Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7256. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- ENDO frozen transition state opt to min PM6 jjr115 -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67191 0.63206 1.62382 C -0.79441 1.264 0.25297 C -0.79433 -1.34083 0.25257 C -0.67135 -0.70931 1.62357 C 0.10238 0.82976 -1.70846 H 0.07938 1.28434 -2.71662 C 0.1025 -0.72904 -1.70864 H 0.07981 -1.18337 -2.71693 H -0.77741 -2.44694 0.29805 H -0.77746 2.3701 0.29877 C -2.11045 -0.81162 -0.38319 H -2.22617 -1.20348 -1.40742 H -2.97212 -1.19441 0.19198 C -2.11059 0.73499 -0.38286 H -2.22668 1.12739 -1.40681 H -2.97209 1.11737 0.19284 O 1.39747 1.20233 -1.18969 O 1.39747 -1.10162 -1.18953 C 2.00019 0.05035 -0.57043 H -0.59431 -1.34822 2.4886 H -0.59384 1.2707 2.48895 H 3.06328 0.05031 -0.8457 H 1.78115 0.0504 0.50654 Add virtual bond connecting atoms C5 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.24D+00. The following ModRedundant input section has been read: B 3 7 F B 2 5 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,21) 1.0782 estimate D2E/DX2 ! ! R4 R(2,5) 2.2 Frozen ! ! R5 R(2,10) 1.1072 estimate D2E/DX2 ! ! R6 R(2,14) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5145 estimate D2E/DX2 ! ! R8 R(3,7) 2.2416 Frozen ! ! R9 R(3,9) 1.1072 estimate D2E/DX2 ! ! R10 R(3,11) 1.5545 estimate D2E/DX2 ! ! R11 R(4,20) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.1061 estimate D2E/DX2 ! ! R13 R(5,7) 1.5588 estimate D2E/DX2 ! ! R14 R(5,17) 1.444 estimate D2E/DX2 ! ! R15 R(7,8) 1.1062 estimate D2E/DX2 ! ! R16 R(7,18) 1.444 estimate D2E/DX2 ! ! R17 R(11,12) 1.1027 estimate D2E/DX2 ! ! R18 R(11,13) 1.1045 estimate D2E/DX2 ! ! R19 R(11,14) 1.5466 estimate D2E/DX2 ! ! R20 R(14,15) 1.1027 estimate D2E/DX2 ! ! R21 R(14,16) 1.1045 estimate D2E/DX2 ! ! R22 R(17,19) 1.4401 estimate D2E/DX2 ! ! R23 R(18,19) 1.44 estimate D2E/DX2 ! ! R24 R(19,22) 1.0982 estimate D2E/DX2 ! ! R25 R(19,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6537 estimate D2E/DX2 ! ! A2 A(2,1,21) 119.0138 estimate D2E/DX2 ! ! A3 A(4,1,21) 126.3324 estimate D2E/DX2 ! ! A4 A(1,2,5) 133.7639 estimate D2E/DX2 ! ! A5 A(1,2,10) 112.221 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.261 estimate D2E/DX2 ! ! A7 A(5,2,10) 103.1693 estimate D2E/DX2 ! ! A8 A(5,2,14) 85.0261 estimate D2E/DX2 ! ! A9 A(10,2,14) 111.7066 estimate D2E/DX2 ! ! A10 A(4,3,7) 130.2204 estimate D2E/DX2 ! ! A11 A(4,3,9) 112.2206 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.2793 estimate D2E/DX2 ! ! A13 A(7,3,9) 107.6067 estimate D2E/DX2 ! ! A14 A(7,3,11) 83.569 estimate D2E/DX2 ! ! A15 A(9,3,11) 111.7064 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6537 estimate D2E/DX2 ! ! A17 A(1,4,20) 126.3332 estimate D2E/DX2 ! ! A18 A(3,4,20) 119.0131 estimate D2E/DX2 ! ! A19 A(2,5,6) 136.302 estimate D2E/DX2 ! ! A20 A(2,5,7) 101.3916 estimate D2E/DX2 ! ! A21 A(2,5,17) 89.6771 estimate D2E/DX2 ! ! A22 A(6,5,7) 114.2587 estimate D2E/DX2 ! ! A23 A(6,5,17) 103.8894 estimate D2E/DX2 ! ! A24 A(7,5,17) 104.9504 estimate D2E/DX2 ! ! A25 A(3,7,5) 105.8304 estimate D2E/DX2 ! ! A26 A(3,7,8) 132.6246 estimate D2E/DX2 ! ! A27 A(3,7,18) 88.5012 estimate D2E/DX2 ! ! A28 A(5,7,8) 114.2569 estimate D2E/DX2 ! ! A29 A(5,7,18) 104.9538 estimate D2E/DX2 ! ! A30 A(8,7,18) 103.893 estimate D2E/DX2 ! ! A31 A(3,11,12) 110.3491 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.2414 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.9029 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1808 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.8276 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2683 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8965 estimate D2E/DX2 ! ! A38 A(2,14,15) 110.3565 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.2335 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8341 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2669 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1827 estimate D2E/DX2 ! ! A43 A(5,17,19) 108.8723 estimate D2E/DX2 ! ! A44 A(7,18,19) 108.8748 estimate D2E/DX2 ! ! A45 A(17,19,18) 106.2531 estimate D2E/DX2 ! ! A46 A(17,19,22) 107.3017 estimate D2E/DX2 ! ! A47 A(17,19,23) 109.7513 estimate D2E/DX2 ! ! A48 A(18,19,22) 107.301 estimate D2E/DX2 ! ! A49 A(18,19,23) 109.7506 estimate D2E/DX2 ! ! A50 A(22,19,23) 116.0135 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -42.1993 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.257 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.6977 estimate D2E/DX2 ! ! D4 D(21,1,2,5) 137.7271 estimate D2E/DX2 ! ! D5 D(21,1,2,10) 0.6694 estimate D2E/DX2 ! ! D6 D(21,1,2,14) -122.3759 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0423 estimate D2E/DX2 ! ! D8 D(2,1,4,20) -179.9767 estimate D2E/DX2 ! ! D9 D(21,1,4,3) -179.9624 estimate D2E/DX2 ! ! D10 D(21,1,4,20) 0.1032 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -176.6281 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 38.5355 estimate D2E/DX2 ! ! D13 D(1,2,5,17) -66.6553 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -36.9965 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 178.1671 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 72.9762 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 74.1599 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -70.6765 estimate D2E/DX2 ! ! D19 D(14,2,5,17) -175.8674 