.07176 0.07190 0.07643 0.07918 0.08492 Eigenvalues --- 0.09001 0.09542 0.09740 0.09754 0.10039 Eigenvalues --- 0.14220 0.16119 0.18076 0.22178 0.23159 Eigenvalues --- 0.23588 0.24648 0.25109 0.25214 0.25389 Eigenvalues --- 0.25393 0.25540 0.25610 0.25891 0.26697 Eigenvalues --- 0.27422 0.28019 0.29402 0.30041 0.30075 Eigenvalues --- 0.30578 0.31560 0.33294 0.33945 0.34234 Eigenvalues --- 0.42125 0.46277 0.64213 Angle between quadratic step and forces= 68.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 0.00000 0.00000 0.00002 0.00002 2.86175 R2 2.53479 0.00002 0.00000 0.00003 0.00003 2.53482 R3 2.03746 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.93532 0.00000 0.00000 -0.00003 -0.00003 2.93529 R5 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R6 2.93751 0.00000 0.00000 0.00001 0.00001 2.93752 R7 2.86176 0.00000 0.00000 -0.00001 -0.00001 2.86175 R8 2.93521 0.00002 0.00000 0.00008 0.00008 2.93529 R9 2.09221 0.00000 0.00000 -0.00002 -0.00002 2.09219 R10 2.93756 -0.00001 0.00000 -0.00005 -0.00005 2.93752 R11 2.03745 0.00000 0.00000 0.00002 0.00002 2.03747 R12 2.09014 0.00000 0.00000 0.00001 0.00001 2.09015 R13 2.94551 0.00001 0.00000 0.00003 0.00003 2.94554 R14 2.72891 0.00000 0.00000 0.00002 0.00002 2.72893 R15 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R16 2.72893 0.00000 0.00000 -0.00001 -0.00001 2.72893 R17 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R18 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R19 2.92256 0.00000 0.00000 -0.00001 -0.00001 2.92255 R20 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R21 2.08712 0.00000 0.00000 0.00000 0.00000 2.08711 R22 2.72114 0.00000 0.00000 -0.00002 -0.00002 2.72112 R23 2.72110 0.00000 0.00000 0.00002 0.00002 2.72112 R24 2.07686 0.00000 0.00000 0.00000 0.00000 2.07685 R25 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A3 2.20502 0.00000 0.00000 0.00003 0.00003 2.20505 A4 1.90136 0.00000 0.00000 0.00001 0.00001 1.90137 A5 1.95863 0.00000 0.00000 -0.00003 -0.00003 1.95860 A6 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A7 1.92720 0.00000 0.00000 0.00004 0.00004 1.92724 A8 1.85042 0.00000 0.00000 -0.00001 -0.00001 1.85041 A9 1.94970 0.00000 0.00000 -0.00001 -0.00001 1.94969 A10 1.90138 0.00000 0.00000 -0.00001 -0.00001 1.90137 A11 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A12 1.87231 0.00000 0.00000 -0.00001 -0.00001 1.87230 A13 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A14 1.85040 0.00000 0.00000 0.00001 0.00001 1.85041 A15 1.94965 0.00000 0.00000 0.00003 0.00003 1.94969 A16 2.00107 0.00000 0.00000 0.00001 0.00001 2.00108 A17 2.20505 0.00000 0.00000 0.00000 0.00000 2.20505 A18 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A19 1.95552 0.00000 0.00000 0.00004 0.00004 1.95555 A20 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A21 1.94911 0.00000 0.00000 0.00005 0.00005 1.94916 A22 1.99414 0.00000 0.00000 -0.00001 -0.00001 1.99413 A23 1.81340 0.00000 0.00000 -0.00003 -0.00003 1.81336 A24 1.83188 0.00000 0.00000 -0.00005 -0.00005 1.83183 A25 1.91424 0.00000 0.00000 -0.00001 -0.00001 1.91422 A26 1.95558 0.00000 0.00000 -0.00002 -0.00002 1.95555 A27 1.94917 0.00000 0.00000 -0.00001 -0.00001 1.94916 A28 1.99414 0.00000 0.00000 -0.00002 -0.00002 1.99413 A29 1.83181 0.00000 0.00000 0.00002 0.00002 1.83183 A30 1.81331 0.00000 0.00000 0.00005 0.00005 1.81336 A31 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A32 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A33 1.91811 0.00000 0.00000 0.00001 0.00001 1.91811 A34 1.85324 0.00000 0.00000 -0.00002 -0.00002 1.85323 A35 1.93432 0.00000 0.00000 0.00000 0.00000 1.93433 A36 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A37 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A38 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A39 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A40 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A41 1.92453 0.00000 0.00000 0.00001 0.00001 1.92455 A42 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A43 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A44 1.90017 0.00000 0.00000 -0.00002 -0.00002 1.90015 A45 1.85481 0.00000 0.00000 -0.00003 -0.00003 1.85478 A46 1.91531 0.00000 0.00000 0.00006 0.00006 1.91536 A47 1.87260 0.00001 0.00000 0.00005 0.00005 1.87265 A48 1.91539 0.00000 0.00000 -0.00003 -0.00003 1.91536 A49 1.87266 0.00000 0.00000 -0.00001 -0.00001 1.87265 A50 2.02509 0.00000 0.00000 -0.00005 -0.00005 2.02505 D1 -0.98932 0.00000 0.00000 -0.00007 -0.00007 -0.98939 D2 -3.12896 0.00000 0.00000 -0.00011 -0.00011 -3.12907 D3 1.00644 0.00000 0.00000 -0.00007 -0.00007 1.00636 D4 2.15222 0.00000 0.00000 -0.00014 -0.00014 2.15208 D5 0.01258 0.00000 0.00000 -0.00018 -0.00018 0.01240 D6 -2.13521 0.00000 0.00000 -0.00014 -0.00014 -2.13535 D7 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 D8 3.14144 0.00000 0.00000 0.00002 0.00002 3.14146 D9 3.14156 0.00000 0.00000 0.00016 0.00016 -3.14146 D10 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D11 -3.11095 0.00000 0.00000 -0.00002 -0.00002 -3.11097 D12 0.93844 0.00000 0.00000 -0.00003 -0.00003 0.93841 D13 -1.08476 0.00000 0.00000 0.00000 0.00000 -1.08476 D14 -0.95251 0.00000 0.00000 -0.00002 -0.00002 -0.95253 D15 3.09688 0.00000 0.00000 -0.00004 -0.00004 3.09684 D16 1.07369 0.00000 0.00000 -0.00001 -0.00001 1.07368 D17 1.16228 0.00000 0.00000 -0.00002 -0.00002 1.16226 D18 -1.07151 0.00000 0.00000 -0.00004 -0.00004 -1.07155 D19 -3.09470 0.00000 0.00000 -0.00001 -0.00001 -3.09471 D20 -0.95556 0.00000 0.00000 0.00000 0.00000 -0.95556 D21 -3.09399 