Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12556. 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 XO\PRODUCT_OP_631_2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41769 0.77904 -0.85041 C -0.79291 1.30241 -0.02897 C -0.79315 -1.30233 -0.0301 C 0.41763 -0.77848 -0.85093 H 0.45559 1.23165 -1.85972 H 0.45591 -1.23033 -1.86055 C -2.02122 0.67144 -0.65879 H -2.80139 1.30897 -1.04262 C -2.02137 -0.67059 -0.65928 H -2.80181 -1.30765 -1.04335 H -0.81879 -2.40911 -0.04172 H -0.81826 2.40919 -0.03965 C -0.69366 -0.7727 1.42393 H -1.54034 -1.16005 2.01639 H 0.22503 -1.16769 1.89359 C -0.69355 0.77149 1.42459 H -1.54021 1.15844 2.01737 H 0.22514 1.16593 1.89467 O 1.67519 -1.15774 -0.25149 O 1.67552 1.15776 -0.25128 C 2.29467 -0.00013 0.33648 H 2.11899 -0.00024 1.42145 H 3.34968 -0.00021 0.02711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5538 estimate D2E/DX2 ! ! R2 R(1,4) 1.5575 estimate D2E/DX2 ! ! R3 R(1,5) 1.1068 estimate D2E/DX2 ! ! R4 R(1,20) 1.4438 estimate D2E/DX2 ! ! R5 R(2,7) 1.5177 estimate D2E/DX2 ! ! R6 R(2,12) 1.1071 estimate D2E/DX2 ! ! R7 R(2,16) 1.5507 estimate D2E/DX2 ! ! R8 R(3,4) 1.5538 estimate D2E/DX2 ! ! R9 R(3,9) 1.5177 estimate D2E/DX2 ! ! R10 R(3,11) 1.1071 estimate D2E/DX2 ! ! R11 R(3,13) 1.5507 estimate D2E/DX2 ! ! R12 R(4,6) 1.1068 estimate D2E/DX2 ! ! R13 R(4,19) 1.4438 estimate D2E/DX2 ! ! R14 R(7,8) 1.0782 estimate D2E/DX2 ! ! R15 R(7,9) 1.342 estimate D2E/DX2 ! ! R16 R(9,10) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1036 estimate D2E/DX2 ! ! R18 R(13,15) 1.1048 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1036 estimate D2E/DX2 ! ! R21 R(16,18) 1.1048 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.6932 estimate D2E/DX2 ! ! A2 A(2,1,5) 111.7797 estimate D2E/DX2 ! ! A3 A(2,1,20) 111.78 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.119 estimate D2E/DX2 ! ! A5 A(4,1,20) 105.2177 estimate D2E/DX2 ! ! A6 A(5,1,20) 103.9643 estimate D2E/DX2 ! ! A7 A(1,2,7) 105.7319 estimate D2E/DX2 ! ! A8 A(1,2,12) 110.4548 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.2878 estimate D2E/DX2 ! ! A10 A(7,2,12) 113.1455 estimate D2E/DX2 ! ! A11 A(7,2,16) 107.3679 estimate D2E/DX2 ! ! A12 A(12,2,16) 110.6577 estimate D2E/DX2 ! ! A13 A(4,3,9) 105.7398 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.4596 estimate D2E/DX2 ! ! A15 A(4,3,13) 109.2818 estimate D2E/DX2 ! ! A16 A(9,3,11) 113.1417 estimate D2E/DX2 ! ! A17 A(9,3,13) 107.3659 estimate D2E/DX2 ! ! A18 A(11,3,13) 110.6568 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.6945 estimate D2E/DX2 ! ! A20 A(1,4,6) 114.1147 estimate D2E/DX2 ! ! A21 A(1,4,19) 105.2187 estimate D2E/DX2 ! ! A22 A(3,4,6) 111.7909 estimate D2E/DX2 ! ! A23 A(3,4,19) 111.7669 estimate D2E/DX2 ! ! A24 A(6,4,19) 103.9669 estimate D2E/DX2 ! ! A25 A(2,7,8) 119.1786 estimate D2E/DX2 ! ! A26 A(2,7,9) 114.5807 estimate D2E/DX2 ! ! A27 A(8,7,9) 126.2343 estimate D2E/DX2 ! ! A28 A(3,9,7) 114.5817 estimate D2E/DX2 ! ! A29 A(3,9,10) 119.1771 estimate D2E/DX2 ! ! A30 A(7,9,10) 126.2347 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.5291 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2597 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9958 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5142 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.5372 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.9336 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9975 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.5292 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.262 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.5363 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.9326 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.512 estimate D2E/DX2 ! ! A43 A(4,19,21) 109.4739 estimate D2E/DX2 ! ! A44 A(1,20,21) 109.4732 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1791 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5449 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3464 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5483 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3432 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5409 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -55.9617 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -178.7073 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.3247 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 71.6561 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -51.0896 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -173.0575 estimate D2E/DX2 ! ! D7 D(20,1,2,7) -172.2723 estimate D2E/DX2 ! ! D8 D(20,1,2,12) 64.9821 estimate D2E/DX2 ! ! D9 D(20,1,2,16) -56.9859 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.011 estimate D2E/DX2 ! ! D11 D(2,1,4,6) 126.3249 estimate D2E/DX2 ! ! D12 D(2,1,4,19) -120.3577 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -126.2903 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0237 estimate D2E/DX2 ! ! D15 D(5,1,4,19) 113.341 estimate D2E/DX2 ! ! D16 D(20,1,4,3) 120.3939 estimate D2E/DX2 ! ! D17 D(20,1,4,6) -113.2921 estimate D2E/DX2 ! ! D18 D(20,1,4,19) 0.0253 estimate D2E/DX2 ! ! D19 D(2,1,20,21) 107.7394 estimate D2E/DX2 ! ! D20 D(4,1,20,21) -11.2579 estimate D2E/DX2 ! ! D21 D(5,1,20,21) -131.5243 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -121.7772 estimate D2E/DX2 ! ! D23 D(1,2,7,9) 59.0836 estimate D2E/DX2 ! ! D24 D(12,2,7,8) -0.7621 estimate D2E/DX2 ! ! D25 D(12,2,7,9) -179.9012 estimate D2E/DX2 ! ! D26 D(16,2,7,8) 121.6288 estimate D2E/DX2 ! ! D27 D(16,2,7,9) -57.5103 estimate D2E/DX2 ! ! D28 D(1,2,16,13) -59.5151 estimate D2E/DX2 ! ! D29 D(1,2,16,17) 178.8049 estimate D2E/DX2 ! ! D30 D(1,2,16,18) 62.4842 estimate D2E/DX2 ! ! D31 D(7,2,16,13) 54.7171 estimate D2E/DX2 ! ! D32 D(7,2,16,17) -66.9628 estimate D2E/DX2 ! ! D33 D(7,2,16,18) 176.7165 estimate D2E/DX2 ! ! D34 D(12,2,16,13) 178.6391 estimate D2E/DX2 ! ! D35 D(12,2,16,17) 56.9591 estimate D2E/DX2 ! ! D36 D(12,2,16,18) -59.3615 estimate D2E/DX2 ! ! D37 D(9,3,4,1) 55.9431 estimate D2E/DX2 ! ! D38 D(9,3,4,6) -71.6785 estimate D2E/DX2 ! ! D39 D(9,3,4,19) 172.2479 estimate D2E/DX2 ! ! D40 D(11,3,4,1) 178.692 estimate D2E/DX2 ! ! D41 D(11,3,4,6) 51.0704 estimate D2E/DX2 ! ! D42 D(11,3,4,19) -65.0033 estimate D2E/DX2 ! ! D43 D(13,3,4,1) -59.3422 estimate D2E/DX2 ! ! D44 D(13,3,4,6) 173.0363 estimate D2E/DX2 ! ! D45 D(13,3,4,19) 56.9626 estimate D2E/DX2 ! ! D46 D(4,3,9,7) -59.0689 estimate D2E/DX2 ! ! D47 D(4,3,9,10) 121.8001 estimate D2E/DX2 ! ! D48 D(11,3,9,7) 179.9069 estimate D2E/DX2 ! ! D49 D(11,3,9,10) 0.7759 estimate D2E/DX2 ! ! D50 D(13,3,9,7) 57.521 estimate D2E/DX2 ! ! D51 D(13,3,9,10) -121.61 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -178.7982 estimate D2E/DX2 ! ! D53 D(4,3,13,15) -62.4763 estimate D2E/DX2 ! ! D54 D(4,3,13,16) 59.5218 estimate D2E/DX2 ! ! D55 D(9,3,13,14) 66.9643 estimate D2E/DX2 ! ! D56 D(9,3,13,15) -176.7138 estimate D2E/DX2 ! ! D57 D(9,3,13,16) -54.7157 estimate D2E/DX2 ! ! D58 D(11,3,13,14) -56.9511 estimate D2E/DX2 ! ! D59 D(11,3,13,15) 59.3708 estimate D2E/DX2 ! ! D60 D(11,3,13,16) -178.6311 estimate D2E/DX2 ! ! D61 D(1,4,19,21) 11.216 estimate D2E/DX2 ! ! D62 D(3,4,19,21) -107.7763 estimate D2E/DX2 ! ! D63 D(6,4,19,21) 131.4792 estimate D2E/DX2 ! ! D64 D(2,7,9,3) -0.0077 estimate D2E/DX2 ! ! D65 D(2,7,9,10) 179.0517 estimate D2E/DX2 ! ! D66 D(8,7,9,3) -179.0758 estimate D2E/DX2 ! ! D67 D(8,7,9,10) -0.0165 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -0.0021 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0758 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0039 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -121.0794 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0015 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9188 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.9964 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9256 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0054 estimate D2E/DX2 ! ! D77 D(4,19,21,20) -18.4599 estimate D2E/DX2 ! ! D78 D(4,19,21,22) 100.3163 estimate D2E/DX2 ! ! D79 D(4,19,21,23) -133.5123 estimate D2E/DX2 ! ! D80 D(1,20,21,19) 18.4775 estimate D2E/DX2 ! ! D81 D(1,20,21,22) -100.2966 estimate D2E/DX2 ! ! D82 D(1,20,21,23) 133.532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417687 0.779038 -0.850406 2 6 0 -0.792913 1.302405 -0.028967 3 6 0 -0.793147 -1.302330 -0.030095 4 6 0 0.417626 -0.778477 -0.850932 5 1 0 0.455585 1.231652 -1.859718 6 1 0 0.455906 -1.230326 -1.860545 7 6 0 -2.021215 0.671443 -0.658788 8 1 0 -2.801389 1.308966 -1.042616 9 6 0 -2.021374 -0.670591 -0.659282 10 1 0 -2.801809 -1.307654 -1.043354 11 1 0 -0.818792 -2.409107 -0.041718 12 1 0 -0.818260 2.409190 -0.039647 13 6 0 -0.693659 -0.772696 1.423933 14 1 0 -1.540335 -1.160045 2.016394 15 1 0 0.225026 -1.167687 1.893594 16 6 0 -0.693553 0.771487 1.424588 17 1 0 -1.540207 1.158438 2.017367 18 1 0 0.225141 1.165933 1.894669 19 8 0 1.675194 -1.157740 -0.251492 20 8 0 1.675521 1.157764 -0.251278 21 6 0 2.294672 -0.000129 0.336479 22 1 0 2.118988 -0.000242 1.421448 23 1 0 3.349675 -0.000213 0.027113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553778 0.000000 3 C 2.543840 2.604735 0.000000 4 C 1.557515 2.543836 1.553759 0.000000 5 H 1.106800 2.217071 3.365697 2.249380 0.000000 6 H 2.249308 3.365851 2.217175 1.106775 2.461978 7 C 2.448783 1.517733 2.408150 2.843788 2.809022 8 H 3.268060 2.249778 3.446317 3.841382 3.358796 9 C 2.843760 2.408138 1.517733 2.448896 3.345878 10 H 3.841441 3.446310 2.249766 3.268305 4.210124 11 H 3.513848 3.711624 1.107135 2.200571 4.264304 12 H 2.200521 1.107127 3.711617 3.513804 2.514346 13 C 2.969105 2.535116 1.550680 2.531797 4.015039 14 H 3.976485 3.287218 2.183266 3.492959 4.972741 15 H 3.369925 3.291473 2.180684 2.778669 4.460643 16 C 2.531898 1.550667 2.535101 2.969023 3.509834 17 H 3.493052 2.183268 3.287184 3.976417 4.361231 18 H 2.778884 2.180696 3.291496 3.369882 3.762027 19 O 2.385609 3.491902 2.482465 1.443830 3.127784 20 O 1.443792 2.482642 3.492178 2.385564 2.020095 21 C 2.353480 3.370953 3.371162 2.353523 3.118142 22 H 2.943301 3.504249 3.504703 2.943466 3.879500 23 H 3.158136 4.342925 4.343012 3.158096 3.667885 6 7 8 9 10 6 H 0.000000 7 C 3.346203 0.000000 8 H 4.210342 1.078161 0.000000 9 C 2.809493 1.342034 2.161947 0.000000 10 H 3.359537 2.161954 2.616620 1.078165 0.000000 11 H 2.514460 3.363983 4.330884 2.202278 2.479683 12 H 4.264416 2.202317 2.479766 3.363998 4.330915 13 C 3.509804 2.861061 3.854829 2.472456 3.289070 14 H 4.361258 3.277528 4.128416 2.762283 3.312878 15 H 3.761753 3.865573 4.890228 3.436654 4.219832 16 C 4.015048 2.472479 3.289218 2.860981 3.854648 17 H 4.972812 2.762307 3.313116 3.277395 4.128106 18 H 4.460599 3.436681 4.219951 3.865529 4.890096 19 O 2.020144 4.144302 5.172070 3.750763 4.548964 20 O 3.127327 3.750791 4.548824 4.144440 5.172248 21 C 3.117909 4.479782 5.439253 4.479879 5.439456 22 H 3.879488 4.681861 5.656478 4.682030 5.656750 23 H 3.667469 5.456010 6.379174 5.456071 6.379346 11 12 13 14 15 11 H 0.000000 12 H 4.818297 0.000000 13 C 2.200371 3.504567 0.000000 14 H 2.513286 4.181882 1.103589 0.000000 15 H 2.525096 4.197608 1.104799 1.769643 0.000000 16 C 3.504557 2.200365 1.544183 2.190454 2.196395 17 H 4.181824 2.513343 2.190453 2.318483 2.922708 18 H 4.197654 2.525065 2.196376 2.922652 2.333620 19 O 2.798194 4.357199 2.926905 3.934837 2.589301 20 O 4.357532 2.798178 3.485114 4.566870 3.480249 21 C 3.954727 3.954318 3.272543 4.344514 2.840992 22 H 4.071122 4.070330 2.916792 3.884553 2.274410 23 H 4.814938 4.814703 4.346997 5.405058 3.822326 16 17 18 19 20 16 C 0.000000 17 H 1.103604 0.000000 18 H 1.104791 1.769623 0.000000 19 O 3.484555 4.566312 3.479672 0.000000 20 O 2.927499 3.935436 2.590127 2.315504 0.000000 21 C 3.272440 4.344417 2.840883 1.438585 1.438583 22 H 2.916498 3.884246 2.273886 2.082182 2.082223 23 H 4.346970 5.405047 3.822352 2.054599 2.054557 21 22 23 21 C 0.000000 22 H 1.099101 0.000000 23 H 1.099427 1.859774 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 0.417687 0.779038 -0.850406 2 6 0 -0.792913 1.302405 -0.028967 3 6 0 -0.793147 -1.302330 -0.030095 4 6 0 0.417626 -0.778477 -0.850932 5 1 0 0.455585 1.231652 -1.859718 6 1 0 0.455906 -1.230326 -1.860545 7 6 0 -2.021215 0.671443 -0.658788 8 1 0 -2.801389 1.308966 -1.042616 9 6 0 -2.021374 -0.670591 -0.659282 10 1 0 -2.801809 -1.307654 -1.043354 11 1 0 -0.818792 -2.409107 -0.041718 12 1 0 -0.818260 2.409190 -0.039647 13 6 0 -0.693659 -0.772696 1.423933 14 1 0 -1.540335 -1.160045 2.016394 15 1 0 0.225026 -1.167687 1.893594 16 6 0 -0.693553 0.771487 1.424588 17 1 0 -1.540207 1.158438 2.017367 18 1 0 0.225141 1.165933 1.894669 19 8 0 1.675194 -1.157740 -0.251492 20 8 0 1.675521 1.157764 -0.251278 21 6 0 2.294672 -0.000129 0.336479 22 1 0 2.118988 -0.000242 1.421448 23 1 0 3.349675 -0.000213 0.027113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948941 1.1848682 1.0821490 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1362058907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580172082 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19393 -10.18545 -10.18462 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98004 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40658 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38517 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13058 0.13836 0.14128 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22474 0.22574 0.24147 0.24396 Alpha virt. eigenvalues -- 0.25303 0.27977 0.31423 0.34449 0.39523 Alpha virt. eigenvalues -- 0.42257 0.48622 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55663 0.56264 0.59282 0.59885 Alpha virt. eigenvalues -- 0.60435 0.62276 0.63956 0.64070 0.66156 Alpha virt. eigenvalues -- 0.67635 0.67881 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80529 0.80981 0.82926 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85292 0.85981 0.86572 Alpha virt. eigenvalues -- 0.87999 0.89806 0.91347 0.91366 0.93356 Alpha virt. eigenvalues -- 0.93760 0.94215 0.96162 1.03116 1.03661 Alpha virt. eigenvalues -- 1.07407 1.10333 1.11335 1.16169 1.17371 Alpha virt. eigenvalues -- 1.20409 1.22200 1.25957 1.30554 1.33186 Alpha virt. eigenvalues -- 1.37717 1.39369 1.49004 1.49427 1.53747 Alpha virt. eigenvalues -- 1.58192 1.58971 1.63596 1.64051 1.67747 Alpha virt. eigenvalues -- 1.69807 1.71823 1.73121 1.76150 1.77607 Alpha virt. eigenvalues -- 1.79276 1.82330 1.82694 1.86579 1.89713 Alpha virt. eigenvalues -- 1.92388 1.93218 1.96643 1.99086 2.00905 Alpha virt. eigenvalues -- 2.02538 2.04853 2.05061 2.07262 2.10159 Alpha virt. eigenvalues -- 2.11852 2.12480 2.18820 2.19881 2.20268 Alpha virt. eigenvalues -- 2.23605 2.25155 2.30639 2.35097 2.37164 Alpha virt. eigenvalues -- 2.38502 2.40625 2.42824 2.43780 2.44721 Alpha virt. eigenvalues -- 2.47301 2.53455 2.57486 2.60870 2.66171 Alpha virt. eigenvalues -- 2.66690 2.69715 2.69735 2.73108 2.77434 Alpha virt. eigenvalues -- 2.78652 2.82346 2.87195 2.89517 2.91329 Alpha virt. eigenvalues -- 2.99833 3.15195 3.99737 4.17102 4.18453 Alpha virt. eigenvalues -- 4.26442 4.28147 4.41677 4.42833 4.55716 Alpha virt. eigenvalues -- 4.56500 4.70944 5.02848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901054 0.344431 -0.046611 0.326147 0.374896 -0.034084 2 C 0.344431 5.068193 0.008567 -0.046621 -0.057196 0.003154 3 C -0.046611 0.008567 5.068130 0.344442 0.003151 -0.057177 4 C 0.326147 -0.046621 0.344442 4.901097 -0.034072 0.374893 5 H 0.374896 -0.057196 0.003151 -0.034072 0.607851 -0.005356 6 H -0.034084 0.003154 -0.057177 0.374893 -0.005356 0.607845 7 C -0.036276 0.342992 -0.049414 -0.016838 0.001915 0.001162 8 H 0.002529 -0.044067 0.005332 -0.000007 0.000257 0.000006 9 C -0.016833 -0.049405 0.343033 -0.036266 0.001161 0.001913 10 H -0.000006 0.005332 -0.044067 0.002530 0.000006 0.000256 11 H 0.005106 -0.000038 0.369554 -0.035568 -0.000130 -0.004831 12 H -0.035571 0.369554 -0.000038 0.005107 -0.004831 -0.000130 13 C -0.024033 -0.039866 0.345124 -0.025015 0.000035 0.005564 14 H 0.000180 0.001718 -0.030135 0.004390 0.000008 -0.000132 15 H 0.002704 0.001512 -0.033157 -0.010018 -0.000033 0.000240 16 C -0.025009 0.345127 -0.039873 -0.024033 0.005565 0.000035 17 H 0.004390 -0.030130 0.001718 0.000180 -0.000132 0.000008 18 H -0.010011 -0.033159 0.001513 0.002703 0.000240 -0.000033 19 O -0.031241 -0.001106 -0.046732 0.219236 0.002536 -0.044322 20 O 0.219250 -0.046718 -0.001099 -0.031254 -0.044323 0.002535 21 C -0.053681 0.000729 0.000737 -0.053687 0.005784 0.005782 22 H 0.002392 0.002595 0.002593 0.002402 -0.000563 -0.000563 23 H 0.002741 -0.000398 -0.000398 0.002736 0.000197 0.000197 7 8 9 10 11 12 1 C -0.036276 0.002529 -0.016833 -0.000006 0.005106 -0.035571 2 C 0.342992 -0.044067 -0.049405 0.005332 -0.000038 0.369554 3 C -0.049414 0.005332 0.343033 -0.044067 0.369554 -0.000038 4 C -0.016838 -0.000007 -0.036266 0.002530 -0.035568 0.005107 5 H 0.001915 0.000257 0.001161 0.000006 -0.000130 -0.004831 6 H 0.001162 0.000006 0.001913 0.000256 -0.004831 -0.000130 7 C 4.984019 0.367391 0.652721 -0.047092 0.006466 -0.033901 8 H 0.367391 0.592857 -0.047090 -0.006086 -0.000115 -0.006161 9 C 0.652721 -0.047090 4.983973 0.367390 -0.033906 0.006466 10 H -0.047092 -0.006086 0.367390 0.592858 -0.006161 -0.000115 11 H 0.006466 -0.000115 -0.033906 -0.006161 0.608526 0.000001 12 H -0.033901 -0.006161 0.006466 -0.000115 0.000001 0.608525 13 C -0.034146 -0.000178 -0.027290 0.003723 -0.040289 0.005117 14 H 0.002035 -0.000009 -0.004723 0.000541 -0.002431 -0.000147 15 H 0.000925 0.000021 0.005232 -0.000204 -0.001192 -0.000133 16 C -0.027274 0.003723 -0.034155 -0.000178 0.005118 -0.040295 17 H -0.004727 0.000541 0.002037 -0.000009 -0.000147 -0.002430 18 H 0.005232 -0.000204 0.000926 0.000021 -0.000133 -0.001192 19 O 0.000858 0.000003 0.002648 -0.000059 0.000921 -0.000068 20 O 0.002648 -0.000059 0.000858 0.000003 -0.000068 0.000922 21 C -0.000136 0.000001 -0.000137 0.000001 -0.000360 -0.000361 22 H -0.000114 0.000001 -0.000114 0.000001 0.000075 0.000075 23 H 0.000015 0.000000 0.000015 0.000000 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.024033 0.000180 0.002704 -0.025009 0.004390 -0.010011 2 C -0.039866 0.001718 0.001512 0.345127 -0.030130 -0.033159 3 C 0.345124 -0.030135 -0.033157 -0.039873 0.001718 0.001513 4 C -0.025015 0.004390 -0.010018 -0.024033 0.000180 0.002703 5 H 0.000035 0.000008 -0.000033 0.005565 -0.000132 0.000240 6 H 0.005564 -0.000132 0.000240 0.000035 0.000008 -0.000033 7 C -0.034146 0.002035 0.000925 -0.027274 -0.004727 0.005232 8 H -0.000178 -0.000009 0.000021 0.003723 0.000541 -0.000204 9 C -0.027290 -0.004723 0.005232 -0.034155 0.002037 0.000926 10 H 0.003723 0.000541 -0.000204 -0.000178 -0.000009 0.000021 11 H -0.040289 -0.002431 -0.001192 0.005118 -0.000147 -0.000133 12 H 0.005117 -0.000147 -0.000133 -0.040295 -0.002430 -0.001192 13 C 5.092630 0.368140 0.360274 0.356036 -0.031222 -0.034275 14 H 0.368140 0.593576 -0.035494 -0.031221 -0.011335 0.004334 15 H 0.360274 -0.035494 0.592684 -0.034268 0.004335 -0.010890 16 C 0.356036 -0.031221 -0.034268 5.092607 0.368143 0.360278 17 H -0.031222 -0.011335 0.004335 0.368143 0.593571 -0.035499 18 H -0.034275 0.004334 -0.010890 0.360278 -0.035499 0.592725 19 O -0.002145 0.000185 0.010298 0.000942 -0.000019 -0.000406 20 O 0.000939 -0.000018 -0.000405 -0.002132 0.000184 0.010279 21 C 0.000531 0.000028 -0.000876 0.000534 0.000028 -0.000875 22 H -0.000998 0.000003 0.000132 -0.001000 0.000004 0.000132 23 H 0.000144 -0.000002 0.000142 0.000144 -0.000002 0.000142 19 20 21 22 23 1 C -0.031241 0.219250 -0.053681 0.002392 0.002741 2 C -0.001106 -0.046718 0.000729 0.002595 -0.000398 3 C -0.046732 -0.001099 0.000737 0.002593 -0.000398 4 C 0.219236 -0.031254 -0.053687 0.002402 0.002736 5 H 0.002536 -0.044323 0.005784 -0.000563 0.000197 6 H -0.044322 0.002535 0.005782 -0.000563 0.000197 7 C 0.000858 0.002648 -0.000136 -0.000114 0.000015 8 H 0.000003 -0.000059 0.000001 0.000001 0.000000 9 C 0.002648 0.000858 -0.000137 -0.000114 0.000015 10 H -0.000059 0.000003 0.000001 0.000001 0.000000 11 H 0.000921 -0.000068 -0.000360 0.000075 -0.000002 12 H -0.000068 0.000922 -0.000361 0.000075 -0.000002 13 C -0.002145 0.000939 0.000531 -0.000998 0.000144 14 H 0.000185 -0.000018 0.000028 0.000003 -0.000002 15 H 0.010298 -0.000405 -0.000876 0.000132 0.000142 16 C 0.000942 -0.002132 0.000534 -0.001000 0.000144 17 H -0.000019 0.000184 0.000028 0.000004 -0.000002 18 H -0.000406 0.010279 -0.000875 0.000132 0.000142 19 O 8.286433 -0.046047 0.254728 -0.052601 -0.034349 20 O -0.046047 8.286376 0.254747 -0.052588 -0.034352 21 C 0.254728 0.254747 4.661003 0.347650 0.371799 22 H -0.052601 -0.052588 0.347650 0.684230 -0.062504 23 H -0.034349 -0.034352 0.371799 -0.062504 0.604565 Mulliken charges: 1 1 C 0.127535 2 C -0.145200 3 C -0.145191 4 C 0.127516 5 H 0.143034 6 H 0.143039 7 C -0.118463 8 H 0.131316 9 C -0.118451 10 H 0.131318 11 H 0.129607 12 H 0.129609 13 C -0.278802 14 H 0.140510 15 H 0.148174 16 C -0.278814 17 H 0.140515 18 H 0.148153 19 O -0.519693 20 O -0.519678 21 C 0.206032 22 H 0.128761 23 H 0.149172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270569 2 C -0.015591 3 C -0.015585 4 C 0.270556 7 C 0.012853 9 C 0.012867 13 C 0.009883 16 C 0.009854 19 O -0.519693 20 O -0.519678 21 C 0.483964 Electronic spatial extent (au): = 1324.6681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3628 Y= 0.0001 Z= 0.1182 Tot= 1.