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.765 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.2938 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.3283 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 79.6625 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -42.8663 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -159.2442 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.1273 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.344 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -57.034 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 38.6532 estimate D2E/DX2 ! ! D30 D(7,3,4,20) -141.4073 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.3127 estimate D2E/DX2 ! ! D32 D(9,3,4,20) -0.7478 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.6299 estimate D2E/DX2 ! ! D34 D(11,3,4,20) 122.3096 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -36.1412 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 176.5804 estimate D2E/DX2 ! ! D37 D(4,3,7,18) 68.9814 estimate D2E/DX2 ! ! D38 D(9,3,7,5) -178.1391 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 34.5826 estimate D2E/DX2 ! ! D40 D(9,3,7,18) -73.0165 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 71.0849 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -76.1934 estimate D2E/DX2 ! ! D43 D(11,3,7,18) 176.2076 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.2604 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.3636 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7404 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 47.0595 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 163.4355 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -75.4604 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.3654 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 57.0106 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.1146 estimate D2E/DX2 ! ! D53 D(2,5,7,3) 0.0041 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 154.1384 estimate D2E/DX2 ! ! D55 D(2,5,7,18) -92.7237 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -154.1209 estimate D2E/DX2 ! ! D57 D(6,5,7,8) 0.0134 estimate D2E/DX2 ! ! D58 D(6,5,7,18) 113.1513 estimate D2E/DX2 ! ! D59 D(17,5,7,3) 92.7467 estimate D2E/DX2 ! ! D60 D(17,5,7,8) -113.119 estimate D2E/DX2 ! ! D61 D(17,5,7,18) 0.0189 estimate D2E/DX2 ! ! D62 D(2,5,17,19) 86.7851 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -135.1943 estimate D2E/DX2 ! ! D64 D(7,5,17,19) -14.9233 estimate D2E/DX2 ! ! D65 D(3,7,18,19) -91.0964 estimate D2E/DX2 ! ! D66 D(5,7,18,19) 14.8931 estimate D2E/DX2 ! ! D67 D(8,7,18,19) 135.1652 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0083 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 122.2542 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.4621 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -122.2282 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0177 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.3014 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.4936 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.2605 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0232 estimate D2E/DX2 ! ! D77 D(5,17,19,18) 24.4776 estimate D2E/DX2 ! ! D78 D(5,17,19,22) 139.0136 estimate D2E/DX2 ! ! D79 D(5,17,19,23) -94.1214 estimate D2E/DX2 ! ! D80 D(7,18,19,17) -24.4645 estimate D2E/DX2 ! ! D81 D(7,18,19,22) -139.001 estimate D2E/DX2 ! ! D82 D(7,18,19,23) 94.135 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671913 0.632061 1.623822 2 6 0 -0.794406 1.263997 0.252968 3 6 0 -0.794328 -1.340834 0.252572 4 6 0 -0.671351 -0.709307 1.623572 5 6 0 0.102382 0.829762 -1.708463 6 1 0 0.079382 1.284343 -2.716620 7 6 0 0.102504 -0.729043 -1.708641 8 1 0 0.079810 -1.183372 -2.716935 9 1 0 -0.777413 -2.446941 0.298047 10 1 0 -0.777460 2.370099 0.298769 11 6 0 -2.110454 -0.811615 -0.383195 12 1 0 -2.226172 -1.203481 -1.407416 13 1 0 -2.972116 -1.194414 0.191980 14 6 0 -2.110586 0.734994 -0.382861 15 1 0 -2.226680 1.127393 -1.406815 16 1 0 -2.972092 1.117374 0.192835 17 8 0 1.397465 1.202334 -1.189690 18 8 0 1.397468 -1.101619 -1.189528 19 6 0 2.000186 0.050349 -0.570427 20 1 0 -0.594307 -1.348218 2.488595 21 1 0 -0.593845 1.270703 2.488952 22 1 0 3.063279 0.050311 -0.845704 23 1 0 1.781149 0.050403 0.506538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514460 0.000000 3 C 2.405749 2.604831 0.000000 4 C 1.341368 2.405749 1.514461 0.000000 5 C 3.426768 2.200000 3.059614 3.750981 0.000000 6 H 4.453016 3.095541 4.058451 4.834823 1.106143 7 C 3.682069 2.936761 2.241641 3.420948 1.558805 8 H 4.764772 3.946415 3.099497 4.430461 2.251718 9 H 3.353962 3.711251 1.107171 2.188067 3.941688 10 H 2.188077 1.107180 3.711259 3.353968 2.678757 11 C 2.860370 2.538671 1.554497 2.471558 3.057303 12 H 3.869540 3.300799 2.196498 3.442174 3.105942 13 H 3.267586 3.284802 2.183545 2.752872 4.142646 14 C 2.471265 1.554494 2.538774 2.860625 2.581362 15 H 3.442007 2.196577 3.301112 3.869853 2.367299 16 H 2.752104 2.183445 3.284663 3.267596 3.626299 17 O 3.538840 2.624760 3.654009 3.981057 1.444014 18 O 3.899092 3.532880 2.634549 3.513894 2.382598 19 C 3.506170 3.156052 3.228317 3.539466 2.346118 20 H 2.162258 3.444087 2.244964 1.078150 4.779568 21 H 1.078150 2.244971 3.444084 2.162251 4.277552 22 H 4.515379 4.190686 4.245307 4.541124 3.181007 23 H 2.757565 2.858425 