0.00000 0.00000 0.00001 0.00001 -3.09398 D22 1.15800 0.00000 0.00000 0.00002 0.00002 1.15803 D23 1.07411 0.00000 0.00000 0.00001 0.00001 1.07412 D24 -1.06432 0.00000 0.00000 0.00002 0.00002 -1.06430 D25 -3.09551 0.00000 0.00000 0.00003 0.00003 -3.09548 D26 -3.10885 0.00000 0.00000 0.00004 0.00004 -3.10880 D27 1.03591 0.00000 0.00000 0.00006 0.00006 1.03596 D28 -0.99528 0.00000 0.00000 0.00007 0.00007 -0.99521 D29 0.98945 0.00000 0.00000 -0.00006 -0.00006 0.98939 D30 -2.15208 0.00000 0.00000 0.00000 0.00000 -2.15208 D31 3.12917 0.00000 0.00000 -0.00010 -0.00010 3.12907 D32 -0.01236 0.00000 0.00000 -0.00004 -0.00004 -0.01240 D33 -1.00630 0.00000 0.00000 -0.00006 -0.00006 -1.00636 D34 2.13535 0.00000 0.00000 0.00000 0.00000 2.13535 D35 -0.93837 0.00000 0.00000 -0.00004 -0.00004 -0.93841 D36 3.11096 0.00000 0.00000 0.00001 0.00001 3.11097 D37 1.08479 0.00000 0.00000 -0.00003 -0.00003 1.08476 D38 -3.09682 0.00000 0.00000 -0.00002 -0.00002 -3.09684 D39 0.95251 0.00000 0.00000 0.00003 0.00003 0.95253 D40 -1.07366 0.00000 0.00000 -0.00002 -0.00002 -1.07368 D41 1.07159 0.00000 0.00000 -0.00005 -0.00005 1.07155 D42 -1.16226 0.00000 0.00000 0.00000 0.00000 -1.16226 D43 3.09475 0.00000 0.00000 -0.00004 -0.00004 3.09471 D44 3.09398 0.00000 0.00000 0.00001 0.00001 3.09398 D45 -1.15802 0.00000 0.00000 -0.00001 -0.00001 -1.15803 D46 0.95557 0.00000 0.00000 -0.00001 -0.00001 0.95556 D47 1.06429 0.00000 0.00000 0.00001 0.00001 1.06430 D48 3.09548 0.00000 0.00000 0.00000 0.00000 3.09548 D49 -1.07412 0.00000 0.00000 0.00000 0.00000 -1.07412 D50 -1.03599 0.00000 0.00000 0.00003 0.00003 -1.03596 D51 0.99519 0.00000 0.00000 0.00002 0.00002 0.99521 D52 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D53 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D54 2.21219 0.00000 0.00000 0.00002 0.00002 2.21221 D55 -2.09631 0.00000 0.00000 0.00008 0.00008 -2.09623 D56 -2.21224 0.00000 0.00000 0.00003 0.00003 -2.21221 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 1.97471 0.00000 0.00000 0.00004 0.00004 1.97474 D59 2.09613 0.00000 0.00000 0.00010 0.00010 2.09623 D60 -1.97479 0.00000 0.00000 0.00005 0.00005 -1.97474 D61 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D62 1.81331 0.00000 0.00000 -0.00019 -0.00019 1.81312 D63 -2.35877 0.00000 0.00000 -0.00014 -0.00014 -2.35891 D64 -0.25956 0.00000 0.00000 -0.00019 -0.00019 -0.25975 D65 -1.81313 0.00000 0.00000 0.00001 0.00001 -1.81312 D66 0.25975 0.00000 0.00000 0.00000 0.00000 0.25975 D67 2.35890 0.00000 0.00000 0.00001 0.00001 2.35891 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.13350 0.00000 0.00000 0.00000 0.00000 2.13351 D70 -2.10275 0.00000 0.00000 0.00001 0.00001 -2.10274 D71 -2.13352 0.00000 0.00000 0.00001 0.00001 -2.13351 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04694 D74 2.10271 0.00000 0.00000 0.00003 0.00003 2.10274 D75 -2.04694 0.00000 0.00000 0.00001 0.00001 -2.04694 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.42622 0.00000 0.00000 0.00020 0.00020 0.42642 D78 -1.64367 0.00000 0.00000 0.00022 0.00022 -1.64345 D79 2.42522 0.00000 0.00000 0.00021 0.00021 2.42543 D80 -0.42630 0.00000 0.00000 -0.00012 -0.00012 -0.42642 D81 1.64353 0.00000 0.00000 -0.00008 -0.00008 1.64345 D82 -2.42527 0.00000 0.00000 -0.00016 -0.00016 -2.42543 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.896235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1061 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1027 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1044 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1045 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0077 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3381 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9398 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2215 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2747 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4203 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0212 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7096 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9409 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2192 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2753 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4247 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0202 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.707 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6531 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3402 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0067 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0428 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6768 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6758 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2557 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.959 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6776 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0463 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6793 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.256 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9552 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.8952 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3534 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2371 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8993 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1829 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8286 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2688 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.8992 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3548 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2372 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.829 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2677 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1822 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8704 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8719 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2728 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.739 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2921 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.744 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.2953 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0292 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.684 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2764 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6647 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.3131 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7207 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3383 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0049 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9914 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -180.0017 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0054 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2445 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.7686 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1519 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.575 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4382 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5177 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5938 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.393 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.3135 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7496 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.2727 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.3487 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.542 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9811 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3596 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1239 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.353 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0255 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.6914 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.3051 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.2885 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.708 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.657 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.3465 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.7645 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.245 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1539 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4348 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.5747 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.5164 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.3977 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5928 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3162 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2719 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3496 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7501 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9792 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3578 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5425 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3581 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.0205 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1201 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7494 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1097 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7518 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0016 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.1425 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0995 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1472 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0063 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.8948 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1477 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8716 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8846 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.8823 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.155 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0014 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.2408 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.4787 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2416 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0006 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2811 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4765 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.2813 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0008 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4206 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -94.1752 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 138.9549 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4254 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 94.1671 -DE/DX = 0.0 ! ! 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:00:17 2018.