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5425 YY= -66.7330 ZZ= -63.3256 XY= -0.0008 XZ= 2.0300 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3245 YY= -1.8659 ZZ= 1.5414 XY= -0.0008 XZ= 2.0300 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2973 YYY= 0.0046 ZZZ= -2.6990 XYY= -9.5751 XXY= -0.0054 XXZ= 1.7878 XZZ= 6.5512 YZZ= -0.0009 YYZ= -2.7131 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7955 YYYY= -450.9198 ZZZZ= -383.5076 XXXY= -0.0081 XXXZ= 15.5650 YYYX= -0.0027 YYYZ= -0.0003 ZZZX= -8.5324 ZZZY= 0.0041 XXYY= -233.9801 XXZZ= -209.4021 YYZZ= -136.5666 XXYZ= -0.0001 YYXZ= 4.0932 ZZXY= 0.0025 N-N= 6.751362058907D+02 E-N=-2.515437176306D+03 KE= 4.958037198389D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012786591 0.007468263 0.002801114 2 6 -0.002696994 0.001831298 -0.004866297 3 6 -0.002720001 -0.001831632 -0.004850925 4 6 0.012796443 -0.007465901 0.002817326 5 1 -0.006813297 -0.006263888 0.006244802 6 1 -0.006822281 0.006243777 0.006236493 7 6 0.004554453 -0.001286957 0.002545512 8 1 -0.006972238 -0.000386324 -0.003527136 9 6 0.004559246 0.001283761 0.002537594 10 1 -0.006964330 0.000393324 -0.003539522 11 1 0.000220044 0.008646020 -0.001000357 12 1 0.000209892 -0.008640221 -0.001007561 13 6 0.003392264 -0.007540655 0.007602966 14 1 0.003986957 0.000768955 -0.004258496 15 1 -0.005286213 0.001216189 -0.002946782 16 6 0.003382910 0.007529679 0.007615914 17 1 0.003992899 -0.000767199 -0.004264233 18 1 -0.005279381 -0.001208284 -0.002947361 19 8 0.003176552 0.013089561 0.004427382 20 8 0.003174974 -0.013085042 0.004445837 21 6 -0.018835149 0.000006888 -0.023591728 22 1 0.007520332 -0.000000372 -0.000009792 23 1 -0.001363673 -0.000001242 0.009535252 ------------------------------------------------------------------- Cartesian Forces: Max 0.023591728 RMS 0.006554576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013087990 RMS 0.003038641 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 --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15987 0.15998 Eigenvalues --- 0.16292 0.18921 0.20782 0.23748 0.24149 Eigenvalues --- 0.25430 0.25788 0.27145 0.27714 0.27809 Eigenvalues --- 0.29935 0.32905 0.32906 0.32941 0.32944 Eigenvalues --- 0.33157 0.33158 0.33287 0.33288 0.33746 Eigenvalues --- 0.33782 0.36134 0.36217 0.36217 0.36260 Eigenvalues --- 0.39148 0.39355 0.50944 RFO step: Lambda=-7.82861588D-03 EMin= 3.62585871D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382952 RMS(Int)= 0.00060733 Iteration 2 RMS(Cart)= 0.00054756 RMS(Int)= 0.00029709 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93622 -0.00191 0.00000 -0.00695 -0.00684 2.92938 R2 2.94328 -0.00463 0.00000 -0.01542 -0.01524 2.92804 R3 2.09155 -0.00849 0.00000 -0.02517 -0.02517 2.06638 R4 2.72837 -0.00483 0.00000 -0.01180 -0.01184 2.71653 R5 2.86810 0.00119 0.00000 0.00199 0.00194 2.87004 R6 2.09217 -0.00863 0.00000 -0.02562 -0.02562 2.06654 R7 2.93034 -0.00015 0.00000 0.00125 0.00117 2.93151 R8 2.93618 -0.00191 0.00000 -0.00694 -0.00682 2.92936 R9 2.86810 0.00119 0.00000 0.00199 0.00195 2.87004 R10 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R11 2.93036 -0.00015 0.00000 0.00126 0.00118 2.93154 R12 2.09150 -0.00847 0.00000 -0.02512 -0.02512 2.06638 R13 2.72844 -0.00483 0.00000 -0.01183 -0.01187 2.71657 R14 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R15 2.53608 -0.00450 0.00000 -0.01018 -0.01028 2.52579 R16 2.03744 0.00607 0.00000 0.01640 0.01640 2.05384 R17 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R18 2.08777 -0.00608 0.00000 -0.01792 -0.01792 2.06985 R19 2.91808 0.00362 0.00000 0.01763 0.01739 2.93547 R20 2.08551 -0.00562 0.00000 -0.01651 -0.01651 2.06900 R21 2.08775 -0.00607 0.00000 -0.01790 -0.01790 2.06985 R22 2.71853 -0.01308 0.00000 -0.03318 -0.03305 2.68549 R23 2.71853 -0.01309 0.00000 -0.03319 -0.03306 2.68547 R24 2.07700 -0.00121 0.00000 -0.00351 -0.00351 2.07349 R25 2.07762 -0.00399 0.00000 -0.01156 -0.01156 2.06606 A1 1.91451 0.00027 0.00000 -0.00340 -0.00354 1.91096 A2 1.95092 -0.00290 0.00000 -0.03691 -0.03833 1.91260 A3 1.95093 0.00336 0.00000 0.03597 0.03587 1.98680 A4 1.99175 -0.00099 0.00000 -0.03061 -0.03174 1.96001 A5 1.83640 -0.00156 0.00000 -0.00048 -0.00065 1.83574 A6 1.81452 0.00220 0.00000 0.04222 0.04289 1.85741 A7 1.84537 0.00091 0.00000 0.01532 0.01534 1.86071 A8 1.92780 -0.00021 0.00000 -0.01005 -0.01009 1.91771 A9 1.90743 -0.00101 0.00000 -0.00724 -0.00726 1.90017 A10 1.97476 -0.00102 0.00000 -0.01281 -0.01278 1.96198 A11 1.87392 0.00149 0.00000 0.01243 0.01246 1.88638 A12 1.93134 -0.00011 0.00000 0.00323 0.00312 1.93447 A13 1.84551 0.00091 0.00000 0.01524 0.01526 1.86077 A14 1.92788 -0.00021 0.00000 -0.01011 -0.01014 1.91774 A15 1.90733 -0.00101 0.00000 -0.00722 -0.00724 1.90008 A16 1.97470 -0.00102 0.00000 -0.01277 -0.01274 1.96196 A17 1.87389 0.00149 0.00000 0.01248 0.01251 1.88640 A18 1.93133 -0.00011 0.00000 0.00325 0.00314 1.93447 A19 1.91453 0.00027 0.00000 -0.00341 -0.00356 1.91097 A20 1.99168 -0.00099 0.00000 -0.03055 -0.03168 1.95999 A21 1.83641 -0.00157 0.00000 -0.00050 -0.00067 1.83574 A22 1.95112 -0.00290 0.00000 -0.03699 -0.03841 1.91271 A23 1.95070 0.00336 0.00000 0.03606 0.03597 1.98667 A24 1.81456 0.00220 0.00000 0.04219 0.04287 1.85743 A25 2.08006 0.00511 0.00000 0.03288 0.03290 2.11296 A26 1.99981 -0.00018 0.00000 -0.00583 -0.00589 1.99392 A27 2.20320 -0.00492 0.00000 -0.02698 -0.02696 2.17625 A28 1.99983 -0.00018 0.00000 -0.00583 -0.00589 1.99394 A29 2.08003 0.00511 0.00000 0.03289 0.03291 2.11295 A30 2.20321 -0.00492 0.00000 -0.02699 -0.02697 2.17625 A31 1.91164 -0.00082 0.00000 -0.01314 -0.01311 1.89854 A32 1.90694 0.00013 0.00000 -0.00071 -0.00065 1.90630 A33 1.91979 -0.00144 0.00000 -0.01042 -0.01044 1.90935 A34 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A35 1.92924 0.00113 0.00000 0.01000 0.00992 1.93916 A36 1.93616 0.00126 0.00000 0.01248 0.01238 1.94854 A37 1.91982 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A38 1.91165 -0.00082 0.00000 -0.01316 -0.01313 1.89852 A39 1.90698 0.00012 0.00000 -0.00072 -0.00065 1.90633 A40 1.92922 0.00113 0.00000 0.01000 0.00992 1.93914 A41 1.93614 0.00126 0.00000 0.01251 0.01241 1.94855 A42 1.85898 -0.00023 0.00000 0.00186 0.00172 1.86071 A43 1.91068 -0.00019 0.00000 -0.00800 -0.00774 1.90294 A44 1.91067 -0.00020 0.00000 -0.00800 -0.00774 1.90293 A45 1.87063 0.00351 0.00000 0.01810 0.01784 1.88847 A46 1.91192 0.00109 0.00000 0.00978 0.00963 1.92155 A47 1.87355 0.00158 0.00000 0.02219 0.02149 1.89504 A48 1.91198 0.00109 0.00000 0.00978 0.00963 1.92161 A49 1.87349 0.00158 0.00000 0.02218 0.02149 1.89498 A50 2.01657 -0.00804 0.00000 -0.07556 -0.07549 1.94108 D1 -0.97672 0.00051 0.00000 0.00049 0.00035 -0.97637 D2 -3.11903 0.00129 0.00000 0.01223 0.01215 -3.10688 D3 1.03541 0.00223 0.00000 0.01945 0.01937 1.05478 D4 1.25063 -0.00279 0.00000 -0.07055 -0.07005 1.18058 D5 -0.89168 -0.00201 0.00000 -0.05881 -0.05825 -0.94993 D6 -3.02042 -0.00107 0.00000 -0.05159 -0.05103 -3.07146 D7 -3.00672 0.00026 0.00000 -0.01826 -0.01848 -3.02520 D8 1.13415 0.00105 0.00000 -0.00652 -0.00667 1.12748 D9 -0.99459 0.00199 0.00000 0.00070 0.00054 -0.99405 D10 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D11 2.20479 -0.00444 0.00000 -0.07603 -0.07570 2.12909 D12 -2.10064 -0.00322 0.00000 -0.04066 -0.04049 -2.14113 D13 -2.20418 0.00444 0.00000 0.07594 0.07560 -2.12858 D14 0.00041 0.00000 0.00000 -0.00009 -0.00009 0.00032 D15 1.97817 0.00121 0.00000 0.03529 0.03512 2.01329 D16 2.10127 0.00322 0.00000 0.04055 0.04038 2.14166 D17 -1.97732 -0.00122 0.00000 -0.03548 -0.03531 -2.01263 D18 0.00044 0.00000 0.00000 -0.00010 -0.00010 0.00034 D19 1.88041 0.00144 0.00000 0.01818 0.01825 1.89865 D20 -0.19649 0.00028 0.00000 0.00341 0.00327 -0.19321 D21 -2.29553 0.00108 0.00000 0.01874 0.01958 -2.27596 D22 -2.12541 -0.00020 0.00000 0.00142 0.00164 -2.12378 D23 1.03120 -0.00087 0.00000 -0.00307 -0.00284 1.02836 D24 -0.01330 -0.00044 0.00000 -0.00827 -0.00817 -0.02147 D25 -3.13987 -0.00112 0.00000 -0.01276 -0.01264 3.13067 D26 2.12282 -0.00019 0.00000 -0.00364 -0.00375 2.11908 D27 -1.00374 -0.00087 0.00000 -0.00813 -0.00822 -1.01197 D28 -1.03873 -0.00120 0.00000 -0.01524 -0.01516 -1.05390 D29 3.12073 -0.00115 0.00000 -0.01247 -0.01252 3.10822 D30 1.09056 -0.00047 0.00000 -0.00685 -0.00687 1.08369 D31 0.95499 0.00015 0.00000 0.00560 0.00574 0.96073 D32 -1.16872 0.00020 0.00000 0.00838 0.00838 -1.16034 D33 3.08428 0.00087 0.00000 0.01400 0.01403 3.09832 D34 3.11784 -0.00020 0.00000 0.00001 0.00016 3.11800 D35 0.99412 -0.00015 0.00000 0.00278 0.00280 0.99693 D36 -1.03605 0.00052 0.00000 0.00840 0.00845 -1.02760 D37 0.97639 -0.00051 0.00000 -0.00044 -0.00030 0.97610 D38 -1.25103 0.00279 0.00000 0.07061 0.07011 -1.18091 D39 3.00629 -0.00026 0.00000 0.01834 0.01856 3.02485 D40 3.11876 -0.00129 0.00000 -0.01221 -0.01213 3.10664 D41 0.89135 0.00201 0.00000 0.05884 0.05828 0.94963 D42 -1.13452 -0.00105 0.00000 0.00657 0.00672 -1.12780 D43 -1.03572 -0.00224 0.00000 -0.01942 -0.01934 -1.05506 D44 3.02005 0.00106 0.00000 0.05163 0.05107 3.07112 D45 0.99419 -0.00199 0.00000 -0.00065 -0.00049 0.99370 D46 -1.03095 0.00087 0.00000 0.00281 0.00258 -1.02837 D47 2.12581 0.00019 0.00000 -0.00163 -0.00185 2.12397 D48 3.13997 0.00111 0.00000 0.01259 0.01248 -3.13074 D49 0.01354 0.00044 0.00000 0.00815 0.00805 0.02160 D50 1.00393 0.00086 0.00000 0.00788 0.00797 1.01190 D51 -2.12249 0.00018 0.00000 0.00344 0.00355 -2.11895 D52 -3.12062 0.00115 0.00000 0.01242 0.01247 -3.10815 D53 -1.09042 0.00048 0.00000 0.00681 0.00683 -1.08359 D54 1.03885 0.00120 0.00000 0.01517 0.01509 1.05395 D55 1.16875 -0.00019 0.00000 -0.00838 -0.00838 1.16036 D56 -3.08424 -0.00087 0.00000 -0.01398 -0.01402 -3.09826 D57 -0.95497 -0.00015 0.00000 -0.00562 -0.00576 -0.96073 D58 -0.99398 0.00015 0.00000 -0.00288 -0.00290 -0.99688 D59 1.03622 -0.00053 0.00000 -0.00848 -0.00853 1.02768 D60 -3.11770 0.00019 0.00000 -0.00012 -0.00027 -3.11797 D61 0.19576 -0.00027 0.00000 -0.00324 -0.00310 0.19265 D62 -1.88105 -0.00143 0.00000 -0.01803 -0.01810 -1.89915 D63 2.29475 -0.00107 0.00000 -0.01853 -0.01936 2.27538 D64 -0.00013 0.00001 0.00000 0.00018 0.00018 0.00005 D65 3.12504 0.00084 0.00000 0.00561 0.00541 3.13045 D66 -3.12546 -0.00083 0.00000 -0.00530 -0.00509 -3.13056 D67 -0.00029 0.00000 0.00000 0.00013 0.00013 -0.00016 D68 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 D69 2.11317 -0.00124 0.00000 -0.01676 -0.01680 2.09637 D70 -2.11192 -0.00002 0.00000 -0.00031 -0.00023 -2.11215 D71 -2.11323 0.00124 0.00000 0.01682 0.01685 -2.09638 D72 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.05807 0.00121 0.00000 0.01647 0.01658 2.07465 D74 2.11179 0.00002 0.00000 0.00039 0.00031 2.11210 D75 -2.05819 -0.00121 0.00000 -0.01642 -0.01653 -2.07472 D76 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00006 D77 -0.32219 -0.00048 0.00000 0.00141 0.00123 -0.32096 D78 1.75085 0.00344 0.00000 0.02885 0.02897 1.77982 D79 -2.33023 -0.00479 0.00000 -0.04389 -0.04433 -2.37456 D80 0.32249 0.00047 0.00000 -0.00148 -0.00130 0.32119 D81 -1.75051 -0.00344 0.00000 -0.02892 -0.02905 -1.77955 D82 2.33057 0.00479 0.00000 0.04382 0.04425 2.37483 Item Value Threshold Converged? Maximum Force 0.013088 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133317 0.001800 NO RMS Displacement 0.023869 0.001200 NO Predicted change in Energy=-4.217536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431634 0.774984 -0.821305 2 6 0 -0.793715 1.291966 -0.024909 3 6 0 -0.793946 -1.291896 -0.026005 4 6 0 0.431575 -0.774466 -0.821821 5 1 0 0.413182 1.190259 -1.832691 6 1 0 0.413417 -1.189045 -1.833500 7 6 0 -2.021924 0.668719 -0.664986 8 1 0 -2.818926 1.287519 -1.068854 9 6 0 -2.022025 -0.667873 -0.665580 10 1 0 -2.819184 -1.286192 -1.069873 11 1 0 -0.819950 -2.384836 -0.052367 12 1 0 -0.819487 2.384934 -0.050340 13 6 0 -0.697485 -0.777285 1.434273 14 1 0 -1.545394 -1.171689 2.003687 15 1 0 0.207697 -1.181539 1.900043 16 6 0 -0.697342 0.776099 1.434916 17 1 0 -1.545191 1.170174 2.004649 18 1 0 0.207887 1.179814 1.901072 19 8 0 1.695958 -1.151139 -0.250861 20 8 0 1.696219 1.151173 -0.250533 21 6 0 2.312367 -0.000128 0.310150 22 1 0 2.189537 -0.000305 1.400496 23 1 0 3.369462 -0.000171 0.031085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550160 0.000000 3 C 2.531115 2.583863 0.000000 4 C 1.549450 2.531115 1.550148 0.000000 5 H 1.093479 2.176010 3.298843 2.209602 0.000000 6 H 2.209588 3.299028 2.176084 1.093480 2.379304 7 C 2.460829 1.518761 2.400049 2.850796 2.750505 8 H 3.300017 2.278447 3.441141 3.857274 3.322563 9 C 2.850707 2.400037 1.518762 2.460879 3.277962 10 H 3.857208 3.441130 2.278438 3.300125 4.142812 11 H 3.484564 3.676998 1.093567 2.179831 4.179889 12 H 2.179823 1.093567 3.676999 3.484558 2.474569 13 C 2.961770 2.533826 1.551303 2.522845 3.972137 14 H 3.959640 3.278692 2.167665 3.471266 4.912496 15 H 3.359146 3.290364 2.173736 2.761227 4.427297 16 C 2.522919 1.551289 2.533817 2.961684 3.475924 17 H 3.471315 2.167639 3.278675 3.959566 4.308226 18 H 2.761391 2.173749 3.290387 3.359076 3.739417 19 O 2.373578 3.495467 2.503996 1.437548 3.103200 20 O 1.437524 2.504097 3.495701 2.373559 2.037385 21 C 2.327691 3.380757 3.380954 2.327733 3.100919 22 H 2.937293 3.549864 3.550251 2.937422 3.876387 23 H 3.155672 4.359449 4.359563 3.155656 3.691934 6 7 8 9 10 6 H 0.000000 7 C 3.278353 0.000000 8 H 4.143198 1.086846 0.000000 9 C 2.750824 1.336592 2.149706 0.000000 10 H 3.322992 2.149705 2.573710 1.086846 0.000000 11 H 2.474580 3.338299 4.302945 2.183799 2.497854 12 H 4.180076 2.183813 2.497888 3.338300 4.302952 13 C 3.475916 2.872622 3.876799 2.485108 3.321346 14 H 4.308276 3.276584 4.136435 2.757897 3.329027 15 H 3.739214 3.869631 4.906224 3.437723 4.241859 16 C 3.972168 2.485084 3.321375 2.872617 3.876755 17 H 4.912580 2.757841 3.329052 3.276570 4.136360 18 H 4.427274 3.437722 4.241893 3.869646 4.906206 19 O 2.037424 4.160052 5.196186 3.772127 4.590810 20 O 3.102900 3.772151 4.590727 4.160113 5.196243 21 C 3.100769 4.492698 5.467162 4.492760 5.467289 22 H 3.876394 4.738165 5.730695 4.738309 5.730926 23 H 3.691653 5.477132 6.415930 5.477162 6.416020 11 12 13 14 15 11 H 0.000000 12 H 4.769770 0.000000 13 C 2.193015 3.495510 0.000000 14 H 2.495065 4.170795 1.094868 0.000000 15 H 2.513143 4.192711 1.095316 1.756179 0.000000 16 C 3.495505 2.193001 1.553385 2.199221 2.206306 17 H 4.170777 2.495049 2.199211 2.341863 2.934980 18 H 4.192744 2.513129 2.206318 2.934977 2.361353 19 O 2.809128 4.344132 2.950935 3.948388 2.615766 20 O 4.344391 2.809096 3.505331 4.580966 3.504600 21 C 3.953436 3.953098 3.305577 4.372979 2.890178 22 H 4.105339 4.104693 2.989939 3.960516 2.360625 23 H 4.821283 4.821063 4.371831 5.423968 3.858160 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.095320 1.756162 0.000000 19 O 3.504850 4.580488 3.504071 0.000000 20 O 2.951365 3.948791 2.616363 2.302313 0.000000 21 C 3.305447 4.372836 2.890006 1.421098 1.421091 22 H 2.989658 3.960203 2.360125 2.072442 2.072476 23 H 4.371754 5.423881 3.858079 2.050570 2.050523 21 22 23 21 C 0.000000 22 H 1.097242 0.000000 23 H 1.093310 1.807626 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 0.425952 0.774989 -0.824361 2 6 0 -0.799403 1.291959 -0.027966 3 6 0 -0.799607 -1.291903 -0.029062 4 6 0 0.425908 -0.774460 -0.824878 5 1 0 0.407495 1.190265 -1.835748 6 1 0 0.407755 -1.189040 -1.836556 7 6 0 -2.027606 0.668699 -0.668043 8 1 0 -2.824614 1.287490 -1.071910 9 6 0 -2.027693 -0.667893 -0.668637 10 1 0 -2.824846 -1.286220 -1.072930 11 1 0 -0.825599 -2.384843 -0.055423 12 1 0 -0.825186 2.384926 -0.053397 13 6 0 -0.703152 -0.777292 1.431216 14 1 0 -1.551056 -1.171704 2.000630 15 1 0 0.202035 -1.181536 1.896986 16 6 0 -0.703024 0.776093 1.431859 17 1 0 -1.550878 1.170158 2.001593 18 1 0 0.202200 1.179818 1.898015 19 8 0 1.690296 -1.151120 -0.253917 20 8 0 1.690533 1.151192 -0.253589 21 6 0 2.306693 -0.000103 0.307093 22 1 0 2.183862 -0.000281 1.397439 23 1 0 3.363788 -0.000135 0.028028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131585 1.1749662 1.0760898 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8593215564 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\PRODUCT_OP_631_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000141 -0.000006 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501419 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004576643 0.002795227 0.001421290 2 6 -0.000830516 0.000370796 -0.001064010 3 6 -0.000834614 -0.000368145 -0.001059674 4 6 0.004587237 -0.002795279 0.001426658 5 1 -0.000660678 -0.000473569 -0.000636987 6 1 -0.000665599 0.000470219 -0.000636100 7 6 0.002335839 0.003875617 0.000504501 8 1 -0.000593958 -0.000880352 -0.000150362 9 6 0.002329486 -0.003876816 0.000511599 10 1 -0.000591078 0.000880801 -0.000155570 11 1 0.000145882 -0.000326342 0.000212333 12 1 0.000143971 0.000326252 0.000211596 13 6 -0.000469839 -0.000840692 0.001466670 14 1 -0.000097203 0.000523071 0.000120267 15 1 0.000184088 0.000444608 -0.000573840 16 6 -0.000470737 0.000839343 0.001474681 17 1 -0.000096475 -0.000522693 0.000120375 18 1 0.000184683 -0.000445153 -0.000575539 19 8 -0.002389068 0.005045503 0.000424116 20 8 -0.002391158 -0.005042540 0.000436002 21 6 -0.008428312 0.000001864 -0.007953649 22 1 0.001889700 0.000000428 0.002514874 23 1 0.002141706 -0.000002147 0.001960767 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428312 RMS 0.002203475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110134 RMS 0.000931169 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6768D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09161 0.10045 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23702 0.24190 Eigenvalues --- 0.25245 0.25777 0.27140 0.27762 0.27795 Eigenvalues --- 0.29958 0.32052 0.32906 0.32925 0.32943 Eigenvalues --- 0.33108 0.33157 0.33250 0.33288 0.33747 Eigenvalues --- 0.34368 0.35004 0.36130 0.36217 0.36266 Eigenvalues --- 0.39356 0.39454 0.51662 RFO step: Lambda=-5.92572756D-04 EMin= 3.65430599D-03 Quartic linear search produced a step of 0.10671. Iteration 1 RMS(Cart)= 0.00894779 RMS(Int)= 0.00009063 Iteration 2 RMS(Cart)= 0.00007467 RMS(Int)= 0.00004043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92938 -0.00014 -0.00073 -0.00007 -0.00079 2.92859 R2 2.92804 0.00058 -0.00163 0.00647 0.00484 2.93287 R3 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R4 2.71653 -0.00511 -0.00126 -0.01357 -0.01485 2.70167 R5 2.87004 -0.00170 0.00021 -0.00624 -0.00604 2.86401 R6 2.06654 0.00032 -0.00273 0.00188 -0.00086 2.06568 R7 2.93151 0.00116 0.00013 0.00437 0.00448 2.93600 R8 2.92936 -0.00014 -0.00073 -0.00006 -0.00077 2.92859 R9 2.87004 -0.00170 0.00021 -0.00625 -0.00604 2.86400 R10 2.06654 0.00032 -0.00274 0.00188 -0.00086 2.06568 R11 2.93154 0.00115 0.00013 0.00436 0.00447 2.93601 R12 2.06638 0.00042 -0.00268 0.00221 -0.00047 2.06590 R13 2.71657 -0.00511 -0.00127 -0.01359 -0.01487 2.70170 R14 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R15 2.52579 0.00265 -0.00110 0.00541 0.00431 2.53010 R16 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R17 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R18 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R19 2.93547 0.00055 0.00186 0.00089 0.00271 2.93818 R20 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R21 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R22 2.68549 -0.00402 -0.00353 -0.01165 -0.01513 2.67035 R23 2.68547 -0.00402 -0.00353 -0.01164 -0.01513 2.67034 R24 2.07349 0.00229 -0.00037 0.00759 0.00722 2.08070 R25 2.06606 0.00157 -0.00123 0.00551 0.00427 2.07033 A1 1.91096 0.00027 -0.00038 0.00170 0.00131 1.91227 A2 1.91260 0.00002 -0.00409 0.00252 -0.00174 1.91086 A3 1.98680 -0.00028 0.00383 -0.00719 -0.00337 1.98344 A4 1.96001 -0.00020 -0.00339 -0.00305 -0.00654 1.95347 A5 1.83574 -0.00052 -0.00007 -0.00253 -0.00265 1.83310 A6 1.85741 0.00069 0.00458 0.00824 0.01290 1.87031 A7 1.86071 -0.00064 0.00164 -0.00654 -0.00491 1.85580 A8 1.91771 0.00024 -0.00108 0.00240 0.00132 1.91904 A9 1.90017 0.00007 -0.00078 0.00002 -0.00075 1.89941 A10 1.96198 0.00033 -0.00136 0.00449 0.00314 1.96512 A11 1.88638 0.00004 0.00133 -0.00064 0.00069 1.88708 A12 1.93447 -0.00006 0.00033 -0.00010 0.00021 1.93467 A13 1.86077 -0.00064 0.00163 -0.00655 -0.00493 1.85584 A14 1.91774 0.00023 -0.00108 0.00239 0.00131 1.91905 A15 1.90008 0.00007 -0.00077 0.00006 -0.00071 1.89937 A16 1.96196 0.00033 -0.00136 0.00451 0.00315 1.96511 A17 1.88640 0.00004 0.00133 -0.00065 0.00068 1.88708 A18 1.93447 -0.00006 0.00034 -0.00011 0.00021 1.93467 A19 1.91097 0.00026 -0.00038 0.00170 0.00131 1.91228 A20 1.95999 -0.00020 -0.00338 -0.00304 -0.00653 1.95347 A21 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83310 A22 1.91271 0.00002 -0.00410 0.00247 -0.00180 1.91092 A23 1.98667 -0.00027 0.00384 -0.00715 -0.00332 1.98335 A24 1.85743 0.00069 0.00457 0.00823 0.01289 1.87032 A25 2.11296 0.00102 0.00351 0.00496 0.00847 2.12143 A26 1.99392 0.00013 -0.00063 0.00298 0.00234 1.99626 A27 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A28 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A29 2.11295 0.00103 0.00351 0.00497 0.00848 2.12142 A30 2.17625 -0.00116 -0.00288 -0.00800 -0.01088 2.16537 A31 1.89854 0.00036 -0.00140 0.00605 0.00466 1.90320 A32 1.90630 -0.00025 -0.00007 -0.00454 -0.00461 1.90169 A33 1.90935 0.00012 -0.00111 0.00218 0.00106 1.91041 A34 1.86074 0.00028 0.00018 0.00473 0.00490 1.86564 A35 1.93916 -0.00030 0.00106 -0.00283 -0.00178 1.93737 A36 1.94854 -0.00018 0.00132 -0.00536 -0.00406 1.94448 A37 1.90937 0.00011 -0.00111 0.00217 0.00105 1.91042 A38 1.89852 0.00036 -0.00140 0.00607 0.00467 1.90319 A39 1.90633 -0.00025 -0.00007 -0.00455 -0.00462 1.90171 A40 1.93914 -0.00030 0.00106 -0.00281 -0.00177 1.93737 A41 1.94855 -0.00018 0.00132 -0.00538 -0.00407 1.94448 A42 1.86071 0.00028 0.00018 0.00474 0.00491 1.86562 A43 1.90294 -0.00003 -0.00083 -0.00119 -0.00198 1.90097 A44 1.90293 -0.00003 -0.00083 -0.00118 -0.00197 1.90096 A45 1.88847 0.00106 0.00190 0.00314 0.00498 1.89345 A46 1.92155 0.00034 0.00103 0.00509 0.00607 1.92761 A47 1.89504 0.00030 0.00229 0.00481 0.00696 1.90200 A48 1.92161 0.00034 0.00103 0.00508 0.00605 1.92766 A49 1.89498 0.00030 0.00229 0.00483 0.00698 1.90196 A50 1.94108 -0.00226 -0.00806 -0.02231 -0.03035 1.91073 D1 -0.97637 -0.00008 0.00004 0.00059 0.00060 -0.97576 D2 -3.10688 -0.00023 0.00130 -0.00223 -0.00095 -3.10782 D3 1.05478 -0.00034 0.00207 -0.00361 -0.00155 1.05323 D4 1.18058 -0.00014 -0.00747 -0.00043 -0.00785 1.17273 D5 -0.94993 -0.00029 -0.00622 -0.00324 -0.00940 -0.95933 D6 -3.07146 -0.00040 -0.00545 -0.00462 -0.01000 -3.08146 D7 -3.02520 0.00057 -0.00197 0.00714 0.00515 -3.02005 D8 1.12748 0.00043 -0.00071 0.00432 0.00360 1.13108 D9 -0.99405 0.00031 0.00006 0.00294 0.00300 -0.99105 D10 0.00018 0.00000 0.00000 -0.00009 -0.00010 0.00009 D11 2.12909 0.00008 -0.00808 0.00221 -0.00583 2.12325 D12 -2.14113 0.00049 -0.00432 0.00902 0.00471 -2.13642 D13 -2.12858 -0.00008 0.00807 -0.00245 0.00558 -2.12300 D14 0.00032 0.00000 -0.00001 -0.00015 -0.00016 0.00016 D15 2.01329 0.00041 0.00375 0.00666 0.01039 2.02368 D16 2.14166 -0.00050 0.00431 -0.00926 -0.00497 2.13669 D17 -2.01263 -0.00041 -0.00377 -0.00696 -0.01070 -2.02333 D18 0.00034 0.00000 -0.00001 -0.00014 -0.00016 0.00018 D19 1.89865 -0.00016 0.00195 -0.01011 -0.00813 1.89053 D20 -0.19321 0.00002 0.00035 -0.00645 -0.00609 -0.19931 D21 -2.27596 0.00018 0.00209 -0.00564 -0.00343 -2.27939 D22 -2.12378 -0.00013 0.00017 -0.00563 -0.00544 -2.12922 D23 1.02836 0.00004 -0.00030 0.00066 0.00040 1.02876 D24 -0.02147 -0.00006 -0.00087 -0.00431 -0.00519 -0.02665 D25 3.13067 0.00010 -0.00135 0.00199 0.00065 3.13133 D26 2.11908 0.00010 -0.00040 -0.00195 -0.00238 2.11670 D27 -1.01197 0.00027 -0.00088 0.00434 0.00346 -1.00851 D28 -1.05390 0.00043 -0.00162 0.00337 0.00176 -1.05213 D29 3.10822 0.00051 -0.00134 0.00171 0.00037 3.10858 D30 1.08369 0.00012 -0.00073 -0.00481 -0.00554 1.07815 D31 0.96073 -0.00027 0.00061 -0.00467 -0.00404 0.95669 D32 -1.16034 -0.00019 0.00089 -0.00633 -0.00544 -1.16578 D33 3.09832 -0.00058 0.00150 -0.01285 -0.01134 3.08697 D34 3.11800 0.00013 0.00002 0.00045 0.00048 3.11848 D35 0.99693 0.00021 0.00030 -0.00121 -0.00092 0.99601 D36 -1.02760 -0.00018 0.00090 -0.00773 -0.00682 -1.03442 D37 0.97610 0.00008 -0.00003 -0.00046 -0.00046 0.97563 D38 -1.18091 0.00014 0.00748 0.00058 0.00801 -1.17290 D39 3.02485 -0.00057 0.00198 -0.00697 -0.00498 3.01987 D40 3.10664 0.00023 -0.00129 0.00236 0.00108 3.10771 D41 0.94963 0.00029 0.00622 0.00339 0.00955 0.95918 D42 -1.12780 -0.00043 0.00072 -0.00416 -0.00344 -1.13123 D43 -1.05506 0.00034 -0.00206 0.00375 0.00169 -1.05336 D44 3.07112 0.00040 0.00545 0.00478 0.01016 3.08128 D45 0.99370 -0.00031 -0.00005 -0.00277 -0.00282 0.99087 D46 -1.02837 -0.00004 0.00027 -0.00060 -0.00037 -1.02874 D47 2.12397 0.00013 -0.00020 0.00552 0.00531 2.12927 D48 -3.13074 -0.00010 0.00133 -0.00191 -0.00060 -3.13134 D49 0.02160 0.00006 0.00086 0.00421 0.00508 0.02667 D50 1.01190 -0.00027 0.00085 -0.00426 -0.00340 1.00850 D51 -2.11895 -0.00011 0.00038 0.00186 0.00227 -2.11668 D52 -3.10815 -0.00051 0.00133 -0.00175 -0.00041 -3.10856 D53 -1.08359 -0.00012 0.00073 0.00475 0.00548 -1.07811 D54 1.05395 -0.00043 0.00161 -0.00339 -0.00179 1.05216 D55 1.16036 0.00019 -0.00089 0.00630 0.00541 1.16578 D56 -3.09826 0.00058 -0.00150 0.01281 0.01130 -3.08695 D57 -0.96073 0.00027 -0.00061 0.00466 0.00404 -0.95669 D58 -0.99688 -0.00021 -0.00031 0.00118 0.00087 -0.99601 D59 1.02768 0.00018 -0.00091 0.00769 0.00677 1.03445 D60 -3.11797 -0.00014 -0.00003 -0.00046 -0.00050 -3.11847 D61 0.19265 -0.00002 -0.00033 0.00669 0.00635 0.19900 D62 -1.89915 0.00016 -0.00193 0.01032 0.00836 -1.89079 D63 2.27538 -0.00018 -0.00207 0.00589 0.00371 2.27909 D64 0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00000 D65 3.13045 -0.00015 0.00058 -0.00634 -0.00574 3.12471 D66 -3.13056 0.00016 -0.00054 0.00640 0.00583 -3.12473 D67 -0.00016 0.00000 0.00001 0.00012 0.00013 -0.00002 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.09637 0.00033 -0.00179 0.00718 0.00538 2.10175 D70 -2.11215 0.00036 -0.00002 0.00774 0.00771 -2.10443 D71 -2.09638 -0.00033 0.00180 -0.00717 -0.00537 -2.10175 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.07465 0.00003 0.00177 0.00057 0.00235 2.07700 D74 2.11210 -0.00036 0.00003 -0.00772 -0.00769 2.10440 D75 -2.07472 -0.00003 -0.00176 -0.00053 -0.00231 -2.07703 D76 -0.00006 0.00000 0.00000 0.00002 0.00003 -0.00003 D77 -0.32096 -0.00026 0.00013 -0.01218 -0.01209 -0.33305 D78 1.77982 0.00102 0.00309 -0.00101 0.00213 1.78195 D79 -2.37456 -0.00137 -0.00473 -0.02228 -0.02711 -2.40166 D80 0.32119 0.00026 -0.00014 0.01208 0.01199 0.33318 D81 -1.77955 -0.00102 -0.00310 0.00090 -0.00224 -1.78179 D82 2.37483 0.00137 0.00472 0.02217 0.02699 2.40181 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059623 0.001800 NO RMS Displacement 0.008962 0.001200 NO Predicted change in Energy=-3.415522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431904 0.776287 -0.824921 2 6 0 -0.790675 1.295030 -0.026224 3 6 0 -0.790863 -1.294938 -0.027280 4 6 0 0.431830 -0.775721 -0.825487 5 1 0 0.405282 1.184873 -1.838573 6 1 0 0.405335 -1.183562 -1.839446 7 6 0 -2.014078 0.669832 -0.666032 8 1 0 -2.819305 1.279212 -1.069626 9 6 0 -2.014172 -0.669039 -0.666580 10 1 0 -2.819492 -1.277977 -1.070654 11 1 0 -0.816305 -2.387459 -0.052667 12 1 0 -0.815948 2.387576 -0.050720 13 6 0 -0.691579 -0.777967 1.434488 14 1 0 -1.535348 -1.170295 2.010022 15 1 0 0.218511 -1.177631 1.891846 16 6 0 -0.691466 0.776852 1.435116 17 1 0 -1.535177 1.168839 2.010967 18 1 0 0.218670 1.176018 1.892825 19 8 0 1.688833 -1.146717 -0.254275 20 8 0 1.689038 1.146738 -0.253675 21 6 0 2.291678 -0.000188 0.310410 22 1 0 2.168831 -0.000491 1.404597 23 1 0 3.358864 -0.000194 0.062636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549745 0.000000 3 C 2.534041 2.589968 0.000000 4 C 1.552008 2.534037 1.549741 0.000000 5 H 1.093226 2.174180 3.295604 2.207029 0.000000 6 H 2.207029 3.295699 2.174222 1.093230 2.368435 7 C 2.453448 1.515566 2.400954 2.845613 2.737412 8 H 3.298966 2.281289 3.439085 3.853859 3.316344 9 C 2.845581 2.400951 1.515565 2.453478 3.265626 10 H 3.853825 3.439084 2.281283 3.299009 4.129709 11 H 3.487649 3.682673 1.093112 2.180090 4.176517 12 H 2.180086 1.093113 3.682674 3.487644 2.476756 13 C 2.963587 2.537876 1.553668 2.523794 3.970991 14 H 3.961838 3.283086 2.172646 3.473555 4.911674 15 H 3.353231 3.288084 2.171553 2.755165 4.419540 16 C 2.523832 1.553662 2.537872 2.963545 3.476547 17 H 3.473581 2.172638 3.283086 3.961805 4.310986 18 H 2.755248 2.171564 3.288098 3.353198 3.736072 19 O 2.367161 3.487419 2.494472 1.429677 3.097388 20 O 1.429665 2.494534 3.487542 2.367148 2.039948 21 C 2.313147 3.360329 3.360428 2.313169 3.095317 22 H 2.931049 3.533312 3.533505 2.931114 3.877286 23 H 3.155594 4.347893 4.347952 3.155587 3.707105 6 7 8 9 10 6 H 0.000000 7 C 3.265812 0.000000 8 H 4.129913 1.087484 0.000000 9 C 2.737583 1.338872 2.146245 0.000000 10 H 3.316545 2.146246 2.557189 1.087484 0.000000 11 H 2.476763 3.340346 4.300081 2.182829 2.505995 12 H 4.176614 2.182835 2.506009 3.340348 4.300085 13 C 3.476546 2.873554 3.876827 2.485076 3.324720 14 H 4.311013 3.282760 4.139186 2.764910 3.339339 15 H 3.735971 3.865270 4.902522 3.433523 4.244519 16 C 3.971014 2.485071 3.324725 2.873548 3.876816 17 H 4.911727 2.764901 3.339345 3.282757 4.139174 18 H 4.419537 3.433531 4.244533 3.865278 4.902523 19 O 2.039974 4.144990 5.183940 3.756383 4.583525 20 O 3.097235 3.756401 4.583501 4.145033 5.183970 21 C 3.095247 4.465636 5.446422 4.465671 5.446481 22 H 3.877292 4.715248 5.713223 4.715320 5.713336 23 H 3.706968 5.463369 6.410044 5.463389 6.410083 11 12 13 14 15 11 H 0.000000 12 H 4.775036 0.000000 13 C 2.194915 3.498853 0.000000 14 H 2.500639 4.174043 1.094123 0.000000 15 H 2.513097 4.189793 1.094153 1.757851 0.000000 16 C 3.498849 2.194912 1.554818 2.198643 2.203784 17 H 4.174041 2.500632 2.198645 2.339134 2.931814 18 H 4.189807 2.513100 2.203788 2.931808 2.353649 19 O 2.802820 4.336656 2.941812 3.939916 2.601661 20 O 4.336784 2.802825 3.495958 4.570517 3.488324 21 C 3.935791 3.935629 3.281511 4.347868 2.861003 22 H 4.090510 4.090198 2.964339 3.931402 2.329554 23 H 4.810859 4.810754 4.346607 5.395809 3.820233 16 17 18 19 20 16 C 0.000000 17 H 1.094124 0.000000 18 H 1.094157 1.757837 0.000000 19 O 3.495709 4.570269 3.488052 0.000000 20 O 2.942045 3.940134 2.601980 2.293454 0.000000 21 C 3.281448 4.347797 2.860919 1.413089 1.413084 22 H 2.964202 3.931246 2.329306 2.072701 2.072728 23 H 4.346570 5.395764 3.820194 2.050354 2.050323 21 22 23 21 C 0.000000 22 H 1.101061 0.000000 23 H 1.095571 1.793610 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 0.425746 0.776101 -0.827364 2 6 0 -0.796018 1.294998 -0.027521 3 6 0 -0.796124 -1.294970 -0.027950 4 6 0 0.425721 -0.775907 -0.827554 5 1 0 0.398057 1.184439 -1.841087 6 1 0 0.398185 -1.183995 -1.841386 7 6 0 -2.020066 0.669606 -0.665905 8 1 0 -2.825732 1.278863 -1.068809 9 6 0 -2.020117 -0.669265 -0.666128 10 1 0 -2.825838 -1.278326 -1.069217 11 1 0 -0.821557 -2.387498 -0.053045 12 1 0 -0.821352 2.387538 -0.052256 13 6 0 -0.695336 -0.777641 1.433589 14 1 0 -1.538493 -1.169856 2.010095 15 1 0 0.215242 -1.177166 1.890097 16 6 0 -0.695272 0.777177 1.433840 17 1 0 -1.538396 1.169278 2.010474 18 1 0 0.215327 1.176484 1.890505 19 8 0 1.683329 -1.146725 -0.257560 20 8 0 1.683462 1.146730 -0.257516 21 6 0 2.286726 -0.000040 0.306220 22 1 0 2.165017 -0.000081 1.400534 23 1 0 3.353653 -0.000072 0.057335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115778 1.1830237 1.0837354 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1220844890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\PRODUCT_OP_631_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000688 -0.000011 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850496 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803778 0.001271767 0.000977515 2 6 -0.001109767 -0.000594425 -0.000415317 3 6 -0.001111246 0.000596897 -0.000413207 4 6 0.000808315 -0.001275164 0.000981127 5 1 0.000137723 0.000281214 -0.000624003 6 1 0.000135492 -0.000281389 -0.000621942 7 6 -0.000026964 0.001068213 0.000235313 8 1 0.000188811 -0.000434928 0.000045955 9 6 -0.000027108 -0.001068308 0.000233848 10 1 0.000189002 0.000435133 0.000045310 11 1 0.000149407 -0.000604119 0.000172562 12 1 0.000148803 0.000603441 0.000172765 13 6 -0.000144542 0.000264811 -0.000116915 14 1 -0.000316573 0.000006970 0.000060913 15 1 0.000333820 -0.000114958 0.000195012 16 6 -0.000142480 -0.000263861 -0.000113795 17 1 -0.000317159 -0.000007539 0.000060709 18 1 0.000333471 0.000114040 0.000193331 19 8 -0.000551616 0.001253421 -0.000664877 20 8 -0.000553609 -0.001250164 -0.000656895 21 6 0.000279360 -0.000001052 -0.000578723 22 1 -0.000038840 0.000001254 0.000822570 23 1 0.000831923 -0.000001254 0.000008744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275164 RMS 0.000561764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836425 RMS 0.000281789 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5519D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05201 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08456 0.08765 0.08871 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14976 0.15985 Eigenvalues --- 0.16309 0.19024 0.20784 0.23680 0.24185 Eigenvalues --- 0.25476 0.25787 0.27278 0.27767 0.27806 Eigenvalues --- 0.30070 0.32621 0.32906 0.32941 0.32943 Eigenvalues --- 0.33111 0.33157 0.33254 0.33288 0.33742 Eigenvalues --- 0.34293 0.35730 0.36094 0.36217 0.36759 Eigenvalues --- 0.38172 0.39336 0.51236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63724658D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02887 -0.02887 Iteration 1 RMS(Cart)= 0.00481298 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R2 2.93287 0.00083 0.00014 0.00308 0.00322 2.93609 R3 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06775 R4 2.70167 -0.00042 -0.00043 -0.00193 -0.00236 2.69932 R5 2.86401 -0.00029 -0.00017 -0.00110 -0.00128 2.86273 R6 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R7 2.93600 0.00016 0.00013 0.00073 0.00086 2.93685 R8 2.92859 0.00082 -0.00002 0.00294 0.00292 2.93151 R9 2.86400 -0.00029 -0.00017 -0.00110 -0.00128 2.86272 R10 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R11 2.93601 0.00016 0.00013 0.00073 0.00085 2.93686 R12 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R13 2.70170 -0.00042 -0.00043 -0.00194 -0.00237 2.69933 R14 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R15 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R16 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R17 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R18 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R19 2.93818 -0.00005 0.00008 -0.00018 -0.00010 2.93808 R20 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R21 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R22 2.67035 -0.00015 -0.00044 -0.00138 -0.00181 2.66854 R23 2.67034 -0.00015 -0.00044 -0.00138 -0.00181 2.66853 R24 2.08070 0.00082 0.00021 0.00281 0.00301 2.08372 R25 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 A1 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A2 1.91086 -0.00011 -0.00005 -0.00088 -0.00093 1.90993 A3 1.98344 0.00070 -0.00010 0.00575 0.00565 1.98909 A4 1.95347 0.00017 -0.00019 -0.00117 -0.00137 1.95211 A5 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A6 1.87031 -0.00020 0.00037 -0.00148 -0.00112 1.86919 A7 1.85580 0.00005 -0.00014 0.00012 -0.00002 1.85578 A8 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A9 1.89941 0.00021 -0.00002 0.00137 0.00135 1.90077 A10 1.96512 0.00014 0.00009 0.00200 0.00209 1.96720 A11 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A12 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A13 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A14 1.91905 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A15 1.89937 0.00022 -0.00002 0.00140 0.00138 1.90075 A16 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A17 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A18 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A19 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A20 1.95347 0.00017 -0.00019 -0.00118 -0.00137 1.95210 A21 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A22 1.91092 -0.00011 -0.00005 -0.00090 -0.00096 1.90996 A23 1.98335 0.00070 -0.00010 0.00579 0.00569 1.98904 A24 1.87032 -0.00020 0.00037 -0.00149 -0.00112 1.86920 A25 2.12143 0.00024 0.00024 0.00222 0.00247 2.12390 A26 1.99626 0.00005 0.00007 0.00038 0.00044 1.99671 A27 2.16537 -0.00029 -0.00031 -0.00258 -0.00290 2.16247 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.12142 0.00024 0.00024 0.00223 0.00247 2.12390 A30 2.16537 -0.00029 -0.00031 -0.00258 -0.00290 2.16247 A31 1.90320 -0.00006 0.00013 -0.00097 -0.00084 1.90236 A32 1.90169 0.00003 -0.00013 0.00081 0.00067 1.90236 A33 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A34 1.86564 0.00006 0.00014 0.00102 0.00116 1.86681 A35 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A36 1.94448 -0.00007 -0.00012 0.00031 0.00020 1.94467 A37 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A38 1.90319 -0.00006 0.00013 -0.00097 -0.00083 1.90236 A39 1.90171 0.00002 -0.00013 0.00080 0.00066 1.90237 A40 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A41 1.94448 -0.00007 -0.00012 0.00031 0.00020 1.94467 A42 1.86562 0.00006 0.00014 0.00103 0.00118 1.86679 A43 1.90097 0.00084 -0.00006 0.00364 0.00359 1.90455 A44 1.90096 0.00084 -0.00006 0.00365 0.00360 1.90455 A45 1.89345 -0.00081 0.00014 -0.00300 -0.00285 1.89059 A46 1.92761 0.00015 0.00018 0.00037 0.00054 1.92815 A47 1.90200 0.00033 0.00020 0.00258 0.00278 1.90477 A48 1.92766 0.00015 0.00017 0.00035 0.00052 1.92818 A49 1.90196 0.00033 0.00020 0.00259 0.00279 1.90476 A50 1.91073 -0.00014 -0.00088 -0.00280 -0.00368 1.90706 D1 -0.97576 0.00001 0.00002 0.00027 0.00029 -0.97548 D2 -3.10782 -0.00013 -0.00003 -0.00205 -0.00207 -3.10990 D3 1.05323 -0.00015 -0.00004 -0.00094 -0.00099 1.05224 D4 1.17273 0.00005 -0.00023 -0.00209 -0.00232 1.17042 D5 -0.95933 -0.00009 -0.00027 -0.00440 -0.00468 -0.96400 D6 -3.08146 -0.00011 -0.00029 -0.00330 -0.00359 -3.08505 D7 -3.02005 0.00018 0.00015 -0.00082 -0.00067 -3.02072 D8 1.13108 0.00004 0.00010 -0.00313 -0.00303 1.12805 D9 -0.99105 0.00002 0.00009 -0.00203 -0.00195 -0.99300 D10 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D11 2.12325 -0.00013 -0.00017 -0.00232 -0.00249 2.12076 D12 -2.13642 -0.00052 0.00014 -0.00566 -0.00553 -2.14194 D13 -2.12300 0.00013 0.00016 0.00218 0.00234 -2.12066 D14 0.00016 0.00000 0.00000 -0.00009 -0.00010 0.00007 D15 2.02368 -0.00039 0.00030 -0.00343 -0.00313 2.02055 D16 2.13669 0.00052 -0.00014 0.00552 0.00537 2.14206 D17 -2.02333 0.00038 -0.00031 0.00325 0.00294 -2.02040 D18 0.00018 0.00000 0.00000 -0.00010 -0.00010 0.00008 D19 1.89053 -0.00006 -0.00023 0.00259 0.00235 1.89288 D20 -0.19931 0.00000 -0.00018 0.00111 0.00093 -0.19837 D21 -2.27939 0.00011 -0.00010 0.00404 0.00394 -2.27544 D22 -2.12922 0.00009 -0.00016 0.00148 0.00133 -2.12789 D23 1.02876 0.00012 0.00001 0.00030 0.00032 1.02908 D24 -0.02665 0.00008 -0.00015 0.00235 0.00220 -0.02445 D25 3.13133 0.00011 0.00002 0.00117 0.00119 3.13252 D26 2.11670 -0.00007 -0.00007 0.00065 0.00058 2.11728 D27 -1.00851 -0.00004 0.00010 -0.00053 -0.00043 -1.00893 D28 -1.05213 0.00000 0.00005 0.00044 0.00049 -1.05164 D29 3.10858 0.00005 0.00001 0.00270 0.00271 3.11129 D30 1.07815 0.00000 -0.00016 0.00156 0.00140 1.07955 D31 0.95669 0.00004 -0.00012 0.00041 0.00029 0.95699 D32 -1.16578 0.00009 -0.00016 0.00267 0.00251 -1.16327 D33 3.08697 0.00004 -0.00033 0.00153 0.00120 3.08817 D34 3.11848 0.00002 0.00001 0.00084 0.00085 3.11934 D35 0.99601 0.00006 -0.00003 0.00309 0.00307 0.99908 D36 -1.03442 0.00001 -0.00020 0.00195 0.00176 -1.03266 D37 0.97563 -0.00001 -0.00001 -0.00019 -0.00020 0.97543 D38 -1.17290 -0.00005 0.00023 0.00219 0.00242 -1.17048 D39 3.01987 -0.00018 -0.00014 0.00092 0.00078 3.02065 D40 3.10771 0.00013 0.00003 0.00211 0.00214 3.10986 D41 0.95918 0.00010 0.00028 0.00450 0.00477 0.96395 D42 -1.13123 -0.00004 -0.00010 0.00322 0.00313 -1.12811 D43 -1.05336 0.00015 0.00005 0.00102 0.00107 -1.05230 D44 3.08128 0.00011 0.00029 0.00340 0.00370 3.08498 D45 0.99087 -0.00002 -0.00008 0.00213 0.00205 0.99293 D46 -1.02874 -0.00012 -0.00001 -0.00033 -0.00034 -1.02907 D47 2.12927 -0.00009 0.00015 -0.00152 -0.00137 2.12790 D48 -3.13134 -0.00011 -0.00002 -0.00118 -0.00120 -3.13253 D49 0.02667 -0.00008 0.00015 -0.00237 -0.00223 0.02444 D50 1.00850 0.00004 -0.00010 0.00052 0.00042 1.00892 D51 -2.11668 0.00007 0.00007 -0.00068 -0.00061 -2.11729 D52 -3.10856 -0.00005 -0.00001 -0.00271 -0.00272 -3.11128 D53 -1.07811 0.00000 0.00016 -0.00158 -0.00142 -1.07953 D54 1.05216 0.00000 -0.00005 -0.00045 -0.00051 1.05165 D55 1.16578 -0.00009 0.00016 -0.00267 -0.00251 1.16327 D56 -3.08695 -0.00004 0.00033 -0.00154 -0.00121 -3.08816 D57 -0.95669 -0.00004 0.00012 -0.00041 -0.00029 -0.95698 D58 -0.99601 -0.00006 0.00003 -0.00310 -0.00307 -0.99908 D59 1.03445 -0.00001 0.00020 -0.00197 -0.00178 1.03267 D60 -3.11847 -0.00002 -0.00001 -0.00084 -0.00086 -3.11933 D61 0.19900 0.00000 0.00018 -0.00095 -0.00077 0.19823 D62 -1.89079 0.00006 0.00024 -0.00245 -0.00221 -1.89300 D63 2.27909 -0.00010 0.00011 -0.00389 -0.00378 2.27531 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D65 3.12471 -0.00002 -0.00017 0.00129 0.00112 3.12583 D66 -3.12473 0.00002 0.00017 -0.00126 -0.00109 -3.12582 D67 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10175 -0.00005 0.00016 -0.00194 -0.00178 2.09997 D70 -2.10443 -0.00005 0.00022 -0.00144 -0.00121 -2.10565 D71 -2.10175 0.00005 -0.00016 0.00194 0.00178 -2.09997 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07700 0.00000 0.00007 0.00050 0.00057 2.07757 D74 2.10440 0.00005 -0.00022 0.00146 0.00123 2.10564 D75 -2.07703 0.00000 -0.00007 -0.00048 -0.00055 -2.07758 D76 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 -0.33305 0.00015 -0.00035 0.00229 0.00194 -0.33111 D78 1.78195 -0.00009 0.00006 0.00103 0.00110 1.78304 D79 -2.40166 0.00004 -0.00078 -0.00056 -0.00135 -2.40301 D80 0.33318 -0.00015 0.00035 -0.00236 -0.00201 0.33117 D81 -1.78179 0.00009 -0.00006 -0.00111 -0.00118 -1.78297 D82 2.40181 -0.00004 0.00078 0.00049 0.00127 2.40308 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027524 0.001800 NO RMS Displacement 0.004810 0.001200 NO Predicted change in Energy=-3.112592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433343 0.777148 -0.822637 2 6 0 -0.791684 1.295735 -0.024593 3 6 0 -0.791845 -1.295633 -0.025627 4 6 0 0.433262 -0.776562 -0.823231 5 1 0 0.405568 1.184731 -1.837722 6 1 0 0.405515 -1.183364 -1.838631 7 6 0 -2.013429 0.670188 -0.665626 8 1 0 -2.818896 1.276681 -1.071805 9 6 0 -2.013509 -0.669425 -0.666165 10 1 0 -2.819047 -1.275495 -1.072833 11 1 0 -0.816227 -2.389049 -0.049144 12 1 0 -0.815929 2.389172 -0.047242 13 6 0 -0.696784 -0.777920 1.436640 14 1 0 -1.543985 -1.168753 2.008730 15 1 0 0.211744 -1.177949 1.897922 16 6 0 -0.696688 0.776847 1.437258 17 1 0 -1.543838 1.167334 2.009661 18 1 0 0.211885 1.176399 1.898868 19 8 0 1.692171 -1.144763 -0.257571 20 8 0 1.692335 1.144777 -0.256804 21 6 0 2.299545 -0.000222 0.303883 22 1 0 2.183396 -0.000595 1.400405 23 1 0 3.367465 -0.000201 0.053013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551290 0.000000 3 C 2.536284 2.591368 0.000000 4 C 1.553710 2.536283 1.551288 0.000000 5 H 1.094209 2.175586 3.296922 2.208310 0.000000 6 H 2.208308 3.296961 2.175605 1.094210 2.368095 7 C 2.454136 1.514890 2.401316 2.846791 2.736807 8 H 3.299799 2.281798 3.438055 3.854105 3.315456 9 C 2.846778 2.401317 1.514889 2.454147 3.265330 10 H 3.854087 3.438056 2.281796 3.299811 4.127458 11 H 3.490634 3.684947 1.093940 2.181868 4.178960 12 H 2.181867 1.093941 3.684948 3.490632 2.479628 13 C 2.966438 2.538552 1.554120 2.526662 3.973490 14 H 3.963963 3.282386 2.172653 3.476107 4.912722 15 H 3.357522 3.289687 2.172805 2.759502 4.424349 16 C 2.526677 1.554116 2.538555 2.966424 3.479487 17 H 3.476119 2.172650 3.282392 3.963954 4.313101 18 H 2.759536 2.172808 3.289696 3.357512 3.741616 19 O 2.365944 3.489964 2.499379 1.428424 3.094959 20 O 1.428418 2.499412 3.490014 2.365935 2.038791 21 C 2.314317 3.367952 3.367991 2.314325 3.094791 22 H 2.934193 3.544318 3.544397 2.934220 3.879580 23 H 3.159131 4.357063 4.357086 3.159128 3.708339 6 7 8 9 10 6 H 0.000000 7 C 3.265407 0.000000 8 H 4.127549 1.087010 0.000000 9 C 2.736875 1.339613 2.144882 0.000000 10 H 3.315529 2.144882 2.552176 1.087010 0.000000 11 H 2.479636 3.342495 4.300476 2.184332 2.509826 12 H 4.178997 2.184333 2.509829 3.342496 4.300477 13 C 3.479489 2.872297 3.875182 2.483409 3.324009 14 H 4.313114 3.279369 4.134639 2.761312 3.336646 15 H 3.741578 3.865072 4.901965 3.432912 4.245067 16 C 3.973502 2.483406 3.324003 2.872300 3.875186 17 H 4.912749 2.761309 3.336639 3.279377 4.134651 18 H 4.424350 3.432915 4.245067 3.865080 4.901974 19 O 2.038805 4.146327 5.184216 3.758319 4.586157 20 O 3.094886 3.758331 4.586156 4.146346 5.184225 21 C 3.094760 4.471145 5.451737 4.471159 5.451757 22 H 3.879582 4.725651 5.724175 4.725680 5.724221 23 H 3.708280 5.469907 6.416128 5.469914 6.416139 11 12 13 14 15 11 H 0.000000 12 H 4.778222 0.000000 13 C 2.194894 3.499510 0.000000 14 H 2.500720 4.173238 1.094435 0.000000 15 H 2.512877 4.190958 1.094636 1.759246 0.000000 16 C 3.499511 2.194892 1.554766 2.197692 2.204243 17 H 4.173242 2.500717 2.197695 2.336087 2.931707 18 H 4.190965 2.512880 2.204245 2.931704 2.354348 19 O 2.807802 4.338607 2.951615 3.950874 2.615132 20 O 4.338656 2.807815 3.503199 4.578082 3.497149 21 C 3.941974 3.941912 3.296353 4.364023 2.878701 22 H 4.099225 4.099100 2.983452 3.953229 2.349702 23 H 4.818746 4.818708 4.363186 5.414119 3.840489 16 17 18 19 20 16 C 0.000000 17 H 1.094435 0.000000 18 H 1.094638 1.759239 0.000000 19 O 3.503095 4.577978 3.497037 0.000000 20 O 2.951719 3.950972 2.615273 2.289540 0.000000 21 C 3.296329 4.363996 2.878670 1.412129 1.412125 22 H 2.983397 3.953167 2.349603 2.073476 2.073490 23 H 4.363173 5.414103 3.840476 2.052583 2.052565 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096991 1.793735 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 0.429420 0.776894 -0.823547 2 6 0 -0.797496 1.295690 -0.028545 3 6 0 -0.797537 -1.295679 -0.028717 4 6 0 0.429411 -0.776816 -0.823623 5 1 0 0.404003 1.184138 -1.838830 6 1 0 0.404059 -1.183957 -1.838950 7 6 0 -2.017708 0.669873 -0.672229 8 1 0 -2.822249 1.276194 -1.080494 9 6 0 -2.017726 -0.669740 -0.672321 10 1 0 -2.822283 -1.275982 -1.080672 11 1 0 -0.821814 -2.389103 -0.051927 12 1 0 -0.821738 2.389118 -0.051615 13 6 0 -0.705923 -0.777474 1.433596 14 1 0 -1.554443 -1.168156 2.003831 15 1 0 0.201541 -1.177308 1.897136 16 6 0 -0.705899 0.777292 1.433697 17 1 0 -1.554404 1.167931 2.003985 18 1 0 0.201574 1.177040 1.897300 19 8 0 1.687009 -1.144771 -0.254895 20 8 0 1.687067 1.144769 -0.254890 21 6 0 2.293015 -0.000015 0.307597 22 1 0 2.174299 -0.000029 1.403845 23 1 0 3.361519 -0.000028 0.059228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116242 1.1797052 1.0812195 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7339665546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\PRODUCT_OP_631_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000042 0.001515 -0.000008 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876154 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171162 0.000356668 0.000056213 2 6 -0.000164539 -0.000128827 -0.000056043 3 6 -0.000164736 0.000130019 -0.000055192 4 6 0.000172917 -0.000358495 0.000058691 5 1 0.000000413 0.000108672 -0.000044301 6 1 -0.000000373 -0.000109367 -0.000043525 7 6 0.000078420 -0.000005819 0.000006226 8 1 0.000061011 -0.000054226 0.000022016 9 6 0.000078218 0.000006152 0.000005839 10 1 0.000060764 0.000054330 0.000022300 11 1 0.000028084 -0.000069223 0.000038125 12 1 0.000027897 0.000069059 0.000038221 13 6 0.000079798 0.000175281 -0.000142395 14 1 -0.000027838 -0.000072215 0.000015514 15 1 0.000135052 -0.000009860 0.000079714 16 6 0.000080961 -0.000174925 -0.000140701 17 1 -0.000028108 0.000071667 0.000015286 18 1 0.000135009 0.000009344 0.000078902 19 8 -0.000255040 -0.000253513 -0.000149630 20 8 -0.000256039 0.000256338 -0.000145053 21 6 0.000051950 -0.000001295 0.000596517 22 1 -0.000147220 0.000000885 0.000008268 23 1 -0.000117763 -0.000000652 -0.000264991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596517 RMS 0.000143866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329178 RMS 0.000089220 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6287D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06889 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08173 0.08872 0.09504 0.10262 0.10293 Eigenvalues --- 0.11818 0.11997 0.12223 0.14574 0.15987 Eigenvalues --- 0.16330 0.19028 0.21030 0.23984 0.24198 Eigenvalues --- 0.25493 0.25789 0.27743 0.27809 0.28333 Eigenvalues --- 0.30264 0.32554 0.32906 0.32942 0.32947 Eigenvalues --- 0.33054 0.33148 0.33157 0.33288 0.33479 Eigenvalues --- 0.33881 0.35269 0.36085 0.36217 0.36237 Eigenvalues --- 0.38296 0.39339 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82560675D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84464 0.16838 -0.01302 Iteration 1 RMS(Cart)= 0.00206694 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R2 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93782 R3 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R4 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R5 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R8 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R12 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R13 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R14 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R15 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R18 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.93808 -0.00009 0.00005 -0.00035 -0.00029 2.93779 R20 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R21 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R22 2.66854 0.00023 0.00008 0.00034 0.00043 2.66897 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 A1 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A2 1.90993 0.00006 0.00012 0.00026 0.00038 1.91032 A3 1.98909 -0.00018 -0.00092 -0.00031 -0.00123 1.98786 A4 1.95211 0.00000 0.00013 0.00083 0.00096 1.95307 A5 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A6 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A7 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A8 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A9 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A10 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A11 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A12 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A13 1.85580 0.00003 -0.00006 0.00048 0.00043 1.85622 A14 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A15 1.90075 -0.00011 -0.00022 -0.00087 -0.00110 1.89965 A16 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A17 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A18 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A21 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A22 1.90996 0.00006 0.00013 0.00025 0.00037 1.91033 A23 1.98904 -0.00018 -0.00093 -0.00028 -0.00121 1.98783 A24 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A25 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A26 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A31 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A32 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90258 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A35 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A36 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A39 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A40 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A41 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A42 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A43 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A45 1.89059 0.00017 0.00051 -0.00057 -0.00006 1.89053 A46 1.92815 -0.00003 -0.00001 0.00036 0.00036 1.92851 A47 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A48 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A49 1.90476 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A50 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 D1 -0.97548 0.00003 -0.00004 0.00030 0.00027 -0.97521 D2 -3.10990 -0.00003 0.00031 -0.00082 -0.00051 -3.11040 D3 1.05224 0.00005 0.00013 0.00059 0.00073 1.05297 D4 1.17042 0.00006 0.00026 0.00129 0.00154 1.17196 D5 -0.96400 0.00000 0.00060 0.00016 0.00077 -0.96323 D6 -3.08505 0.00008 0.00043 0.00158 0.00200 -3.08304 D7 -3.02072 0.00005 0.00017 0.00124 0.00141 -3.01931 D8 1.12805 -0.00001 0.00052 0.00012 0.00064 1.12869 D9 -0.99300 0.00006 0.00034 0.00153 0.00187 -0.99113 D10 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 D11 2.12076 0.00006 0.00031 0.00060 0.00091 2.12168 D12 -2.14194 0.00017 0.00092 0.00074 0.00166 -2.14028 D13 -2.12066 -0.00006 -0.00029 -0.00066 -0.00096 -2.12162 D14 0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00004 D15 2.02055 0.00011 0.00062 0.00010 0.00072 2.02127 D16 2.14206 -0.00017 -0.00090 -0.00081 -0.00171 2.14035 D17 -2.02040 -0.00011 -0.00060 -0.00019 -0.00079 -2.02118 D18 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00005 D19 1.89288 -0.00010 -0.00047 -0.00197 -0.00244 1.89044 D20 -0.19837 -0.00003 -0.00022 -0.00110 -0.00133 -0.19970 D21 -2.27544 -0.00010 -0.00066 -0.00185 -0.00251 -2.27795 D22 -2.12789 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D23 1.02908 0.00000 -0.00004 0.00000 -0.00005 1.02903 D24 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D25 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D26 2.11728 0.00006 -0.00012 0.00109 0.00096 2.11824 D27 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D28 -1.05164 -0.00008 -0.00005 -0.00088 -0.00094 -1.05258 D29 3.11129 -0.00006 -0.00042 -0.00085 -0.00126 3.11002 D30 1.07955 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D31 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D32 -1.16327 -0.00006 -0.00046 -0.00051 -0.00098 -1.16425 D33 3.08817 -0.00005 -0.00033 -0.00054 -0.00087 3.08730 D34 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D35 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99889 D36 -1.03266 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D37 0.97543 -0.00003 0.00003 -0.00027 -0.00025 0.97518 D38 -1.17048 -0.00006 -0.00027 -0.00124 -0.00152 -1.17200 D39 3.02065 -0.00005 -0.00019 -0.00120 -0.00138 3.01926 D40 3.10986 0.00003 -0.00032 0.00084 0.00052 3.11038 D41 0.96395 0.00000 -0.00062 -0.00013 -0.00075 0.96320 D42 -1.12811 0.00001 -0.00053 -0.00008 -0.00061 -1.12872 D43 -1.05230 -0.00005 -0.00014 -0.00056 -0.00071 -1.05300 D44 3.08498 -0.00008 -0.00044 -0.00153 -0.00198 3.08301 D45 0.99293 -0.00006 -0.00036 -0.00149 -0.00184 0.99108 D46 -1.02907 0.00000 0.00005 0.00000 0.00004 -1.02903 D47 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D48 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D49 0.02444 -0.00001 0.00041 -0.00108 -0.00066 0.02378 D50 1.00892 -0.00009 -0.00011 -0.00057 -0.00068 1.00824 D51 -2.11729 -0.00006 0.00012 -0.00108 -0.00096 -2.11825 D52 -3.11128 0.00006 0.00042 0.00084 0.00126 -3.11002 D53 -1.07953 0.00006 0.00029 0.00086 0.00115 -1.07838 D54 1.05165 0.00008 0.00006 0.00087 0.00093 1.05258 D55 1.16327 0.00006 0.00046 0.00051 0.00097 1.16424 D56 -3.08816 0.00005 0.00034 0.00053 0.00087 -3.08730 D57 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D58 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D59 1.03267 -0.00002 0.00036 -0.00029 0.00008 1.03275 D60 -3.11933 0.00000 0.00013 -0.00027 -0.00015 -3.11948 D61 0.19823 0.00003 0.00020 0.00118 0.00139 0.19962 D62 -1.89300 0.00010 0.00045 0.00204 0.00249 -1.89051 D63 2.27531 0.00010 0.00064 0.00193 0.00256 2.27787 D64 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D66 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09997 -0.00004 0.00035 -0.00044 -0.00010 2.09987 D70 -2.10565 -0.00004 0.00029 -0.00039 -0.00010 -2.10575 D71 -2.09997 0.00004 -0.00035 0.00045 0.00010 -2.09987 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00006 0.00005 0.00000 2.07756 D74 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D75 -2.07758 0.00001 0.00006 -0.00004 0.00001 -2.07757 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33111 -0.00008 -0.00046 -0.00188 -0.00234 -0.33344 D78 1.78304 -0.00003 -0.00014 -0.00159 -0.00173 1.78132 D79 -2.40301 0.00011 -0.00014 -0.00006 -0.00021 -2.40321 D80 0.33117 0.00008 0.00047 0.00184 0.00231 0.33348 D81 -1.78297 0.00003 0.00015 0.00154 0.00170 -1.78127 D82 2.40308 -0.00011 0.00015 0.00002 0.00018 2.40326 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012630 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-3.881952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432972 0.777611 -0.823766 2 6 0 -0.791845 1.295766 -0.025389 3 6 0 -0.791999 -1.295661 -0.026417 4 6 0 0.432890 -0.777019 -0.824365 5 1 0 0.405890 1.186233 -1.838624 6 1 0 0.405805 -1.184853 -1.839541 7 6 0 -2.013801 0.670139 -0.665425 8 1 0 -2.819477 1.276339 -1.071282 9 6 0 -2.013879 -0.669383 -0.665958 10 1 0 -2.819625 -1.275165 -1.072298 11 1 0 -0.816241 -2.389223 -0.049390 12 1 0 -0.815957 2.389349 -0.047500 13 6 0 -0.694422 -0.777837 1.435586 14 1 0 -1.540633 -1.169100 2.009017 15 1 0 0.215164 -1.177608 1.895558 16 6 0 -0.694328 0.776773 1.436201 17 1 0 -1.540489 1.167686 2.009945 18 1 0 0.215305 1.176072 1.896493 19 8 0 1.690777 -1.144921 -0.257052 20 8 0 1.690924 1.144938 -0.256231 21 6 0 2.296187 -0.000230 0.306783 22 1 0 2.176713 -0.000623 1.403039 23 1 0 3.364439 -0.000202 0.057364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551150 0.000000 3 C 2.536686 2.591427 0.000000 4 C 1.554630 2.536685 1.551149 0.000000 5 H 1.094369 2.175865 3.298307 2.209934 0.000000 6 H 2.209932 3.298330 2.175875 1.094369 2.371086 7 C 2.454246 1.514672 2.401146 2.847073 2.738185 8 H 3.299760 2.281569 3.437673 3.854236 3.316614 9 C 2.847064 2.401147 1.514671 2.454253 3.267069 10 H 3.854224 3.437673 2.281569 3.299769 4.129126 11 H 3.491279 3.685148 1.094072 2.181769 4.180771 12 H 2.181768 1.094072 3.685148 3.491278 2.479622 13 C 2.965654 2.538458 1.554065 2.525512 3.973501 14 H 3.963516 3.282538 2.172433 3.475137 4.913338 15 H 3.356344 3.289633 2.173086 2.757872 4.423600 16 C 2.525521 1.554062 2.538459 2.965645 3.478881 17 H 3.475143 2.172431 3.282542 3.963510 4.312797 18 H 2.757890 2.173088 3.289636 3.356334 3.739990 19 O 2.366298 3.489131 2.498017 1.428102 3.096221 20 O 1.428099 2.498035 3.489161 2.366293 2.038868 21 C 2.314033 3.365395 3.365420 2.314038 3.095753 22 H 2.933418 3.540250 3.540299 2.933435 3.879797 23 H 3.158304 4.354432 4.354447 3.158302 3.708829 6 7 8 9 10 6 H 0.000000 7 C 3.267115 0.000000 8 H 4.129181 1.086881 0.000000 9 C 2.738225 1.339522 2.144553 0.000000 10 H 3.316658 2.144553 2.551504 1.086881 0.000000 11 H 2.479626 3.342656 4.300414 2.184569 2.510182 12 H 4.180793 2.184569 2.510182 3.342656 4.300414 13 C 3.478882 2.872568 3.875549 2.483791 3.324652 14 H 4.312803 3.280142 4.135681 2.762096 3.337900 15 H 3.739968 3.865371 4.902350 3.433408 4.245896 16 C 3.973507 2.483790 3.324649 2.872570 3.875553 17 H 4.913353 2.762097 3.337899 3.280149 4.135690 18 H 4.423596 3.433410 4.245897 3.865375 4.902355 19 O 2.038876 4.145493 5.183422 3.757368 4.585337 20 O 3.096178 3.757374 4.585334 4.145503 5.183427 21 C 3.095735 4.468846 5.449652 4.468854 5.449666 22 H 3.879798 4.721110 5.719686 4.721128 5.719715 23 H 3.708795 5.467838 6.414376 5.467843 6.414384 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.500097 4.173365 1.094524 0.000000 15 H 2.512893 4.190688 1.094869 1.759479 0.000000 16 C 3.499340 2.194667 1.554610 2.197902 2.204040 17 H 4.173368 2.500097 2.197903 2.336786 2.931860 18 H 4.190689 2.512897 2.204041 2.931861 2.353680 19 O 2.806519 4.338052 2.947702 3.946855 2.610026 20 O 4.338082 2.806524 3.499883 4.574831 3.493177 21 C 3.939715 3.939676 3.289773 4.357183 2.870729 22 H 4.095453 4.095376 2.974649 3.943501 2.339988 23 H 4.816317 4.816292 4.356439 5.406940 3.831863 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094870 1.759475 0.000000 19 O 3.499820 4.574768 3.493105 0.000000 20 O 2.947761 3.946910 2.610104 2.289859 0.000000 21 C 3.289757 4.357163 2.870703 1.412356 1.412352 22 H 2.974613 3.943459 2.339921 2.073995 2.074001 23 H 4.356429 5.406926 3.831848 2.051922 2.051912 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096983 1.794864 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 0.428308 0.777338 -0.825149 2 6 0 -0.797428 1.295717 -0.028330 3 6 0 -0.797454 -1.295710 -0.028434 4 6 0 0.428302 -0.777292 -0.825194 5 1 0 0.402344 1.185597 -1.840183 6 1 0 0.402376 -1.185489 -1.840254 