2.938218 2.799943 2.886501 6 7 8 9 10 6 H 0.000000 7 C 2.251728 0.000000 8 H 2.467715 1.106159 0.000000 9 H 4.872864 2.784282 3.379579 0.000000 10 H 3.317471 3.795881 4.738833 4.817040 0.000000 11 C 3.825349 2.580854 3.222080 2.217066 3.516426 12 H 3.635776 2.395529 2.651942 2.560019 4.216670 13 H 4.890382 3.644478 4.216179 2.529189 4.187323 14 C 3.247180 2.966288 3.731737 3.516489 2.217073 15 H 2.656717 2.993752 3.517946 4.216965 2.559995 16 H 4.219514 4.059311 4.803571 4.187126 2.529220 17 O 2.018807 2.382530 3.124146 4.501185 2.882617 18 O 3.124448 1.444030 2.018880 2.958527 4.358688 19 C 3.133428 2.346099 3.133274 3.834810 3.721835 20 H 5.871840 4.299502 5.251586 2.457483 4.319116 21 H 5.248943 4.701454 5.794614 4.319102 2.457496 22 H 3.731863 3.180918 3.731564 4.721796 4.630606 23 H 3.848034 2.886590 3.848056 3.581402 3.459861 11 12 13 14 15 11 C 0.000000 12 H 1.102714 0.000000 13 H 1.104456 1.764818 0.000000 14 C 1.546609 2.195623 2.189815 0.000000 15 H 2.195691 2.330874 2.915923 1.102695 0.000000 16 H 2.189801 2.916088 2.311788 1.104460 1.764828 17 O 4.124551 4.355009 5.171717 3.629849 3.631417 18 O 3.611065 3.631614 4.583715 4.041077 4.260300 19 C 4.204212 4.487176 5.182132 4.171614 4.441392 20 H 3.291477 4.226445 3.309391 3.857996 4.895662 21 H 3.858158 4.895688 4.124204 3.291625 4.226546 22 H 5.265391 5.464962 6.249170 5.239456 5.427579 23 H 4.084027 4.614550 4.923621 4.050345 4.569849 16 17 18 19 20 16 H 0.000000 17 O 4.583844 0.000000 18 O 5.091946 2.303953 0.000000 19 C 5.142437 1.440079 1.439995 0.000000 20 H 4.123532 4.899210 4.190056 4.247941 0.000000 21 H 3.309339 4.183587 4.808789 4.192620 2.618921 22 H 6.216341 2.054366 2.054284 1.098155 5.143090 23 H 4.881612 2.085988 2.085906 1.099014 3.395215 21 22 23 21 H 0.000000 22 H 5.097435 0.000000 23 H 3.325612 1.863442 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 -1.426326 1.241959 -0.948230 2 6 0 -0.764077 -0.070956 -1.310542 3 6 0 -0.893474 0.411652 1.245919 4 6 0 -1.492494 1.490721 0.368208 5 6 0 1.020671 -1.128221 -0.577834 6 1 0 1.563755 -2.056020 -0.838222 7 6 0 0.943268 -0.839326 0.952010 8 1 0 1.441436 -1.598578 1.583637 9 1 0 -0.958629 0.663243 2.322154 10 1 0 -0.719251 -0.229186 -2.405440 11 6 0 -1.636292 -0.914283 0.919456 12 1 0 -1.204913 -1.747980 1.498111 13 1 0 -2.689792 -0.829750 1.240101 14 6 0 -1.559588 -1.200794 -0.598446 15 1 0 -1.089626 -2.179861 -0.789500 16 1 0 -2.575144 -1.257599 -1.028856 17 8 0 1.853289 -0.077175 -1.113769 18 8 0 1.738508 0.350075 1.147311 19 6 0 1.972482 0.969199 -0.131566 20 1 0 -1.922546 2.363570 0.832533 21 1 0 -1.791972 1.878607 -1.737780 22 1 0 3.016159 1.310595 -0.143074 23 1 0 1.211129 1.740050 -0.315852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7485750 1.0425059 1.0339983 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.695364656385 2.346962961060 -1.791894242750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.443897066473 -0.134086559697 -2.476565578602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.688422061711 0.777909592999 2.354444909829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.820405758918 2.817054389500 0.695812179692 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.928789466443 -2.132028779266 -1.091947812719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 2.955069250713 -3.885314982049 -1.584010738192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.782519074135 -1.586096336962 1.799037674132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.723919122949 -3.020874022271 2.992639878175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.811546778449 1.253348479437 4.388235738365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.359188286949 -0.433097930237 -4.545621908702 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.092143204328 -1.727745259677 1.737519979243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -2.276955534192 -3.303202553732 2.831019252105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -5.082971143828 -1.567999918614 2.343450438906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -2.947193942077 -2.269172193618 -1.130899801616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.059095609968 -4.119340061257 -1.491938062184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.866316183688 -2.376517914219 -1.944256581021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.502207943072 -0.145839552456 -2.104717717141 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 3.285303971580 0.661545511013 2.168104131090 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 3.727450778752 1.831521176438 -0.248623153468 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -3.633085979979 4.466500552914 1.573258462683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -3.386335676717 3.550053131119 -3.283929070707 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 5.699713654936 2.476665333463 -0.270370683173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.288702071321 3.288218272330 -0.596872960294 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.6528786402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143280144425 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.13340 -1.07215 -1.03515 -0.96182 -0.92929 Alpha occ. eigenvalues -- -0.91407 -0.83355 -0.78242 -0.76413 -0.75638 Alpha occ. eigenvalues -- -0.64254 -0.62630 -0.61403 -0.60686 -0.58426 Alpha occ. eigenvalues -- -0.55283 -0.52348 -0.51727 -0.50550 -0.49098 Alpha occ. eigenvalues -- -0.47885 -0.47552 -0.45558 -0.43942 -0.42973 Alpha occ. eigenvalues -- -0.41906 -0.40669 -0.39174 -0.30407 -0.29949 Alpha virt. eigenvalues -- -0.01132 -0.00904 0.05775 0.07129 0.09261 Alpha virt. eigenvalues -- 0.12755 0.13997 0.14156 0.14542 0.15691 Alpha virt. eigenvalues -- 0.15997 0.16968 0.17565 0.19363 0.19695 Alpha virt. eigenvalues -- 0.19873 0.20311 0.20614 0.20721 0.21117 Alpha virt. eigenvalues -- 0.21971 0.22331 0.22436 0.23016 0.23127 Alpha virt. eigenvalues -- 0.23342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13340 -1.07215 -1.03515 -0.96182 -0.92929 1 1 C 1S 0.05332 0.36996 -0.00739 0.38882 -0.19937 2 1PX 0.01188 0.01702 -0.00357 -0.00455 0.00435 3 1PY -0.01408 -0.07543 0.00456 0.06278 -0.04053 4 1PZ 0.01652 0.10956 0.00462 0.11622 -0.05484 5 2 C 1S 0.06755 0.31534 -0.03032 0.00221 -0.01827 6 1PX 0.01200 -0.09868 -0.01521 -0.01828 -0.03010 7 1PY -0.00048 0.01495 0.00475 0.17023 -0.07514 8 1PZ 0.02271 0.08705 0.00172 -0.00989 0.00557 9 3 C 1S 0.06196 0.31356 0.02729 0.01299 0.00892 10 1PX 0.01094 -0.08926 0.01495 -0.01655 -0.03456 11 1PY -0.00790 -0.01896 -0.00359 0.15899 -0.07592 12 1PZ -0.02078 -0.09586 0.00282 -0.05230 0.02344 13 4 C 1S 0.05208 0.36960 0.00604 0.39196 -0.18870 14 1PX 0.01245 0.02596 0.00313 0.00800 -0.00089 15 1PY -0.01853 -0.10965 -0.00213 0.01480 -0.02069 16 1PZ -0.01016 -0.07269 0.00598 -0.12814 0.07496 17 5 C 1S 0.24457 0.03037 -0.14273 -0.23806 -0.32591 18 1PX 0.09062 -0.06088 -0.09188 -0.00136 -0.07942 19 1PY 0.14052 -0.01599 -0.10013 0.01807 -0.00039 20 1PZ 0.03873 0.00944 0.09376 -0.04769 -0.04456 21 6 H 1S 0.07493 0.00879 -0.05582 -0.11326 -0.16242 22 7 C 1S 0.24310 0.03245 0.14225 -0.23676 -0.32045 23 1PX 0.09631 -0.05980 0.08557 -0.00695 -0.08603 24 1PY 0.11729 -0.01846 0.12961 0.03436 0.01447 25 1PZ -0.07848 -0.00709 0.05924 0.03743 0.03676 26 8 H 1S 0.07447 0.00995 0.05568 -0.11307 -0.15936 27 9 H 1S 0.02012 0.10311 0.01448 -0.00170 0.00688 28 10 H 1S 0.02322 0.10377 -0.01706 -0.00749 -0.00767 29 11 C 1S 0.05086 0.36521 0.00856 -0.30399 0.23637 30 1PX 0.01356 0.02657 0.00438 -0.01440 -0.02434 31 1PY 0.01088 0.06100 0.00434 0.06925 -0.03398 32 1PZ -0.01141 -0.07439 0.00563 0.04531 -0.03523 33 12 H 1S 0.02148 0.13488 0.00548 -0.16183 0.10091 34 13 H 1S 0.01726 0.14983 0.00311 -0.12236 0.11234 35 14 C 1S 0.05257 0.36647 -0.01090 -0.31184 0.21762 36 1PX 0.01369 0.02080 -0.00489 -0.01079 -0.03195 37 1PY 0.01486 0.08443 -0.00237 0.04732 -0.02117 38 1PZ 0.00684 0.04862 0.00647 -0.06393 0.05396 39 15 H 1S 0.02267 0.13571 -0.00639 -0.16666 0.09073 40 16 H 1S 0.01781 0.15030 -0.00424 -0.12580 0.10327 41 17 O 1S 0.49429 -0.10516 -0.63041 0.02300 -0.01390 42 1PX -0.07053 -0.00670 0.05959 0.05709 0.10740 43 1PY 0.01897 -0.01290 0.01092 0.13987 0.27092 44 1PZ 0.20650 -0.03338 -0.08378 0.01551 0.04107 45 18 O 1S 0.49091 -0.10079 0.63444 0.01971 -0.01894 46 1PX -0.04889 -0.01105 -0.05064 0.06010 0.11366 47 1PY -0.05838 -0.00060 -0.04143 0.12513 0.23667 48 1PZ -0.20459 0.03461 -0.08156 -0.05914 -0.12446 49 19 C 1S 0.37020 -0.06867 0.00223 0.22214 0.43816 50 1PX -0.06113 -0.00664 -0.01345 0.01411 0.04896 51 1PY -0.18436 0.03732 0.04945 0.02731 0.05571 52 1PZ 0.03106 -0.00652 0.26607 -0.00531 -0.01000 53 20 H 1S 0.01421 0.11427 0.00285 0.15965 -0.08016 54 21 H 1S 0.01478 0.11440 -0.00345 0.15809 -0.08573 55 22 H 1S 0.11349 -0.02732 0.00089 0.10764 0.22472 56 23 H 1S 0.12676 -0.00441 0.00063 0.11161 0.18877 6 7 8 9 10 O O O O O Eigenvalues -- -0.91407 -0.83355 -0.78242 -0.76413 -0.75638 1 1 C 1S 0.21324 0.00360 0.15847 -0.14499 0.27190 2 1PX 0.03486 -0.01539 0.00575 0.13203 0.01787 3 1PY -0.10613 -0.01533 -0.01919 -0.24417 -0.00939 4 1PZ -0.14533 -0.01195 -0.10476 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1PX 0.89553 19 1PY 0.88936 20 1PZ 0.96248 21 6 H 1S 0.84190 22 7 C 1S 1.22899 23 1PX 0.90298 24 1PY 0.83935 25 1PZ 0.99569 26 8 H 1S 0.84759 27 9 H 1S 0.87785 28 10 H 1S 0.87848 29 11 C 1S 1.09679 30 1PX 1.11345 31 1PY 1.05961 32 1PZ 1.01385 33 12 H 1S 0.86498 34 13 H 1S 0.86962 35 14 C 1S 1.09724 36 1PX 1.11270 37 1PY 1.07100 38 1PZ 1.00362 39 15 H 1S 0.86490 40 16 H 1S 0.86871 41 17 O 1S 1.85957 42 1PX 1.72950 43 1PY 1.38918 44 1PZ 1.49278 45 18 O 1S 1.85956 46 1PX 1.74262 47 1PY 1.47156 48 1PZ 1.39657 49 19 C 1S 1.12217 50 1PX 1.08041 51 1PY 0.88959 52 1PZ 0.69829 53 20 H 1S 0.85022 54 21 H 1S 0.84961 55 22 H 1S 0.86895 56 23 H 1S 0.87662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173877 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.026431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028493 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.973162 0.000000 6 H 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869618 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.284557 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.864896 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.868707 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.471019 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.470313 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.790457 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.850218 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849608 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.868951 