7 6 0 -2.018636 0.669802 -0.669512 8 1 0 -2.823886 1.275817 -1.076487 9 6 0 -2.018648 -0.669720 -0.669568 10 1 0 -2.823908 -1.275687 -1.076595 11 1 0 -0.821618 -2.389282 -0.051045 12 1 0 -0.821569 2.389291 -0.050858 13 6 0 -0.701541 -0.777360 1.433493 14 1 0 -1.548375 -1.168460 2.006114 15 1 0 0.207548 -1.176923 1.894626 16 6 0 -0.701524 0.777250 1.433553 17 1 0 -1.548346 1.168326 2.006209 18 1 0 0.207573 1.176757 1.894722 19 8 0 1.685571 -1.144930 -0.256341 20 8 0 1.685605 1.144929 -0.256336 21 6 0 2.290293 -0.000009 0.307764 22 1 0 2.169590 -0.000017 1.403886 23 1 0 3.358824 -0.000017 0.059543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115081 1.1809865 1.0821742 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651455800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\PRODUCT_OP_631_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000587 -0.000002 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052005 0.000087925 -0.000020070 2 6 -0.000071252 -0.000032626 -0.000027201 3 6 -0.000071387 0.000033211 -0.000026457 4 6 0.000052931 -0.000088612 -0.000018699 5 1 0.000019696 -0.000014034 0.000027430 6 1 0.000019289 0.000013491 0.000027723 7 6 0.000069583 0.000046312 0.000038478 8 1 0.000000639 0.000008771 -0.000004576 9 6 0.000069483 -0.000046194 0.000038191 10 1 0.000000588 -0.000008759 -0.000004462 11 1 0.000000227 0.000013197 0.000003689 12 1 0.000000188 -0.000013237 0.000003837 13 6 -0.000002985 0.000059627 0.000021444 14 1 0.000010332 -0.000010907 0.000020353 15 1 -0.000043191 -0.000008826 -0.000009673 16 6 -0.000002540 -0.000059599 0.000022472 17 1 0.000010249 0.000010694 0.000020173 18 1 -0.000043253 0.000008678 -0.000010084 19 8 -0.000071665 -0.000088286 -0.000085132 20 8 -0.000072324 0.000090083 -0.000082864 21 6 0.000226677 -0.000000937 0.000207458 22 1 -0.000059570 0.000000440 -0.000115808 23 1 -0.000093720 -0.000000411 -0.000026223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226677 RMS 0.000057788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109458 RMS 0.000024744 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.88D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2849D-02 Trust test= 9.86D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01257 0.01610 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05828 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08870 0.09289 0.10261 0.10340 Eigenvalues --- 0.11814 0.11993 0.12223 0.14567 0.15988 Eigenvalues --- 0.16321 0.19028 0.20649 0.23362 0.24195 Eigenvalues --- 0.25472 0.25789 0.27740 0.27809 0.28790 Eigenvalues --- 0.29798 0.32400 0.32906 0.32937 0.32943 Eigenvalues --- 0.33155 0.33157 0.33287 0.33355 0.33849 Eigenvalues --- 0.34713 0.35319 0.36081 0.36217 0.36706 Eigenvalues --- 0.37061 0.39335 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00070801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01504 -0.01507 -0.00789 0.00792 Iteration 1 RMS(Cart)= 0.00021693 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R2 2.93782 0.00007 -0.00001 0.00034 0.00033 2.93816 R3 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R4 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R5 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R14 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.66897 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A2 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A3 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A4 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A5 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A6 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A7 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A8 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A9 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A10 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A12 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A13 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A14 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A15 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A16 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A18 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A21 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A22 1.91033 0.00001 0.00002 0.00009 0.00012 1.91045 A23 1.98783 0.00001 0.00001 0.00011 0.00012 1.98796 A24 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A25 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A26 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A32 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.86677 -0.00001 -0.00004 -0.00020 -0.00023 1.86653 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A41 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A49 1.90357 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A50 1.90873 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -0.97521 0.00000 0.00000 -0.00010 -0.00011 -0.97532 D2 -3.11040 0.00000 0.00000 -0.00004 -0.00004 -3.11045 D3 1.05297 -0.00001 0.00002 -0.00008 -0.00005 1.05292 D4 1.17196 -0.00001 0.00009 -0.00018 -0.00010 1.17186 D5 -0.96323 0.00000 0.00009 -0.00012 -0.00004 -0.96327 D6 -3.08304 -0.00001 0.00011 -0.00015 -0.00004 -3.08309 D7 -3.01931 -0.00002 -0.00002 -0.00014 -0.00016 -3.01946 D8 1.12869 -0.00001 -0.00002 -0.00008 -0.00009 1.12859 D9 -0.99113 -0.00002 0.00000 -0.00011 -0.00010 -0.99123 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 2.12168 0.00000 0.00006 0.00000 0.00006 2.12174 D12 -2.14028 -0.00001 -0.00001 -0.00011 -0.00012 -2.14040 D13 -2.12162 0.00000 -0.00006 -0.00003 -0.00009 -2.12170 D14 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D15 2.02127 -0.00001 -0.00007 -0.00013 -0.00020 2.02107 D16 2.14035 0.00001 0.00001 0.00007 0.00008 2.14043 D17 -2.02118 0.00001 0.00007 0.00008 0.00015 -2.02103 D18 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00002 D19 1.89044 -0.00001 0.00003 -0.00031 -0.00029 1.89015 D20 -0.19970 0.00000 0.00003 -0.00027 -0.00024 -0.19994 D21 -2.27795 0.00000 -0.00001 -0.00017 -0.00018 -2.27813 D22 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D23 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D24 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D25 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D26 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D27 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D28 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05258 D29 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D30 1.07838 0.00001 0.00003 0.00007 0.00010 1.07848 D31 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D32 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D33 3.08730 0.00001 0.00008 0.00005 0.00013 3.08742 D34 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D35 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D36 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D37 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D38 -1.17200 0.00001 -0.00009 0.00020 0.00012 -1.17188 D39 3.01926 0.00002 0.00002 0.00016 0.00018 3.01944 D40 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D41 0.96320 0.00000 -0.00009 0.00014 0.00005 0.96326 D42 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D43 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05293 D44 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D45 0.99108 0.00002 -0.00001 0.00013 0.00012 0.99121 D46 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D47 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D48 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D49 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D50 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D51 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D52 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10987 D53 -1.07838 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D54 1.05258 0.00001 0.00003 -0.00002 0.00000 1.05258 D55 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D56 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D57 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D58 -0.99890 0.00001 0.00000 0.00021 0.00021 -0.99869 D59 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D60 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D61 0.19962 0.00000 -0.00003 0.00031 0.00028 0.19990 D62 -1.89051 0.00001 -0.00003 0.00035 0.00032 -1.89018 D63 2.27787 0.00000 0.00001 0.00021 0.00022 2.27809 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.12611 0.00000 0.00005 0.00007 0.00012 3.12624 D66 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D70 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10575 D71 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D74 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D75 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33344 0.00000 0.00006 -0.00050 -0.00044 -0.33389 D78 1.78132 -0.00004 -0.00004 -0.00083 -0.00087 1.78044 D79 -2.40321 0.00002 0.00021 -0.00041 -0.00019 -2.40341 D80 0.33348 0.00000 -0.00006 0.00049 0.00043 0.33391 D81 -1.78127 0.00004 0.00004 0.00081 0.00085 -1.78042 D82 2.40326 -0.00002 -0.00021 0.00038 0.00017 2.40343 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.343197D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5512 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4281 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0944 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4281 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3395 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0945 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0949 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.524 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4532 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.8959 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.9024 -DE/DX = 0.0 ! ! A5 A(4,1,20) 104.9167 -DE/DX = 0.0 ! ! A6 A(5,1,20) 107.115 -DE/DX = 0.0 ! ! A7 A(1,2,7) 106.3531 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.9315 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.8425 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.7394 -DE/DX = 0.0 ! ! A11 A(7,2,16) 108.0651 -DE/DX = 0.0 ! ! A12 A(12,2,16) 110.7444 -DE/DX = 0.0 ! ! A13 A(4,3,9) 106.3536 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.9317 -DE/DX = 0.0 ! ! A15 A(4,3,13) 108.8419 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.7395 -DE/DX = 0.0 ! ! A17 A(9,3,13) 108.0651 -DE/DX = 0.0 ! ! A18 A(11,3,13) 110.7442 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.5241 -DE/DX = 0.0 ! ! A20 A(1,4,6) 111.9023 -DE/DX = 0.0 ! ! A21 A(1,4,19) 104.9168 -DE/DX = 0.0 ! ! A22 A(3,4,6) 109.454 -DE/DX = 0.0 ! ! A23 A(3,4,19) 113.8945 -DE/DX = 0.0 ! ! A24 A(6,4,19) 107.1154 -DE/DX = 0.0 ! ! A25 A(2,7,8) 121.6976 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.4097 -DE/DX = 0.0 ! ! A27 A(8,7,9) 123.8866 -DE/DX = 0.0 ! ! A28 A(3,9,7) 114.4098 -DE/DX = 0.0 ! ! A29 A(3,9,10) 121.6976 -DE/DX = 0.0 ! ! A30 A(7,9,10) 123.8865 -DE/DX = 0.0 ! ! A31 A(3,13,14) 108.9787 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0096 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9578 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9353 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.4024 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 108.9788 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0099 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9353 -DE/DX = 0.0 ! ! A41 A(13,16,18) 111.4024 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9574 -DE/DX = 0.0 ! ! A43 A(4,19,21) 109.1084 -DE/DX = 0.0 ! ! A44 A(1,20,21) 109.1084 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3196 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4956 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0673 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4964 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0666 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -55.8755 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.213 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 60.3308 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 67.1483 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -55.1892 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -176.6454 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) -172.9936 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 64.6689 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -56.7873 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0013 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 121.5632 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -122.6289 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -121.5596 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0023 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) 115.8102 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) 122.633 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) -115.8051 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0028 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) 108.314 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) -11.442 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) -130.5169 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -121.9062 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 58.9592 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -1.3628 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 179.5026 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 121.3665 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -57.7682 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -60.3082 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 178.1913 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 61.7869 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 54.794 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -66.7065 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 176.8891 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) 178.733 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 57.2324 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -59.172 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 55.8736 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -67.1505 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 172.9911 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.2117 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 55.1875 -DE/DX = 0.0 ! ! D42 D(11,3,4,19) -64.6708 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -60.3326 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 176.6432 -DE/DX = 0.0 ! ! D45 D(13,3,4,19) 56.7849 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -58.9591 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 121.9065 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -179.5031 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 1.3624 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 57.7678 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -121.3666 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -178.1912 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -61.7865 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 60.3084 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 66.7063 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -176.889 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -54.7942 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -57.2327 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 59.1721 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) -178.7331 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) 11.4374 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) -108.3181 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) 130.5123 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0002 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) 179.1131 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) -179.1129 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.3138 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.6507 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.3135 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0002 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0357 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.6506 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0357 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0002 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) -19.105 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 102.0619 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -137.6941 -DE/DX = 0.0 ! ! D80 D(1,20,21,19) 19.1069 -DE/DX = 0.0 ! ! D81 D(1,20,21,22) -102.0594 -DE/DX = 0.0 ! ! D82 D(1,20,21,23) 137.6964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432972 0.777611 -0.823766 2 6 0 -0.791845 1.295766 -0.025389 3 6 0 -0.791999 -1.295661 -0.026417 4 6 0 0.432890 -0.777019 -0.824365 5 1 0 0.405890 1.186233 -1.838624 6 1 0 0.405805 -1.184853 -1.839541 7 6 0 -2.013801 0.670139 -0.665425 8 1 0 -2.819477 1.276339 -1.071282 9 6 0 -2.013879 -0.669383 -0.665958 10 1 0 -2.819625 -1.275165 -1.072298 11 1 0 -0.816241 -2.389223 -0.049390 12 1 0 -0.815957 2.389349 -0.047500 13 6 0 -0.694422 -0.777837 1.435586 14 1 0 -1.540633 -1.169100 2.009017 15 1 0 0.215164 -1.177608 1.895558 16 6 0 -0.694328 0.776773 1.436201 17 1 0 -1.540489 1.167686 2.009945 18 1 0 0.215305 1.176072 1.896493 19 8 0 1.690777 -1.144921 -0.257052 20 8 0 1.690924 1.144938 -0.256231 21 6 0 2.296187 -0.000230 0.306783 22 1 0 2.176713 -0.000623 1.403039 23 1 0 3.364439 -0.000202 0.057364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551150 0.000000 3 C 2.536686 2.591427 0.000000 4 C 1.554630 2.536685 1.551149 0.000000 5 H 1.094369 2.175865 3.298307 2.209934 0.000000 6 H 2.209932 3.298330 2.175875 1.094369 2.371086 7 C 2.454246 1.514672 2.401146 2.847073 2.738185 8 H 3.299760 2.281569 3.437673 3.854236 3.316614 9 C 2.847064 2.401147 1.514671 2.454253 3.267069 10 H 3.854224 3.437673 2.281569 3.299769 4.129126 11 H 3.491279 3.685148 1.094072 2.181769 4.180771 12 H 2.181768 1.094072 3.685148 3.491278 2.479622 13 C 2.965654 2.538458 1.554065 2.525512 3.973501 14 H 3.963516 3.282538 2.172433 3.475137 4.913338 15 H 3.356344 3.289633 2.173086 2.757872 4.423600 16 C 2.525521 1.554062 2.538459 2.965645 3.478881 17 H 3.475143 2.172431 3.282542 3.963510 4.312797 18 H 2.757890 2.173088 3.289636 3.356334 3.739990 19 O 2.366298 3.489131 2.498017 1.428102 3.096221 20 O 1.428099 2.498035 3.489161 2.366293 2.038868 21 C 2.314033 3.365395 3.365420 2.314038 3.095753 22 H 2.933418 3.540250 3.540299 2.933435 3.879797 23 H 3.158304 4.354432 4.354447 3.158302 3.708829 6 7 8 9 10 6 H 0.000000 7 C 3.267115 0.000000 8 H 4.129181 1.086881 0.000000 9 C 2.738225 1.339522 2.144553 0.000000 10 H 3.316658 2.144553 2.551504 1.086881 0.000000 11 H 2.479626 3.342656 4.300414 2.184569 2.510182 12 H 4.180793 2.184569 2.510182 3.342656 4.300414 13 C 3.478882 2.872568 3.875549 2.483791 3.324652 14 H 4.312803 3.280142 4.135681 2.762096 3.337900 15 H 3.739968 3.865371 4.902350 3.433408 4.245896 16 C 3.973507 2.483790 3.324649 2.872570 3.875553 17 H 4.913353 2.762097 3.337899 3.280149 4.135690 18 H 4.423596 3.433410 4.245897 3.865375 4.902355 19 O 2.038876 4.145493 5.183422 3.757368 4.585337 20 O 3.096178 3.757374 4.585334 4.145503 5.183427 21 C 3.095735 4.468846 5.449652 4.468854 5.449666 22 H 3.879798 4.721110 5.719686 4.721128 5.719715 23 H 3.708795 5.467838 6.414376 5.467843 6.414384 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.500097 4.173365 1.094524 0.000000 15 H 2.512893 4.190688 1.094869 1.759479 0.000000 16 C 3.499340 2.194667 1.554610 2.197902 2.204040 17 H 4.173368 2.500097 2.197903 2.336786 2.931860 18 H 4.190689 2.512897 2.204041 2.931861 2.353680 19 O 2.806519 4.338052 2.947702 3.946855 2.610026 20 O 4.338082 2.806524 3.499883 4.574831 3.493177 21 C 3.939715 3.939676 3.289773 4.357183 2.870729 22 H 4.095453 4.095376 2.974649 3.943501 2.339988 23 H 4.816317 4.816292 4.356439 5.406940 3.831863 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094870 1.759475 0.000000 19 O 3.499820 4.574768 3.493105 0.000000 20 O 2.947761 3.946910 2.610104 2.289859 0.000000 21 C 3.289757 4.357163 2.870703 1.412356 1.412352 22 H 2.974613 3.943459 2.339921 2.073995 2.074001 23 H 4.356429 5.406926 3.831848 2.051922 2.051912 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096983 1.794864 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 0.428308 0.777338 -0.825149 2 6 0 -0.797428 1.295717 -0.028330 3 6 0 -0.797454 -1.295710 -0.028434 4 6 0 0.428302 -0.777292 -0.825194 5 1 0 0.402344 1.185597 -1.840183 6 1 0 0.402376 -1.185489 -1.840254 7 6 0 -2.018636 0.669802 -0.669512 8 1 0 -2.823886 1.275817 -1.076487 9 6 0 -2.018648 -0.669720 -0.669568 10 1 0 -2.823908 -1.275687 -1.076595 11 1 0 -0.821618 -2.389282 -0.051045 12 1 0 -0.821569 2.389291 -0.050858 13 6 0 -0.701541 -0.777360 1.433493 14 1 0 -1.548375 -1.168460 2.006114 15 1 0 0.207548 -1.176923 1.894626 16 6 0 -0.701524 0.777250 1.433553 17 1 0 -1.548346 1.168326 2.006209 18 1 0 0.207573 1.176757 1.894722 19 8 0 1.685571 -1.144930 -0.256341 20 8 0 1.685605 1.144929 -0.256336 21 6 0 2.290293 -0.000009 0.307764 22 1 0 2.169590 -0.000017 1.403886 23 1 0 3.358824 -0.000017 0.059543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115081 1.1809865 1.0821742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895961 0.347115 -0.048201 0.330848 0.375349 -0.036497 2 C 0.347115 5.070552 0.009581 -0.048202 -0.063394 0.003266 3 C -0.048201 0.009581 5.070546 0.347115 0.003266 -0.063393 4 C 0.330848 -0.048202 0.347115 4.895966 -0.036496 0.375349 5 H 0.375349 -0.063394 0.003266 -0.036496 0.615008 -0.006017 6 H -0.036497 0.003266 -0.063393 0.375349 -0.006017 0.615009 7 C -0.033692 0.345814 -0.051475 -0.017402 0.002431 0.001584 8 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 9 C -0.017402 -0.051474 0.345818 -0.033692 0.001584 0.002431 10 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 11 H 0.005516 -0.000011 0.370090 -0.036973 -0.000168 -0.004994 12 H -0.036974 0.370090 -0.000011 0.005517 -0.004994 -0.000168 13 C -0.024581 -0.039855 0.345633 -0.025786 0.000110 0.006121 14 H 0.000201 0.001613 -0.030500 0.004510 0.000008 -0.000159 15 H 0.002526 0.001503 -0.033509 -0.009895 -0.000040 0.000255 16 C -0.025785 0.345633 -0.039856 -0.024581 0.006121 0.000110 17 H 0.004510 -0.030500 0.001613 0.000201 -0.000159 0.000008 18 H -0.009894 -0.033510 0.001503 0.002526 0.000255 -0.000040 19 O -0.032038 -0.001099 -0.045177 0.227048 0.002697 -0.042461 20 O 0.227050 -0.045175 -0.001098 -0.032039 -0.042461 0.002697 21 C -0.057771 0.001075 0.001076 -0.057771 0.005694 0.005694 22 H 0.002011 0.002675 0.002675 0.002013 -0.000608 -0.000608 23 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 7 8 9 10 11 12 1 C -0.033692 0.002220 -0.017402 0.000008 0.005516 -0.036974 2 C 0.345814 -0.041981 -0.051474 0.005506 -0.000011 0.370090 3 C -0.051475 0.005506 0.345818 -0.041981 0.370090 -0.000011 4 C -0.017402 0.000008 -0.033692 0.002220 -0.036973 0.005517 5 H 0.002431 0.000333 0.001584 0.000010 -0.000168 -0.004994 6 H 0.001584 0.000010 0.002431 0.000333 -0.004994 -0.000168 7 C 4.978400 0.366283 0.654522 -0.047069 0.006776 -0.035311 8 H 0.366283 0.592959 -0.047069 -0.006582 -0.000131 -0.005881 9 C 0.654522 -0.047069 4.978394 0.366283 -0.035311 0.006776 10 H -0.047069 -0.006582 0.366283 0.592960 -0.005881 -0.000131 11 H 0.006776 -0.000131 -0.035311 -0.005881 0.610101 0.000000 12 H -0.035311 -0.005881 0.006776 -0.000131 0.000000 0.610101 13 C -0.033367 -0.000176 -0.025714 0.003483 -0.040577 0.005162 14 H 0.002125 -0.000003 -0.004798 0.000493 -0.002393 -0.000145 15 H 0.000880 0.000019 0.005132 -0.000181 -0.001200 -0.000134 16 C -0.025714 0.003483 -0.033367 -0.000176 0.005162 -0.040577 17 H -0.004798 0.000493 0.002125 -0.000003 -0.000145 -0.002393 18 H 0.005132 -0.000181 0.000880 0.000019 -0.000134 -0.001201 19 O 0.000846 0.000003 0.002474 -0.000051 0.000839 -0.000074 20 O 0.002474 -0.000051 0.000846 0.000003 -0.000074 0.000839 21 C -0.000127 0.000001 -0.000127 0.000001 -0.000360 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.000073 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.024581 0.000201 0.002526 -0.025785 0.004510 -0.009894 2 C -0.039855 0.001613 0.001503 0.345633 -0.030500 -0.033510 3 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 4 C -0.025786 0.004510 -0.009895 -0.024581 0.000201 0.002526 5 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 6 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 7 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 8 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 9 C -0.025714 -0.004798 0.005132 -0.033367 0.002125 0.000880 10 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 11 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 12 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001201 13 C 5.086299 0.368588 0.362107 0.357692 -0.030335 -0.032809 14 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 15 H 0.362107 -0.035696 0.587260 -0.032808 0.004162 -0.009996 16 C 0.357692 -0.030335 -0.032808 5.086298 0.368588 0.362107 17 H -0.030335 -0.010652 0.004162 0.368588 0.591210 -0.035696 18 H -0.032809 0.004162 -0.009996 0.362107 -0.035696 0.587265 19 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000390 20 O 0.000883 -0.000019 -0.000389 -0.001633 0.000158 0.009461 21 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 22 H -0.001133 0.000022 0.000190 -0.001134 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C -0.032038 0.227050 -0.057771 0.002011 0.002830 2 C -0.001099 -0.045175 0.001075 0.002675 -0.000426 3 C -0.045177 -0.001098 0.001076 0.002675 -0.000426 4 C 0.227048 -0.032039 -0.057771 0.002013 0.002830 5 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 6 H -0.042461 0.002697 0.005694 -0.000608 0.000248 7 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 10 H -0.000051 0.000003 0.000001 0.000000 0.000000 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001634 0.000883 0.000601 -0.001133 0.000148 14 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 15 H 0.009463 -0.000389 -0.000480 0.000190 0.000119 16 C 0.000883 -0.001633 0.000601 -0.001134 0.000148 17 H -0.000019 0.000158 0.000015 0.000022 -0.000002 18 H -0.000390 0.009461 -0.000480 0.000190 0.000119 19 O 8.257478 -0.048509 0.264206 -0.053407 -0.033599 20 O -0.048509 8.257469 0.264210 -0.053405 -0.033600 21 C 0.264206 0.264210 4.641962 0.352789 0.373222 22 H -0.053407 -0.053405 0.352789 0.701782 -0.073481 23 H -0.033599 -0.033600 0.373222 -0.073481 0.617885 Mulliken charges: 1 1 C 0.126689 2 C -0.148796 3 C -0.148796 4 C 0.126687 5 H 0.141226 6 H 0.141225 7 C -0.118215 8 H 0.130735 9 C -0.118214 10 H 0.130735 11 H 0.129801 12 H 0.129801 13 C -0.280858 14 H 0.141595 15 H 0.150712 16 C -0.280860 17 H 0.141596 18 H 0.150710 19 O -0.507640 20 O -0.507637 21 C 0.206313 22 H 0.119481 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267914 2 C -0.018996 3 C -0.018995 4 C 0.267912 7 C 0.012519 9 C 0.012521 13 C 0.011449 16 C 0.011446 19 O -0.507640 20 O -0.507637 21 C 0.469506 Electronic spatial extent (au): = 1323.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0004 ZZZ= -2.8513 XYY= -8.7965 XXY= -0.0003 XXZ= 1.5951 XZZ= 5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6959 YYYY= -446.1379 ZZZZ= -383.2131 XXXY= -0.0012 XXXZ= 18.3471 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -7.7474 ZZZY= 0.0005 XXYY= -234.1626 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0002 YYXZ= 4.0966 ZZXY= 0.0003 N-N= 6.768651455800D+02 E-N=-2.518922502795D+03 KE= 4.960157399329D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C9H12O2|ZZY15|20-F eb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.4329718788,0.7776107404,-0.8237 65964|C,-0.7918451225,1.2957657382,-0.0253894478|C,-0.791998822,-1.295 661056,-0.0264170493|C,0.4328897087,-0.7770187948,-0.8243651395|H,0.40 5889855,1.1862328987,-1.8386242125|H,0.4058054796,-1.1848528097,-1.839 5407625|C,-2.0138013678,0.6701390782,-0.6654249783|H,-2.8194770967,1.2 763386067,-1.0712816454|C,-2.0138791463,-0.6693829171,-0.6659583308|H, -2.8196252837,-1.2751650692,-1.0722982084|H,-0.8162412715,-2.389223214 2,-0.0493902156|H,-0.8159574589,2.3893487209,-0.047499993|C,-0.6944218 54,-0.7778367548,1.4355861734|H,-1.5406325181,-1.169099756,2.009017343 7|H,0.2151638236,-1.1776080532,1.8955582898|C,-0.694327818,0.776773325 9,1.4362009316|H,-1.5404889745,1.1676860264,2.0099446259|H,0.215304849 8,1.1760715113,1.8964931306|O,1.6907768299,-1.1449211971,-0.2570520553 |O,1.6909235509,1.1449378542,-0.2562314723|C,2.2961868738,-0.000230343 9,0.3067828559|H,2.1767128127,-0.0006234313,1.4030390638|H,3.364439071 3,-0.0002021034,0.0573640599||Version=EM64W-G09RevD.01|State=1-A|HF=-5 00.58488|RMSD=8.136e-009|RMSF=5.779e-005|Dipole=-0.5490575,0.0000223,0 .0427165|Quadrupole=0.3168096,-1.3378199,1.0210103,-0.000742,1.6735484 ,-0.0008835|PG=C01 [X(C9H12O2)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:17:38 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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\EXO\PRODUCT_OP_631_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4329718788,0.7776107404,-0.823765964 C,0,-0.7918451225,1.2957657382,-0.0253894478 C,0,-0.791998822,-1.295661056,-0.0264170493 C,0,0.4328897087,-0.7770187948,-0.8243651395 H,0,0.405889855,1.1862328987,-1.8386242125 H,0,0.4058054796,-1.1848528097,-1.8395407625 C,0,-2.0138013678,0.6701390782,-0.6654249783 H,0,-2.8194770967,1.2763386067,-1.0712816454 C,0,-2.0138791463,-0.6693829171,-0.6659583308 H,0,-2.8196252837,-1.2751650692,-1.0722982084 H,0,-0.8162412715,-2.3892232142,-0.0493902156 H,0,-0.8159574589,2.3893487209,-0.047499993 C,0,-0.694421854,-0.7778367548,1.4355861734 H,0,-1.5406325181,-1.169099756,2.0090173437 H,0,0.2151638236,-1.1776080532,1.8955582898 C,0,-0.694327818,0.7767733259,1.4362009316 H,0,-1.5404889745,1.1676860264,2.0099446259 H,0,0.2153048498,1.1760715113,1.8964931306 O,0,1.6907768299,-1.1449211971,-0.2570520553 O,0,1.6909235509,1.1449378542,-0.2562314723 C,0,2.2961868738,-0.0002303439,0.3067828559 H,0,2.1767128127,-0.0006234313,1.4030390638 H,0,3.3644390713,-0.0002021034,0.0573640599 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5512 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4281 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0945 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.524 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4532 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 113.8959 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9024 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 104.9167 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 107.115 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 106.3531 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.9315 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.8425 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 112.7394 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 108.0651 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 110.7444 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 106.3536 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 109.9317 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 108.8419 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 112.7395 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 108.0651 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5241 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 111.9023 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 104.9168 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 109.454 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 113.8945 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 107.1154 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 121.6976 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 114.4097 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 123.8866 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 121.6976 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 123.8865 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 108.9787 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.0096 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9578 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9353 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.4024 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 108.9788 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.0099 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9353 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 111.4024 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9574 calculate D2E/DX2 analytically ! ! A43 A(4,19,21) 109.1084 calculate D2E/DX2 analytically ! ! A44 A(1,20,21) 109.1084 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4956 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0673 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4964 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0666 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -55.8755 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.213 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 60.3308 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 67.1483 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -55.1892 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -176.6454 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -172.9936 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 64.6689 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -56.7873 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0013 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 121.5632 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -122.6289 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -121.5596 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0023 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 115.8102 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 122.633 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -115.8051 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0028 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 108.314 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -11.442 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -130.5169 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -121.9062 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 58.9592 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -1.3628 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 179.5026 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 121.3665 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -57.7682 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -60.3082 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 178.1913 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 61.7869 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 54.794 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -66.7065 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 176.8891 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) 178.733 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 57.2324 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -59.172 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 55.8736 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -67.1505 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 172.9911 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.2117 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 55.1875 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -64.6708 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -60.3326 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 176.6432 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 56.7849 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -58.9591 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 121.9065 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -179.5031 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) 1.3624 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 57.7678 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -121.3666 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -178.1912 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -61.7865 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 60.3084 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 66.7063 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -176.889 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -54.7942 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -57.2327 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 59.1721 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) -178.7331 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 11.4374 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -108.3181 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 130.5123 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) 179.1131 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) -179.1129 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.3138 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.6507 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.3135 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0002 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0357 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.6506 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0357 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(4,19,21,20) -19.105 calculate D2E/DX2 analytically ! ! D78 D(4,19,21,22) 102.0619 calculate D2E/DX2 analytically ! ! D79 D(4,19,21,23) -137.6941 calculate D2E/DX2 analytically ! ! D80 D(1,20,21,19) 19.1069 calculate D2E/DX2 analytically ! ! D81 D(1,20,21,22) -102.0594 calculate D2E/DX2 analytically ! ! D82 D(1,20,21,23) 137.6964 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432972 0.777611 -0.823766 2 6 0 -0.791845 1.295766 -0.025389 3 6 0 -0.791999 -1.295661 -0.026417 4 6 0 0.432890 -0.777019 -0.824365 5 1 0 0.405890 1.186233 -1.838624 6 1 0 0.405805 -1.184853 -1.839541 7 6 0 -2.013801 0.670139 -0.665425 8 1 0 -2.819477 1.276339 -1.071282 9 6 0 -2.013879 -0.669383 -0.665958 10 1 0 -2.819625 -1.275165 -1.072298 11 1 0 -0.816241 -2.389223 -0.049390 12 1 0 -0.815957 2.389349 -0.047500 13 6 0 -0.694422 -0.777837 1.435586 14 1 0 -1.540633 -1.169100 2.009017 15 1 0 0.215164 -1.177608 1.895558 16 6 0 -0.694328 0.776773 1.436201 17 1 0 -1.540489 1.167686 2.009945 18 1 0 0.215305 1.176072 1.896493 19 8 0 1.690777 -1.144921 -0.257052 20 8 0 1.690924 1.144938 -0.256231 21 6 0 2.296187 -0.000230 0.306783 22 1 0 2.176713 -0.000623 1.403039 23 1 0 3.364439 -0.000202 0.057364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551150 0.000000 3 C 2.536686 2.591427 0.000000 4 C 1.554630 2.536685 1.551149 0.000000 5 H 1.094369 2.175865 3.298307 2.209934 0.000000 6 H 2.209932 3.298330 2.175875 1.094369 2.371086 7 C 2.454246 1.514672 2.401146 2.847073 2.738185 8 H 3.299760 2.281569 3.437673 3.854236 3.316614 9 C 2.847064 2.401147 1.514671 2.454253 3.267069 10 H 3.854224 3.437673 2.281569 3.299769 4.129126 11 H 3.491279 3.685148 1.094072 2.181769 4.180771 12 H 2.181768 1.094072 3.685148 3.491278 2.479622 13 C 2.965654 2.538458 1.554065 2.525512 3.973501 14 H 3.963516 3.282538 2.172433 3.475137 4.913338 15 H 3.356344 3.289633 2.173086 2.757872 4.423600 16 C 2.525521 1.554062 2.538459 2.965645 3.478881 17 H 3.475143 2.172431 3.282542 3.963510 4.312797 18 H 2.757890 2.173088 3.289636 3.356334 3.739990 19 O 2.366298 3.489131 2.498017 1.428102 3.096221 20 O 1.428099 2.498035 3.489161 2.366293 2.038868 21 C 2.314033 3.365395 3.365420 2.314038 3.095753 22 H 2.933418 3.540250 3.540299 2.933435 3.879797 23 H 3.158304 4.354432 4.354447 3.158302 3.708829 6 7 8 9 10 6 H 0.000000 7 C 3.267115 0.000000 8 H 4.129181 1.086881 0.000000 9 C 2.738225 1.339522 2.144553 0.000000 10 H 3.316658 2.144553 2.551504 1.086881 0.000000 11 H 2.479626 3.342656 4.300414 2.184569 2.510182 12 H 4.180793 2.184569 2.510182 3.342656 4.300414 13 C 3.478882 2.872568 3.875549 2.483791 3.324652 14 H 4.312803 3.280142 4.135681 2.762096 3.337900 15 H 3.739968 3.865371 4.902350 3.433408 4.245896 16 C 3.973507 2.483790 3.324649 2.872570 3.875553 17 H 4.913353 2.762097 3.337899 3.280149 4.135690 18 H 4.423596 3.433410 4.245897 3.865375 4.902355 19 O 2.038876 4.145493 5.183422 3.757368 4.585337 20 O 3.096178 3.757374 4.585334 4.145503 5.183427 21 C 3.095735 4.468846 5.449652 4.468854 5.449666 22 H 3.879798 4.721110 5.719686 4.721128 5.719715 23 H 3.708795 5.467838 6.414376 5.467843 6.414384 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499340 0.000000 14 H 2.500097 4.173365 1.094524 0.000000 15 H 2.512893 4.190688 1.094869 1.759479 0.000000 16 C 3.499340 2.194667 1.554610 2.197902 2.204040 17 H 4.173368 2.500097 2.197903 2.336786 2.931860 18 H 4.190689 2.512897 2.204041 2.931861 2.353680 19 O 2.806519 4.338052 2.947702 3.946855 2.610026 20 O 4.338082 2.806524 3.499883 4.574831 3.493177 21 C 3.939715 3.939676 3.289773 4.357183 2.870729 22 H 4.095453 4.095376 2.974649 3.943501 2.339988 23 H 4.816317 4.816292 4.356439 5.406940 3.831863 16 17 18 19 20 16 C 0.000000 17 H 1.094524 0.000000 18 H 1.094870 1.759475 0.000000 19 O 3.499820 4.574768 3.493105 0.000000 20 O 2.947761 3.946910 2.610104 2.289859 0.000000 21 C 3.289757 4.357163 2.870703 1.412356 1.412352 22 H 2.974613 3.943459 2.339921 2.073995 2.074001 23 H 4.356429 5.406926 3.831848 2.051922 2.051912 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096983 1.794864 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 0.428308 0.777338 -0.825149 2 6 0 -0.797428 1.295717 -0.028330 3 6 0 -0.797454 -1.295710 -0.028434 4 6 0 0.428302 -0.777292 -0.825194 5 1 0 0.402344 1.185597 -1.840183 6 1 0 0.402376 -1.185489 -1.840254 7 6 0 -2.018636 0.669802 -0.669512 8 1 0 -2.823886 1.275817 -1.076487 9 6 0 -2.018648 -0.669720 -0.669568 10 1 0 -2.823908 -1.275687 -1.076595 11 1 0 -0.821618 -2.389282 -0.051045 12 1 0 -0.821569 2.389291 -0.050858 13 6 0 -0.701541 -0.777360 1.433493 14 1 0 -1.548375 -1.168460 2.006114 15 1 0 0.207548 -1.176923 1.894626 16 6 0 -0.701524 0.777250 1.433553 17 1 0 -1.548346 1.168326 2.006209 18 1 0 0.207573 1.176757 1.894722 19 8 0 1.685571 -1.144930 -0.256341 20 8 0 1.685605 1.144929 -0.256336 21 6 0 2.290293 -0.000009 0.307764 22 1 0 2.169590 -0.000017 1.403886 23 1 0 3.358824 -0.000017 0.059543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115081 1.1809865 1.0821742 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8651455800 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\EXO\PRODUCT_OP_631_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.07D-13 6.12D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895961 0.347115 -0.048201 0.330848 0.375349 -0.036497 2 C 0.347115 5.070552 0.009581 -0.048202 -0.063394 0.003266 3 C -0.048201 0.009581 5.070546 0.347115 0.003266 -0.063393 4 C 0.330848 -0.048202 0.347115 4.895966 -0.036496 0.375349 5 H 0.375349 -0.063394 0.003266 -0.036496 0.615008 -0.006017 6 H -0.036497 0.003266 -0.063393 0.375349 -0.006017 0.615009 7 C -0.033693 0.345814 -0.051475 -0.017402 0.002431 0.001584 8 H 0.002220 -0.041981 0.005506 0.000008 0.000333 0.000010 9 C -0.017402 -0.051474 0.345818 -0.033692 0.001584 0.002431 10 H 0.000008 0.005506 -0.041981 0.002220 0.000010 0.000333 11 H 0.005516 -0.000011 0.370090 -0.036973 -0.000168 -0.004994 12 H -0.036974 0.370090 -0.000011 0.005517 -0.004994 -0.000168 13 C -0.024581 -0.039855 0.345633 -0.025786 0.000110 0.006121 14 H 0.000201 0.001613 -0.030500 0.004510 0.000008 -0.000159 15 H 0.002526 0.001503 -0.033509 -0.009895 -0.000040 0.000255 16 C -0.025785 0.345633 -0.039856 -0.024581 0.006121 0.000110 17 H 0.004510 -0.030500 0.001613 0.000201 -0.000159 0.000008 18 H -0.009894 -0.033510 0.001503 0.002526 0.000255 -0.000040 19 O -0.032038 -0.001099 -0.045177 0.227048 0.002697 -0.042461 20 O 0.227050 -0.045175 -0.001098 -0.032039 -0.042461 0.002697 21 C -0.057771 0.001075 0.001076 -0.057771 0.005694 0.005694 22 H 0.002011 0.002675 0.002675 0.002013 -0.000608 -0.000608 23 H 0.002830 -0.000426 -0.000426 0.002830 0.000248 0.000248 7 8 9 10 11 12 1 C -0.033693 0.002220 -0.017402 0.000008 0.005516 -0.036974 2 C 0.345814 -0.041981 -0.051474 0.005506 -0.000011 0.370090 3 C -0.051475 0.005506 0.345818 -0.041981 0.370090 -0.000011 4 C -0.017402 0.000008 -0.033692 0.002220 -0.036973 0.005517 5 H 0.002431 0.000333 0.001584 0.000010 -0.000168 -0.004994 6 H 0.001584 0.000010 0.002431 0.000333 -0.004994 -0.000168 7 C 4.978400 0.366283 0.654522 -0.047069 0.006776 -0.035311 8 H 0.366283 0.592959 -0.047069 -0.006582 -0.000131 -0.005881 9 C 0.654522 -0.047069 4.978393 0.366283 -0.035311 0.006776 10 H -0.047069 -0.006582 0.366283 0.592960 -0.005881 -0.000131 11 H 0.006776 -0.000131 -0.035311 -0.005881 0.610101 0.000000 12 H -0.035311 -0.005881 0.006776 -0.000131 0.000000 0.610101 13 C -0.033367 -0.000176 -0.025714 0.003483 -0.040577 0.005162 14 H 0.002125 -0.000003 -0.004798 0.000493 -0.002393 -0.000145 15 H 0.000880 0.000019 0.005132 -0.000181 -0.001200 -0.000134 16 C -0.025714 0.003483 -0.033367 -0.000176 0.005162 -0.040577 17 H -0.004798 0.000493 0.002125 -0.000003 -0.000145 -0.002393 18 H 0.005132 -0.000181 0.000880 0.000019 -0.000134 -0.001201 19 O 0.000846 0.000003 0.002474 -0.000051 0.000839 -0.000074 20 O 0.002474 -0.000051 0.000846 0.000003 -0.000074 0.000839 21 C -0.000127 0.000001 -0.000127 0.000001 -0.000360 -0.000360 22 H -0.000110 0.000000 -0.000110 0.000000 0.000073 0.000073 23 H 0.000015 0.000000 0.000015 0.000000 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.024581 0.000201 0.002526 -0.025785 0.004510 -0.009894 2 C -0.039855 0.001613 0.001503 0.345633 -0.030500 -0.033510 3 C 0.345633 -0.030500 -0.033509 -0.039856 0.001613 0.001503 4 C -0.025786 0.004510 -0.009895 -0.024581 0.000201 0.002526 5 H 0.000110 0.000008 -0.000040 0.006121 -0.000159 0.000255 6 H 0.006121 -0.000159 0.000255 0.000110 0.000008 -0.000040 7 C -0.033367 0.002125 0.000880 -0.025714 -0.004798 0.005132 8 H -0.000176 -0.000003 0.000019 0.003483 0.000493 -0.000181 9 C -0.025714 -0.004798 0.005132 -0.033367 0.002125 0.000880 10 H 0.003483 0.000493 -0.000181 -0.000176 -0.000003 0.000019 11 H -0.040577 -0.002393 -0.001200 0.005162 -0.000145 -0.000134 12 H 0.005162 -0.000145 -0.000134 -0.040577 -0.002393 -0.001201 13 C 5.086300 0.368588 0.362107 0.357692 -0.030335 -0.032809 14 H 0.368588 0.591211 -0.035696 -0.030335 -0.010652 0.004162 15 H 0.362107 -0.035696 0.587260 -0.032808 0.004162 -0.009996 16 C 0.357692 -0.030335 -0.032808 5.086299 0.368588 0.362107 17 H -0.030335 -0.010652 0.004162 0.368588 0.591210 -0.035696 18 H -0.032809 0.004162 -0.009996 0.362107 -0.035696 0.587265 19 O -0.001634 0.000158 0.009463 0.000883 -0.000019 -0.000390 20 O 0.000883 -0.000019 -0.000389 -0.001633 0.000158 0.009461 21 C 0.000601 0.000015 -0.000480 0.000601 0.000015 -0.000480 22 H -0.001133 0.000022 0.000190 -0.001134 0.000022 0.000190 23 H 0.000148 -0.000002 0.000119 0.000148 -0.000002 0.000119 19 20 21 22 23 1 C -0.032038 0.227050 -0.057771 0.002011 0.002830 2 C -0.001099 -0.045175 0.001075 0.002675 -0.000426 3 C -0.045177 -0.001098 0.001076 0.002675 -0.000426 4 C 0.227048 -0.032039 -0.057771 0.002013 0.002830 5 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 6 H -0.042461 0.002697 0.005694 -0.000608 0.000248 7 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 8 H 0.000003 -0.000051 0.000001 0.000000 0.000000 9 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 10 H -0.000051 0.000003 0.000001 0.000000 0.000000 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001634 0.000883 0.000601 -0.001133 0.000148 14 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 15 H 0.009463 -0.000389 -0.000480 0.000190 0.000119 16 C 0.000883 -0.001633 0.000601 -0.001134 0.000148 17 H -0.000019 0.000158 0.000015 0.000022 -0.000002 18 H -0.000390 0.009461 -0.000480 0.000190 0.000119 19 O 8.257478 -0.048509 0.264206 -0.053407 -0.033599 20 O -0.048509 8.257469 0.264210 -0.053405 -0.033600 21 C 0.264206 0.264210 4.641962 0.352789 0.373223 22 H -0.053407 -0.053405 0.352789 0.701782 -0.073481 23 H -0.033599 -0.033600 0.373223 -0.073481 0.617885 Mulliken charges: 1 1 C 0.126689 2 C -0.148797 3 C -0.148797 4 C 0.126687 5 H 0.141226 6 H 0.141225 7 C -0.118215 8 H 0.130735 9 C -0.118213 10 H 0.130735 11 H 0.129801 12 H 0.129801 13 C -0.280859 14 H 0.141595 15 H 0.150713 16 C -0.280860 17 H 0.141596 18 H 0.150710 19 O -0.507640 20 O -0.507637 21 C 0.206314 22 H 0.119481 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267915 2 C -0.018996 3 C -0.018996 4 C 0.267912 7 C 0.012520 9 C 0.012522 13 C 0.011449 16 C 0.011446 19 O -0.507640 20 O -0.507637 21 C 0.469506 APT charges: 1 1 C 0.439907 2 C 0.045595 3 C 0.045599 4 C 0.439900 5 H -0.066548 6 H -0.066551 7 C -0.029108 8 H 0.006839 9 C -0.029106 10 H 0.006839 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.039032 15 H -0.023014 16 C 0.072402 17 H -0.039032 18 H -0.023018 19 O -0.690644 20 O -0.690645 21 C 0.841400 22 H -0.105720 23 H -0.075981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373359 2 C -0.000647 3 C -0.000643 4 C 0.373349 7 C -0.022269 9 C -0.022267 13 C 0.010355 16 C 0.010352 19 O -0.690644 20 O -0.690645 21 C 0.659699 Electronic spatial extent (au): = 1323.8355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0227 YYY= 0.0004 ZZZ= -2.8513 XYY= -8.7965 XXY= -0.0003 XXZ= 1.5951 XZZ= 5.9706 YZZ= -0.0001 YYZ= -2.2180 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6960 YYYY= -446.1379 ZZZZ= -383.2131 XXXY= -0.0012 XXXZ= 18.3470 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= -7.7474 ZZZY= 0.0005 XXYY= -234.1626 XXZZ= -209.6009 YYZZ= -135.8001 XXYZ= 0.0002 YYXZ= 4.0966 ZZXY= 0.0003 N-N= 6.768651455800D+02 E-N=-2.518922502538D+03 KE= 4.960157395437D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.203 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 --- -9.1020 -1.7315 0.0002 0.0008 0.0009 6.7418 Low frequencies --- 109.3001 159.6081 236.6391 Diagonal vibrational polarizability: 12.0952122 3.4686687 9.7942557 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 -- 109.2983 159.6061 236.6384 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8246 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 2 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 5 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 8 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 9 6 0.02 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 10 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 11 1 0.12 0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 12 1 -0.12 0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 13 6 0.08 0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 15 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 16 6 -0.08 0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 17 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 18 1 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 19 8 0.06 -0.04 -0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 20 8 -0.06 -0.04 0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 21 6 0.00 -0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 22 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 23 1 0.00 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3979 349.9551 366.8608 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.07 -0.01 -0.03 0.05 0.18 0.05 2 6 0.00 0.01 0.01 0.03 0.00 -0.07 -0.09 0.03 0.04 3 6 0.00 0.01 -0.01 0.03 0.00 -0.07 0.09 0.03 -0.04 4 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 -0.05 0.18 -0.05 5 1 -0.02 0.02 0.02 0.11 0.00 -0.03 0.03 0.28 0.09 6 1 0.02 0.02 -0.02 0.11 0.00 -0.03 -0.03 0.28 -0.09 7 6 0.01 0.03 -0.03 -0.08 0.00 0.13 -0.03 -0.17 0.01 8 1 0.03 0.03 -0.04 -0.26 0.00 0.48 -0.08 -0.24 0.02 9 6 -0.01 0.03 0.03 -0.08 0.00 0.13 0.03 -0.17 -0.01 10 1 -0.03 0.03 0.04 -0.26 0.00 0.48 0.08 -0.24 -0.02 11 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 0.32 0.03 -0.02 12 1 0.01 0.01 0.02 0.04 0.00 -0.09 -0.32 0.03 0.02 13 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 -0.02 0.05 -0.02 14 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 -0.11 0.07 -0.15 15 1 0.36 0.17 -0.25 -0.18 0.01 0.08 -0.10 0.02 0.09 16 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 0.02 0.05 0.02 17 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 0.11 0.07 0.15 18 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 0.10 0.02 -0.09 19 8 -0.04 -0.02 0.05 0.07 0.00 0.00 -0.21 -0.03 0.08 20 8 0.04 -0.02 -0.05 0.07 0.00 0.00 0.21 -0.03 -0.08 21 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 -0.12 0.00 22 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 -0.04 0.00 23 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 -0.31 0.00 7 8 9 A A A Frequencies -- 397.2790 489.1151 584.4430 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9174 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 2 6 -0.10 0.04 0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 3 6 0.10 0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 0.02 4 6 0.09 -0.09 -0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 5 1 -0.18 -0.07 0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 6 1 0.18 -0.07 -0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 7 6 -0.14 0.02 0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 8 1 -0.26 -0.01 0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 9 6 0.14 0.02 -0.21 0.20 0.00 0.08 0.09 0.13 0.18 10 1 0.26 -0.01 -0.41 0.13 0.04 0.16 0.13 -0.04 0.35 11 1 0.02 0.04 0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 12 1 -0.02 0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 0.12 13 6 0.03 0.16 -0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 14 1 0.02 0.09 -0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 15 1 0.01 0.17 -0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 16 6 -0.03 0.16 0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 17 1 -0.02 0.09 0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 18 1 -0.01 0.17 0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 19 8 0.08 -0.09 0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 20 8 -0.08 -0.09 -0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1108 638.8542 717.0274 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 2 6 -0.02 0.03 -0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 3 6 0.02 0.03 0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 4 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 5 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 6 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 7 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 8 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 9 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 10 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 11 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 12 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 13 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 14 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 15 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 16 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 17 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 18 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 19 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 20 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 22 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9996 793.4597 797.3705 Red. masses -- 9.8954 5.1448 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 2 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 -0.12 0.17 0.00 0.02 0.20 0.15 0.03 -0.11 -0.18 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 6 1 -0.03 0.05 0.05 -0.01 0.16 0.18 0.17 -0.25 -0.13 7 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 8 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 9 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 10 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 11 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 12 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 13 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 14 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 15 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 16 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 17 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 18 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 19 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 20 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 21 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 22 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7669 835.2466 870.3133 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4247 4.5308 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.06 2 6 -0.02 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.02 0.10 3 6 -0.02 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.02 0.10 4 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.06 5 1 -0.01 0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 6 1 -0.01 -0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 7 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 8 1 0.07 -0.01 0.02 0.14 0.20 0.13 -0.07 0.01 0.19 9 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 10 1 0.07 0.01 0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 11 1 0.00 0.05 0.07 0.03 -0.11 -0.13 -0.19 0.02 0.38 12 1 0.00 -0.05 0.07 -0.03 -0.11 0.13 -0.19 -0.02 0.38 13 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 14 1 0.23 -0.28 0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 15 1 0.19 0.34 -0.34 0.01 0.16 0.32 -0.11 -0.03 0.05 16 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 17 1 0.23 0.28 0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 18 1 0.19 -0.34 -0.34 -0.01 0.16 -0.32 -0.11 0.03 0.05 19 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 20 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 23 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4189 962.5331 964.1259 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9606 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.02 0.01 0.01 -0.02 0.01 0.02 2 6 0.08 0.04 -0.02 0.13 0.11 0.05 0.03 -0.01 0.01 3 6 -0.08 0.04 0.02 0.13 -0.11 0.05 -0.03 -0.01 -0.01 4 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 0.02 0.01 -0.02 5 1 0.07 0.18 0.19 0.02 -0.02 -0.01 -0.04 0.05 0.03 6 1 -0.07 0.18 -0.19 0.02 0.02 -0.01 0.04 0.05 -0.03 7 6 -0.07 -0.02 -0.08 -0.14 0.04 -0.07 -0.09 0.00 0.07 8 1 -0.35 -0.22 0.19 -0.14 0.05 -0.10 0.20 -0.08 -0.62 9 6 0.07 -0.02 0.08 -0.14 -0.04 -0.07 0.09 0.00 -0.07 10 1 0.35 -0.22 -0.19 -0.14 -0.05 -0.10 -0.20 -0.08 0.62 11 1 -0.25 0.05 0.02 0.41 -0.12 0.24 -0.10 0.00 -0.05 12 1 0.25 0.05 -0.02 0.41 0.12 0.24 0.10 0.00 0.05 13 6 -0.05 -0.01 0.02 -0.01 0.08 -0.01 -0.04 0.01 0.02 14 1 0.04 0.00 0.17 0.09 -0.07 0.04 0.05 0.02 0.15 15 1 0.03 -0.06 -0.18 0.06 0.37 0.10 0.03 0.01 -0.12 16 6 0.05 -0.01 -0.02 -0.01 -0.08 -0.01 0.04 0.01 -0.02 17 1 -0.04 0.00 -0.17 0.09 0.07 0.04 -0.05 0.02 -0.15 18 1 -0.03 -0.06 0.18 0.06 -0.37 0.10 -0.03 0.01 0.12 19 8 -0.01 -0.07 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 23 1 0.00 0.26 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5905 999.4914 1025.1725 Red. masses -- 2.7318 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0458 16.5819 10.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 2 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 5 1 0.27 -0.01 0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 7 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 8 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 9 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 10 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 11 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 12 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 13 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 14 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 15 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 16 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 17 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 18 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 19 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 20 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 21 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8080 1052.1494 1066.6723 Red. masses -- 2.4747 2.1470 3.1893 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0645 1.0821 11.