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876617 Mulliken charges: 1 1 C -0.173877 2 C -0.026431 3 C -0.028493 4 C -0.171569 5 C 0.026838 6 H 0.158101 7 C 0.032998 8 H 0.152411 9 H 0.122151 10 H 0.121524 11 C -0.283707 12 H 0.135015 13 H 0.130382 14 C -0.284557 15 H 0.135104 16 H 0.131293 17 O -0.471019 18 O -0.470313 19 C 0.209543 20 H 0.149782 21 H 0.150392 22 H 0.131049 23 H 0.123383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023485 2 C 0.095093 3 C 0.093658 4 C -0.021788 5 C 0.184940 7 C 0.185409 11 C -0.018310 14 C -0.018160 17 O -0.471019 18 O -0.470313 19 C 0.463975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9396 Y= -0.7242 Z= 0.0774 Tot= 2.0718 N-N= 3.776528786402D+02 E-N=-6.800606945386D+02 KE=-3.706535097117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.133400 -0.995224 2 O -1.072147 -1.108775 3 O -1.035154 -0.855964 4 O -0.961815 -0.986029 5 O -0.929292 -0.914898 6 O -0.914070 -0.958883 7 O -0.833551 -0.794027 8 O -0.782418 -0.731297 9 O -0.764134 -0.794367 10 O -0.756379 -0.780246 11 O -0.642538 -0.620399 12 O -0.626300 -0.627195 13 O -0.614033 -0.674655 14 O -0.606861 -0.555282 15 O -0.584261 -0.596711 16 O -0.552832 -0.513263 17 O -0.523477 -0.476129 18 O -0.517271 -0.525821 19 O -0.505502 -0.491561 20 O -0.490979 -0.406160 21 O -0.478851 -0.480472 22 O -0.475524 -0.474550 23 O -0.455581 -0.471767 24 O -0.439415 -0.459563 25 O -0.429728 -0.326892 26 O -0.419060 -0.446923 27 O -0.406695 -0.413950 28 O -0.391744 -0.387231 29 O -0.304070 -0.320011 30 O -0.299493 -0.344430 31 V -0.011322 -0.330645 32 V -0.009042 -0.327475 33 V 0.057754 -0.283497 34 V 0.071286 -0.190117 35 V 0.092607 -0.158234 36 V 0.127547 -0.137666 37 V 0.139966 -0.221950 38 V 0.141561 -0.224453 39 V 0.145425 -0.215658 40 V 0.156910 -0.236380 41 V 0.159965 -0.205397 42 V 0.169681 -0.100392 43 V 0.175650 -0.221535 44 V 0.193629 -0.271990 45 V 0.196953 -0.273848 46 V 0.198729 -0.264695 47 V 0.203109 -0.245410 48 V 0.206140 -0.240634 49 V 0.207206 -0.248362 50 V 0.211167 -0.269780 51 V 0.219707 -0.249121 52 V 0.223314 -0.243682 53 V 0.224362 -0.255109 54 V 0.230160 -0.223662 55 V 0.231271 -0.265721 56 V 0.233419 -0.268058 Total kinetic energy from orbitals=-3.706535097117D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019556863 0.011988309 -0.043352347 2 6 -0.046894553 0.008544795 -0.021449838 3 6 -0.047088695 0.001236789 -0.017422880 4 6 0.017971046 -0.012876938 -0.043338585 5 6 0.036267257 -0.046502742 0.062051327 6 1 -0.020872663 0.008809683 0.021414188 7 6 0.039376418 0.036189007 0.054751572 8 1 -0.020188464 -0.008664940 0.020750500 9 1 0.013931136 0.011459133 -0.011187660 10 1 0.012080808 -0.010502788 -0.009141843 11 6 0.010737292 -0.000399346 0.005403294 12 1 -0.002013444 -0.000630587 0.000681863 13 1 -0.000600426 0.000298324 0.000402083 14 6 0.009966677 -0.000147790 0.005813311 15 1 -0.002493066 0.000480418 0.000707763 16 1 -0.000544262 -0.000303673 0.000440129 17 8 -0.011480979 -0.004973204 -0.011653138 18 8 -0.011725740 0.005982339 -0.011389528 19 6 0.002127206 -0.000106224 -0.001868995 20 1 0.001385934 -0.001354517 -0.000987614 21 1 0.001300100 0.001458760 -0.001180086 22 1 0.000079244 0.000066916 0.000553872 23 1 -0.000877689 -0.000051722 0.000002611 ------------------------------------------------------------------- Cartesian Forces: Max 0.062051327 RMS 0.019705827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058084260 RMS 0.011287901 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 --- 0.00349 0.00582 0.01187 0.01316 0.01439 Eigenvalues --- 0.01749 0.01850 0.01950 0.02292 0.02803 Eigenvalues --- 0.02822 0.03667 0.03792 0.04106 0.04827 Eigenvalues --- 0.05130 0.05804 0.06410 0.06656 0.07836 Eigenvalues --- 0.07842 0.07931 0.08068 0.08269 0.08475 Eigenvalues --- 0.10122 0.10159 0.10772 0.10938 0.11260 Eigenvalues --- 0.11401 0.11970 0.14061 0.16000 0.16000 Eigenvalues --- 0.16166 0.18319 0.19594 0.23320 0.25433 Eigenvalues --- 0.25805 0.27420 0.28050 0.30228 0.32900 Eigenvalues --- 0.32901 0.33010 0.33012 0.33194 0.33194 Eigenvalues --- 0.33384 0.33386 0.33791 0.33887 0.35594 Eigenvalues --- 0.35759 0.36219 0.36219 0.38996 0.39096 Eigenvalues --- 0.521001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45221041D-02 EMin= 3.48644400D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.04749947 RMS(Int)= 0.00235242 Iteration 2 RMS(Cart)= 0.00242936 RMS(Int)= 0.00123319 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00123318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123318 Iteration 1 RMS(Cart)= 0.00005070 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00001067 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001112 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.04085 0.00000 -0.07825 -0.07828 2.78363 R2 2.53482 0.00813 0.00000 0.01408 0.01392 2.54874 R3 2.03741 0.00001 0.00000 0.00002 0.00002 2.03743 R4 4.15740 -0.05808 0.00000 0.00000 0.00000 4.15740 R5 2.09227 -0.01069 0.00000 -0.02023 -0.02023 2.07203 R6 2.93757 -0.00888 0.00000 -0.01930 -0.01967 2.91790 R7 2.86192 -0.04109 0.00000 -0.07879 -0.07889 2.78302 R8 4.23609 -0.05681 0.00000 0.00000 0.00000 4.23609 R9 2.09225 -0.01169 0.00000 -0.02214 -0.02214 2.07011 R10 2.93757 -0.00937 0.00000 -0.02115 -0.02139 2.91618 R11 2.03741 0.00011 0.00000 0.00019 0.00019 2.03760 R12 2.09031 -0.01546 0.00000 -0.02920 -0.02920 2.06111 R13 2.94571 -0.03392 0.00000 -0.09092 -0.08943 2.85629 R14 2.72879 -0.01399 0.00000 -0.02415 -0.02397 2.70482 R15 2.09034 -0.01494 0.00000 -0.02821 -0.02821 2.06212 R16 2.72882 -0.01422 0.00000 -0.02464 -0.02457 2.70425 R17 2.08383 -0.00020 0.00000 -0.00037 -0.00037 2.08346 R18 2.08712 0.00057 0.00000 0.00108 0.00108 2.08820 R19 2.92267 0.00037 0.00000 0.00062 -0.00025 2.92242 R20 2.08379 -0.00022 0.00000 -0.00042 -0.00042 2.08337 R21 2.08713 0.00055 0.00000 0.00103 0.00103 2.08816 R22 2.72136 -0.00476 0.00000 -0.00360 -0.00393 2.71742 R23 2.72120 -0.00450 0.00000 -0.00351 -0.00391 2.71729 R24 2.07521 -0.00006 0.00000 -0.00011 -0.00011 2.07510 R25 2.07683 0.00018 0.00000 0.00033 0.00033 2.07716 A1 2.00109 0.00570 0.00000 0.02061 0.01908 2.02017 A2 2.07718 -0.00469 0.00000 -0.01640 -0.01571 2.06147 A3 2.20492 -0.00101 0.00000 -0.00419 -0.00349 2.20143 A4 2.33462 -0.02448 0.00000 -0.10302 -0.10555 2.22907 A5 1.95863 0.01149 0.00000 0.04352 0.03967 1.99830 A6 1.87206 -0.00289 0.00000 0.01265 0.01556 1.88762 A7 1.80064 0.00201 0.00000 -0.01044 -0.01234 1.78831 A8 1.48399 0.01527 0.00000 0.05744 0.05958 1.54357 A9 1.94965 0.00115 0.00000 0.02066 0.01978 1.96943 A10 2.27277 -0.02143 0.00000 -0.08921 -0.09241 2.18036 A11 1.95862 0.01195 0.00000 0.04464 0.04066 1.99928 A12 1.87238 -0.00330 0.00000 0.01244 0.01536 1.88774 A13 1.87809 -0.00080 0.00000 -0.02426 -0.02589 1.85220 A14 1.45855 0.01544 0.00000 0.05961 0.06176 1.52031 A15 1.94964 0.00065 0.00000 0.02057 0.02000 1.96964 A16 2.00108 0.00557 0.00000 0.02019 0.01859 2.01967 A17 2.20493 -0.00116 0.00000 -0.00470 -0.00395 2.20098 A18 2.07717 -0.00441 0.00000 -0.01551 -0.01478 2.06239 A19 2.37892 -0.02394 0.00000 -0.10648 -0.10587 2.27305 A20 1.76962 0.00989 0.00000 0.02588 0.02453 1.79415 A21 1.56516 0.00960 0.00000 0.05019 0.05071 1.61587 A22 1.99419 0.00744 0.00000 0.03796 0.03552 2.02971 A23 1.81321 -0.00193 0.00000 0.00666 0.00794 1.82115 A24 1.83173 0.00435 0.00000 0.01442 0.01383 1.84556 A25 1.84709 0.00585 0.00000 0.00985 0.00809 1.85518 A26 2.31474 -0.02114 0.00000 -0.09474 -0.09410 2.22064 A27 1.54464 0.00896 0.00000 0.05018 0.05094 1.59558 A28 1.99416 0.00914 0.00000 0.04228 0.03965 2.03381 A29 1.83179 0.00396 0.00000 0.01446 0.01426 1.84605 A30 1.81328 -0.00211 0.00000 0.00769 0.00886 1.82213 A31 1.92596 0.00030 0.00000 0.00106 0.00165 1.92761 A32 1.90662 -0.00080 0.00000 -0.00377 -0.00331 1.90331 A33 1.91817 0.00205 0.00000 0.01280 0.01108 1.92925 A34 1.85320 -0.00019 0.00000 -0.00323 -0.00352 1.84969 A35 1.93431 -0.00348 0.00000 -0.00541 -0.00498 1.92932 A36 1.92454 0.00208 0.00000 -0.00210 -0.00155 1.92299 A37 1.91806 0.00126 0.00000 0.01176 0.00991 1.92796 A38 1.92608 0.00108 0.00000 0.00286 0.00339 1.92948 A39 1.90648 -0.00087 0.00000 -0.00377 -0.00317 1.90332 A40 1.93442 -0.00378 0.00000 -0.00710 -0.00654 1.92788 A41 1.92452 0.00270 0.00000 -0.00061 -0.00011 1.92441 A42 1.85324 -0.00039 0.00000 -0.00372 -0.00403 1.84921 A43 1.90018 -0.00068 0.00000 -0.00618 -0.00558 1.89460 A44 1.90022 -0.00027 0.00000 -0.00562 -0.00520 1.89502 A45 1.85447 -0.00728 0.00000 -0.01327 -0.01369 1.84078 A46 1.87277 0.00257 0.00000 0.00780 0.00777 1.88054 A47 1.91552 0.00068 0.00000 -0.00282 -0.00264 1.91288 A48 1.87276 0.00251 0.00000 0.00797 0.00790 1.88066 A49 1.91551 0.00076 0.00000 -0.00289 -0.00267 1.91284 A50 2.02482 0.00005 0.00000 0.00204 0.00203 2.02684 D1 -0.73652 -0.01153 0.00000 -0.08695 -0.08603 -0.82255 D2 -3.12862 0.00285 0.00000 0.02289 0.02490 -3.10372 D3 1.00702 -0.00392 0.00000 -0.03944 -0.03968 0.96733 D4 2.40379 -0.00891 0.00000 -0.06954 -0.06928 2.33451 D5 0.01168 0.00547 0.00000 0.04030 0.04165 0.05334 D6 -2.13586 -0.00129 0.00000 -0.02203 -0.02293 -2.15879 D7 -0.00074 0.00060 0.00000 0.00121 0.00127 0.00053 D8 -3.14119 0.00304 0.00000 0.01931 0.01867 -3.12252 D9 -3.14094 -0.00225 0.00000 -0.01768 -0.01701 3.12524 D10 0.00180 0.00019 0.00000 0.00041 0.00039 0.00219 D11 -3.08274 0.00400 0.00000 0.01960 0.01944 -3.06330 D12 0.67257 0.00975 0.00000 0.07188 0.07017 0.74274 D13 -1.16336 0.00283 0.00000 0.04548 0.04237 -1.12098 D14 -0.64571 -0.00555 0.00000 -0.06354 -0.06059 -0.70630 D15 3.10960 0.00020 0.00000 -0.01126 -0.00986 3.09974 D16 1.27368 -0.00672 0.00000 -0.03766 -0.03766 1.23602 D17 1.29434 -0.00105 0.00000 -0.02981 -0.02741 1.26693 D18 -1.23354 0.00470 0.00000 0.02247 0.02332 -1.21022 D19 -3.06946 -0.00222 0.00000 -0.00393 -0.00448 -3.07394 D20 -0.95583 0.00625 0.00000 0.04175 0.04172 -0.91411 D21 -3.09436 0.00945 0.00000 0.04089 0.04097 -3.05339 D22 1.15765 0.00981 0.00000 0.04597 0.04577 1.20342 D23 1.39037 -0.01496 0.00000 -0.04535 -0.04555 1.34482 D24 -0.74816 -0.01176 0.00000 -0.04621 -0.04629 -0.79445 D25 -2.77934 -0.01140 0.00000 -0.04113 -0.04149 -2.82083 D26 -3.10891 -0.00686 0.00000 -0.03434 -0.03399 3.14028 D27 1.03575 -0.00366 0.00000 -0.03520 -0.03474 1.00101 D28 -0.99543 -0.00330 0.00000 -0.03012 -0.02994 -1.02537 D29 0.67462 0.01271 0.00000 0.09401 0.09314 0.76776 D30 -2.46802 0.01046 0.00000 0.07734 0.07720 -2.39082 D31 3.12960 -0.00299 0.00000 -0.02533 -0.02770 3.10190 D32 -0.01305 -0.00524 0.00000 -0.04200 -0.04364 -0.05669 D33 -1.00583 0.00316 0.00000 0.03748 0.03779 -0.96804 D34 2.13471 0.00092 0.00000 0.02082 0.02185 2.15656 D35 -0.63078 -0.01087 0.00000 -0.08235 -0.08028 -0.71107 D36 3.08191 -0.00383 0.00000 -0.01881 -0.01896 3.06295 D37 1.20395 -0.00390 0.00000 -0.05244 -0.04948 1.15447 D38 -3.10911 0.00008 0.00000 0.01114 