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 0.16 0.05 0.07 2 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 3 6 -0.08 -0.05 -0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 4 6 0.05 0.10 -0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 5 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 6 1 0.12 0.41 -0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 7 6 0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 8 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 9 6 0.04 0.01 0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 10 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 11 1 -0.04 -0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 12 1 -0.04 0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 13 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 14 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 15 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 16 6 0.01 -0.18 0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 17 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 18 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 19 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 0.05 0.07 20 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 0.05 -0.07 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.10 0.00 23 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.5897 1117.5027 1138.1709 Red. masses -- 2.8446 2.7902 2.1709 Frc consts -- 2.0007 2.0530 1.6569 IR Inten -- 24.3516 12.6028 130.2715 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 2 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 4 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 5 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 6 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 7 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 8 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.27 -0.08 9 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 10 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.27 -0.08 11 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 12 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 13 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 14 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.14 0.07 15 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 16 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 17 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.07 18 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 19 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 20 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 21 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.19 22 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0878 1169.3511 1191.2069 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5273 8.3628 111.0109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.03 2 6 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 3 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 4 6 -0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 -0.03 5 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 0.07 -0.18 -0.08 6 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 0.07 0.18 -0.08 7 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 8 1 0.22 0.43 0.14 0.16 0.30 0.08 0.05 0.10 0.04 9 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 10 1 0.22 -0.43 0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 11 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 12 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 0.01 0.09 13 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 -0.05 -0.04 0.01 0.34 0.25 -0.01 -0.04 -0.04 15 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.04 16 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.05 -0.04 0.01 -0.34 0.25 -0.01 0.04 -0.04 18 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.04 19 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 20 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 21 6 0.02 0.00 -0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 22 1 -0.29 0.00 -0.12 0.09 0.00 0.04 0.49 0.00 0.13 23 1 0.11 0.00 0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 34 35 36 A A A Frequencies -- 1208.3868 1219.2523 1268.6862 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3834 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 2 6 -0.01 -0.02 0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 3 6 -0.01 0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 4 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 5 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 -0.05 -0.15 -0.03 6 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 0.05 -0.15 0.03 7 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 8 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 9 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 10 1 -0.13 0.21 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 11 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 -0.01 -0.06 12 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 -0.01 0.06 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 1 0.01 -0.02 -0.05 0.01 0.01 0.01 -0.04 0.39 0.10 15 1 0.02 0.40 0.34 0.00 0.00 0.01 -0.04 -0.40 -0.13 16 6 0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 0.04 0.39 -0.10 18 1 0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 -0.40 0.13 19 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4490 1326.1220 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 2 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 3 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 4 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 5 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 6 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 7 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 8 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 9 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 10 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 11 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 12 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 13 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 14 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 15 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 16 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 17 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 18 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 19 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 20 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.2110 1348.1798 1372.8883 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 0.12 0.00 2 6 0.05 0.01 -0.01 -0.04 0.01 0.05 -0.09 -0.05 -0.01 3 6 -0.05 0.01 0.01 0.04 0.01 -0.05 -0.09 0.05 -0.01 4 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 -0.12 0.00 5 1 0.13 0.43 0.17 0.07 -0.14 -0.06 -0.06 -0.34 -0.19 6 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 -0.06 0.34 -0.19 7 6 0.02 0.04 0.01 0.03 0.02 0.01 0.02 0.01 0.01 8 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 0.03 0.03 0.03 9 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 0.02 -0.01 0.01 10 1 0.13 -0.22 0.07 0.07 -0.15 0.04 0.03 -0.03 0.03 11 1 0.34 0.00 -0.04 -0.14 0.00 0.35 0.47 0.04 0.00 12 1 -0.34 0.00 0.04 0.14 0.00 -0.35 0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 -0.05 -0.02 14 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 0.08 0.06 15 1 -0.01 0.15 0.12 0.00 0.18 0.17 0.01 0.19 0.20 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 0.05 -0.02 17 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 -0.08 0.06 18 1 0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 -0.19 0.20 19 8 0.02 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.01 20 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6292 1394.4737 1397.2944 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 2 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 3 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 4 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 5 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 6 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 7 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 8 1 0.00 -0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 9 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 10 1 0.00 0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 11 1 -0.03 0.03 0.21 0.12 0.00 0.19 0.08 0.01 -0.43 12 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 13 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 14 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 15 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 16 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 17 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 18 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 19 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 20 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 0.04 46 47 48 A A A Frequencies -- 1410.5437 1458.0967 1523.1323 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 2 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 3 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 5 1 -0.35 0.20 0.07 0.18 0.08 0.03 -0.01 0.00 0.00 6 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 7 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.20 0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 9 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 11 1 0.05 0.05 0.01 0.05 0.00 0.00 0.00 0.01 0.01 12 1 -0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 14 1 0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 15 1 0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 17 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 18 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 19 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9176 1590.5931 1688.6074 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9319 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 5 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 -0.03 0.00 6 1 -0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.03 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 11 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 12 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 13 6 0.00 -0.04 0.05 0.00 -0.01 0.01 0.00 -0.01 -0.01 14 1 -0.32 0.24 -0.27 -0.05 0.03 -0.04 0.04 0.00 0.05 15 1 0.29 0.26 -0.31 0.05 0.05 -0.04 -0.04 -0.01 0.06 16 6 0.00 0.04 0.05 0.00 0.01 0.01 0.00 0.01 -0.01 17 1 -0.32 -0.24 -0.27 -0.05 -0.03 -0.04 0.04 0.00 0.05 18 1 0.29 -0.26 -0.31 0.05 -0.05 -0.04 -0.04 0.01 0.06 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.11 0.00 0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3954 3066.3917 3068.2485 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0787 IR Inten -- 101.8222 16.5046 90.0625 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 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 6 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.40 -0.17 0.26 -0.02 -0.01 0.01 15 1 0.01 0.00 0.01 0.40 -0.16 0.19 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.40 -0.17 -0.26 -0.02 0.01 0.01 18 1 0.01 0.00 0.01 -0.40 -0.16 -0.19 0.00 0.00 0.00 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 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.4902 3076.0733 3087.0912 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7477 33.7037 75.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 2 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 5 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 6 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 14 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 15 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 16 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 17 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 18 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 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 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8742 3099.6167 3100.3866 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2331 0.1993 5.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 5 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 6 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 11 1 0.02 0.68 0.01 0.00 0.03 0.00 0.02 0.61 0.01 12 1 -0.02 0.68 -0.01 0.00 0.03 0.00 0.02 -0.61 0.01 13 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.05 0.02 -0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 15 1 -0.08 0.03 -0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 16 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.05 0.02 0.03 -0.37 0.17 0.26 0.09 -0.04 -0.06 18 1 0.08 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 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 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0304 3183.2207 3205.5113 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4642 8.3748 31.6062 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 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 8 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 9 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 10 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 -- 897.208021528.164101667.69928 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525834.0 (Joules/Mol) 125.67734 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.64 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.44 2217.03 2288.51 2429.53 4291.00 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848590D-77 -77.071302 -177.463231 Total V=0 0.112388D+16 15.050720 34.655563 Vib (Bot) 0.212658D-90 -90.672318 -208.780729 Vib (Bot) 1 0.187416D+01 0.272806 0.628160 Vib (Bot) 2 0.126681D+01 0.102710 0.236499 Vib (Bot) 3 0.829871D+00 -0.080989 -0.186485 Vib (Bot) 4 0.779300D+00 -0.108296 -0.249360 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497322D+00 -0.303362 -0.698517 Vib (Bot) 7 0.449535D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081008 Vib (Bot) 9 0.259569D+00 -0.585746 -1.348731 Vib (V=0) 0.281646D+02 1.449703 3.338066 Vib (V=0) 1 0.243971D+01 0.387338 0.891879 Vib (V=0) 2 0.186191D+01 0.269959 0.621603 Vib (V=0) 3 0.146886D+01 0.166980 0.384485 Vib (V=0) 4 0.142591D+01 0.154092 0.354810 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052029 0.000087880 -0.000020095 2 6 -0.000071261 -0.000032628 -0.000027257 3 6 -0.000071402 0.000033215 -0.000026517 4 6 0.000052945 -0.000088568 -0.000018727 5 1 0.000019684 -0.000014030 0.000027442 6 1 0.000019280 0.000013487 0.000027736 7 6 0.000069557 0.000046235 0.000038471 8 1 0.000000651 0.000008775 -0.000004566 9 6 0.000069461 -0.000046125 0.000038187 10 1 0.000000602 -0.000008759 -0.000004450 11 1 0.000000228 0.000013182 0.000003703 12 1 0.000000189 -0.000013221 0.000003851 13 6 -0.000002974 0.000059601 0.000021482 14 1 0.000010325 -0.000010906 0.000020353 15 1 -0.000043192 -0.000008821 -0.000009678 16 6 -0.000002528 -0.000059574 0.000022512 17 1 0.000010241 0.000010693 0.000020173 18 1 -0.000043254 0.000008673 -0.000010090 19 8 -0.000071639 -0.000088231 -0.000085102 20 8 -0.000072297 0.000090023 -0.000082833 21 6 0.000226666 -0.000000929 0.000207437 22 1 -0.000059570 0.000000438 -0.000115815 23 1 -0.000093740 -0.000000412 -0.000026217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226666 RMS 0.000057779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109466 RMS 0.000024740 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053220 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R2 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R3 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R4 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R5 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A2 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A3 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A4 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A5 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A6 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A7 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A8 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A9 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A12 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A13 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A14 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A15 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A16 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A18 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A21 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A22 1.91033 0.00001 0.00000 -0.00004 -0.00004 1.91030 A23 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A24 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A25 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A26 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A32 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A39 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A40 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A41 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A44 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A49 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -0.97521 0.00000 0.00000 -0.00013 -0.00013 -0.97534 D2 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D3 1.05297 -0.00001 0.00000 -0.00008 -0.00008 1.05290 D4 1.17196 -0.00001 0.00000 -0.00029 -0.00029 1.17167 D5 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D6 -3.08304 -0.00001 0.00000 -0.00023 -0.00023 -3.08327 D7 -3.01931 -0.00002 0.00000 -0.00028 -0.00028 -3.01958 D8 1.12869 -0.00001 0.00000 -0.00022 -0.00022 1.12847 D9 -0.99113 -0.00002 0.00000 -0.00022 -0.00022 -0.99134 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 2.12168 0.00000 0.00000 -0.00019 -0.00019 2.12149 D12 -2.14028 -0.00001 0.00000 -0.00044 -0.00044 -2.14072 D13 -2.12162 0.00000 0.00000 0.00012 0.00012 -2.12149 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 2.02127 -0.00001 0.00000 -0.00030 -0.00030 2.02097 D16 2.14035 0.00001 0.00000 0.00037 0.00037 2.14072 D17 -2.02118 0.00001 0.00000 0.00021 0.00021 -2.02097 D18 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D19 1.89044 -0.00001 0.00000 -0.00126 -0.00126 1.88918 D20 -0.19970 0.00000 0.00000 -0.00131 -0.00131 -0.20101 D21 -2.27795 0.00000 0.00000 -0.00117 -0.00117 -2.27912 D22 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D23 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D24 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D25 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D26 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D27 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D28 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D29 3.11002 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D30 1.07838 0.00001 0.00000 0.00023 0.00023 1.07862 D31 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D32 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D33 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D34 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D35 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D36 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D37 0.97518 0.00000 0.00000 0.00017 0.00017 0.97534 D38 -1.17200 0.00001 0.00000 0.00033 0.00033 -1.17167 D39 3.01926 0.00002 0.00000 0.00032 0.00032 3.01958 D40 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D41 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D42 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12847 D43 -1.05300 0.00001 0.00000 0.00011 0.00011 -1.05290 D44 3.08301 0.00001 0.00000 0.00027 0.00027 3.08327 D45 0.99108 0.00002 0.00000 0.00026 0.00026 0.99134 D46 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D47 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D48 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D49 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D50 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D51 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D52 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D53 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D54 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D55 1.16424 0.00000 0.00000 0.00013 0.00013 1.16438 D56 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D57 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D58 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D59 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D60 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D61 0.19962 0.00000 0.00000 0.00139 0.00139 0.20101 D62 -1.89051 0.00001 0.00000 0.00133 0.00133 -1.88918 D63 2.27787 0.00000 0.00000 0.00125 0.00125 2.27911 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D66 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D70 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D71 -2.09987 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D75 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33344 0.00000 0.00000 -0.00226 -0.00226 -0.33571 D78 1.78132 -0.00004 0.00000 -0.00270 -0.00270 1.77862 D79 -2.40321 0.00002 0.00000 -0.00183 -0.00183 -2.40504 D80 0.33348 0.00000 0.00000 0.00223 0.00223 0.33571 D81 -1.78127 0.00004 0.00000 0.00265 0.00265 -1.77862 D82 2.40326 -0.00002 0.00000 0.00179 0.00179 2.40504 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:27:44 2018.