0.00985 -3.09926 D39 0.60358 0.00712 0.00000 0.07469 0.07117 0.67475 D40 -1.27438 0.00706 0.00000 0.04106 0.04066 -1.23372 D41 1.24067 -0.00518 0.00000 -0.02813 -0.02835 1.21231 D42 -1.32983 0.00186 0.00000 0.03542 0.03297 -1.29686 D43 3.07540 0.00179 0.00000 0.00179 0.00245 3.07785 D44 3.09378 -0.00853 0.00000 -0.03860 -0.03883 3.05495 D45 -1.15826 -0.00906 0.00000 -0.04411 -0.04408 -1.20234 D46 0.95540 -0.00572 0.00000 -0.04108 -0.04115 0.91425 D47 0.82134 0.00961 0.00000 0.03536 0.03581 0.85716 D48 2.85249 0.00908 0.00000 0.02984 0.03056 2.88305 D49 -1.31703 0.01242 0.00000 0.03287 0.03349 -1.28354 D50 -1.03612 0.00457 0.00000 0.03872 0.03822 -0.99791 D51 0.99502 0.00404 0.00000 0.03320 0.03296 1.02798 D52 3.10869 0.00738 0.00000 0.03623 0.03589 -3.13861 D53 0.00007 -0.00066 0.00000 0.00013 0.00005 0.00013 D54 2.69022 -0.01740 0.00000 -0.09934 -0.10240 2.58782 D55 -1.61833 -0.01312 0.00000 -0.06096 -0.06194 -1.68027 D56 -2.68992 0.01708 0.00000 0.09847 0.10122 -2.58870 D57 0.00023 0.00034 0.00000 -0.00100 -0.00123 -0.00100 D58 1.97486 0.00462 0.00000 0.03739 0.03923 2.01410 D59 1.61874 0.01317 0.00000 0.06344 0.06446 1.68319 D60 -1.97430 -0.00358 0.00000 -0.03602 -0.03800 -2.01230 D61 0.00033 0.00071 0.00000 0.00236 0.00247 0.00280 D62 1.51469 0.01180 0.00000 0.04227 0.04200 1.55669 D63 -2.35959 -0.01070 0.00000 -0.05101 -0.04980 -2.40939 D64 -0.26046 -0.00128 0.00000 0.00111 0.00081 -0.25965 D65 -1.58993 -0.00856 0.00000 -0.02946 -0.02903 -1.61897 D66 0.25993 0.00012 0.00000 -0.00498 -0.00485 0.25508 D67 2.35908 0.01120 0.00000 0.05250 0.05119 2.41027 D68 0.00015 -0.00020 0.00000 0.00002 0.00012 0.00027 D69 2.13374 -0.00052 0.00000 0.00686 0.00673 2.14047 D70 -2.10246 -0.00165 0.00000 -0.00245 -0.00226 -2.10472 D71 -2.13328 0.00036 0.00000 -0.00638 -0.00615 -2.13943 D72 0.00031 0.00005 0.00000 0.00046 0.00046 0.00077 D73 2.04730 -0.00109 0.00000 -0.00885 -0.00852 2.03877 D74 2.10301 0.00144 0.00000 0.00222 0.00215 2.10516 D75 -2.04658 0.00112 0.00000 0.00905 0.00876 -2.03782 D76 0.00040 -0.00001 0.00000 -0.00026 -0.00023 0.00018 D77 0.42721 -0.00133 0.00000 -0.01022 -0.00979 0.41742 D78 2.42625 -0.00073 0.00000 -0.00379 -0.00374 2.42251 D79 -1.64273 0.00154 0.00000 0.00222 0.00237 -1.64036 D80 -0.42699 0.00171 0.00000 0.01174 0.01139 -0.41560 D81 -2.42602 0.00106 0.00000 0.00543 0.00543 -2.42059 D82 1.64297 -0.00122 0.00000 -0.00066 -0.00075 1.64221 Item Value Threshold Converged? Maximum Force 0.040592 0.000450 NO RMS Force 0.009271 0.000300 NO Maximum Displacement 0.154459 0.001800 NO RMS Displacement 0.049033 0.001200 NO Predicted change in Energy=-3.729092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649946 0.638446 1.545848 2 6 0 -0.851213 1.279207 0.234836 3 6 0 -0.845702 -1.348498 0.232215 4 6 0 -0.647476 -0.710287 1.544569 5 6 0 0.150137 0.801004 -1.664801 6 1 0 0.082102 1.286912 -2.638905 7 6 0 0.155121 -0.710462 -1.669420 8 1 0 0.089416 -1.195095 -2.644917 9 1 0 -0.801298 -2.442951 0.246982 10 1 0 -0.812307 2.374830 0.253573 11 6 0 -2.160216 -0.810115 -0.370766 12 1 0 -2.301306 -1.196461 -1.393692 13 1 0 -3.011746 -1.194125 0.219589 14 6 0 -2.164384 0.736357 -0.369400 15 1 0 -2.308416 1.122239 -1.392042 16 1 0 -3.017410 1.116187 0.221460 17 8 0 1.432009 1.192046 -1.162218 18 8 0 1.437704 -1.096714 -1.165797 19 6 0 2.051530 0.048195 -0.549324 20 1 0 -0.531386 -1.346296 2.407495 21 1 0 -0.534346 1.273582 2.409369 22 1 0 3.112888 0.051345 -0.830965 23 1 0 1.836752 0.045934 0.528673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473036 0.000000 3 C 2.389957 2.627712 0.000000 4 C 1.348735 2.390606 1.472711 0.000000 5 C 3.312827 2.200000 3.034917 3.635965 0.000000 6 H 4.297506 3.021510 4.006187 4.692818 1.090694 7 C 3.578496 2.932181 2.241640 3.312685 1.511481 8 H 4.633685 3.911513 3.029170 4.281336 2.224573 9 H 3.347382 3.722513 1.095453 2.170142 3.883733 10 H 2.170568 1.096473 3.723538 3.348400 2.661462 11 C 2.837719 2.538801 1.543175 2.442715 3.099671 12 H 3.838589 3.299061 2.187572 3.406596 3.173789 13 H 3.270378 3.284129 2.171575 2.753079 4.186761 14 C 2.443621 1.544088 2.539189 2.838497 2.653159 15 H 3.408193 2.189706 3.298831 3.839343 2.494408 16 H 2.754473 2.172363 3.284981 3.271576 3.700091 17 O 3.460438 2.678145 3.686024 3.907662 1.431328 18 O 3.836936 3.584120 2.689196 3.441422 2.346948 19 C 3.469311 3.249034 3.309911 3.499188 2.329444 20 H 2.166954 3.422865 2.197872 1.078251 4.653919 21 H 1.078161 2.197505 3.422315 2.167121 4.158210 22 H 4.489192 4.284586 4.331321 4.512602 3.167833 23 H 2.751251 2.971945 3.037743 2.788422 2.868123 6 7 8 9 10 6 H 0.000000 7 C 2.221427 0.000000 8 H 2.482025 1.091229 0.000000 9 H 4.797981 2.754787 3.273163 0.000000 10 H 3.217135 3.762026 4.686012 4.817797 0.000000 11 C 3.817063 2.656542 3.221928 2.212334 3.514332 12 H 3.660374 2.519177 2.698356 2.548641 4.205320 13 H 4.888602 3.719049 4.221683 2.538976 4.192389 14 C 3.240442 3.027117 3.740067 3.513677 2.213775 15 H 2.701178 3.082976 3.562209 4.203378 2.552523 16 H 4.221115 4.120318 4.817729 4.192763 2.539231 17 O 2.002961 2.346750 3.114385 4.492962 2.905235 18 O 3.112776 1.431030 2.003835 2.970089 4.373645 19 C 3.127205 2.329494 3.128445 3.870212 3.776167 20 H 5.725059 4.182919 5.092654 2.437892 4.308720 21 H 5.085789 4.587844 5.659439 4.308109 2.436692 22 H 3.739109 3.167293 3.739708 4.764907 4.688491 23 H 3.827841 2.869082 3.829492 3.637747 3.537930 11 12 13 14 15 11 C 0.000000 12 H 1.102518 0.000000 13 H 1.105027 1.762783 0.000000 14 C 1.546478 2.191735 2.188992 0.000000 15 H 2.190654 2.318711 2.908190 1.102474 0.000000 16 H 2.190012 2.910302 2.310319 1.105006 1.762413 17 O 4.187974 4.438039 5.229738 3.710830 3.748129 18 O 3.695841 3.747277 4.661158 4.119398 4.359857 19 C 4.302021 4.605357 5.269853 4.275497 4.568684 20 H 3.264860 4.195722 3.310933 3.836048 4.867030 21 H 3.835935 4.866881 4.125800 3.266067 4.197732 22 H 5.362791 5.584548 6.337665 5.341524 5.554472 23 H 4.185399 4.728906 5.014101 4.158402 4.693612 16 17 18 19 20 16 H 0.000000 17 O 4.660220 0.000000 18 O 5.164247 2.288770 0.000000 19 C 5.237258 1.437999 1.437928 0.000000 20 H 4.125879 4.800099 4.087545 4.166394 0.000000 21 H 3.313204 4.077920 4.721133 4.116090 2.619881 22 H 6.310470 2.058223 2.058250 1.098094 5.071662 23 H 4.980231 2.082427 2.082333 1.099187 3.328115 21 22 23 21 H 0.000000 22 H 5.029507 0.000000 23 H 3.265921 1.864716 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 -1.280395 0.101068 -1.586814 2 6 0 -0.803875 -1.053022 -0.805250 3 6 0 -0.911833 1.233347 0.485383 4 6 0 -1.336153 1.274533 -0.924275 5 6 0 0.960547 -1.155070 0.504866 6 1 0 1.386586 -1.999270 1.048400 7 6 0 0.901525 0.159256 1.248935 8 1 0 1.288151 0.159427 2.269377 9 1 0 -0.927400 2.203481 0.993926 10 1 0 -0.731108 -1.987978 -1.373417 11 6 0 -1.754734 0.163107 1.210293 12 1 0 -1.407392 0.037937 2.249154 13 1 0 -2.800502 0.513379 1.279307 14 6 0 -1.691925 -1.182801 0.451226 15 1 0 -1.313784 -1.980443 1.111700 16 1 0 -2.706095 -1.497224 0.145227 17 8 0 1.863024 -0.943693 -0.585801 18 8 0 1.770395 1.047462 0.539004 19 6 0 2.064840 0.471140 -0.745049 20 1 0 -1.673488 2.216167 -1.326960 21 1 0 -1.563274 -0.063018 -2.614182 22 1 0 3.131004 0.636224 -0.949625 23 1 0 1.361974 0.861813 -1.494426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7844793 1.0400055 1.0218211 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.1767259330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.907031 0.419981 0.015088 0.026139 Ang= 49.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100999675273 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0027 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 0.016380711 0.008745985 -0.025878011 2 6 -0.031977313 0.005089428 -0.032747436 3 6 -0.032532665 0.002870462 -0.028401492 4 6 0.015278719 -0.009233889 -0.025814397 5 6 0.019334548 -0.029675236 0.057851711 6 1 -0.020271694 0.010674261 0.014395330 7 6 0.022466588 0.021007779 0.051645610 8 1 -0.019585217 -0.010356029 0.014104335 9 1 0.011506891 0.005839083 -0.009952883 10 1 0.009937837 -0.005338072 -0.008264867 11 6 0.008196440 0.000076811 -0.000668996 12 1 -0.001033823 -0.000554132 -0.000100515 13 1 -0.000640867 0.000134645 0.000496643 14 6 0.007937229 -0.000361552 -0.000275419 15 1 -0.001176771 0.000624692 -0.000026348 16 1 -0.000540678 -0.000249602 0.000539805 17 8 -0.006646975 0.002076573 -0.006124044 18 8 -0.007061737 -0.001460504 -0.006267799 19 6 0.003707846 0.000045856 0.001164887 20 1 0.003591615 -0.000109649 0.001889284 21 1 0.003436956 0.000163662 0.001803804 22 1 -0.000188688 0.000039936 0.000271123 23 1 -0.000118950 -0.000050508 0.000359676 ------------------------------------------------------------------- Cartesian Forces: Max 0.057851711 RMS 0.015440786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058458643 RMS 0.009192790 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.23D-02 DEPred=-3.73D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 5.0454D-01 1.4192D+00 Trust test= 1.13D+00 RLast= 4.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10056376 RMS(Int)= 0.01007153 Iteration 2 RMS(Cart)= 0.00874721 RMS(Int)= 0.00738623 Iteration 3 RMS(Cart)= 0.00006057 RMS(Int)= 0.00738610 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00738610 Iteration 1 RMS(Cart)= 0.00033244 RMS(Int)= 0.00006351 Iteration 2 RMS(Cart)= 0.00003758 RMS(Int)= 0.00006870 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00007161 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00007248 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00007272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78363 -0.01933 -0.15656 0.00000 -0.15676 2.62687 R2 2.54874 0.00743 0.02784 0.00000 0.02679 2.57553 R3 2.03743 0.00191 0.00004 0.00000 0.00004 2.03747 R4 4.15740 -0.05846 0.00000 0.00000 0.00000 4.15740 R5 2.07203 -0.00512 -0.04047 0.00000 -0.04047 2.03157 R6 2.91790 -0.00474 -0.03933 0.00000 -0.04139 2.87651 R7 2.78302 -0.01964 -0.15779 0.00000 -0.15855 2.62447 R8 4.23609 -0.05717 0.00000 0.00000 0.00000 4.23609 R9 2.07011 -0.00550 -0.04429 0.00000 -0.04429 2.02582 R10 2.91618 -0.00450 -0.04279 0.00000 -0.04441 2.87177 R11 2.03760 0.00196 0.00038 0.00000 0.00038 2.03798 R12 2.06111 -0.00684 -0.05839 0.00000 -0.05839 2.00272 R13 2.85629 -0.01807 -0.17886 0.00000 -0.16998 2.68631 R14 2.70482 -0.00574 -0.04794 0.00000 -0.04683 2.65799 R15 2.06212 -0.00683 -0.05642 0.00000 -0.05642 2.00570 R16 2.70425 -0.00624 -0.04913 0.00000 -0.04865 2.65560 R17 2.08346 0.00042 -0.00074 0.00000 -0.00074 2.08272 R18 2.08820 0.00071 0.00216 0.00000 0.00216 2.09036 R19 2.92242 0.00245 -0.00049 0.00000 -0.00561 2.91681 R20 2.08337 0.00040 -0.00084 0.00000 -0.00084 2.08254 R21 2.08816 0.00062 0.00206 0.00000 0.00206 2.09022 R22 2.71742 0.00093 -0.00786 0.00000 -0.00975 2.70767 R23 2.71729 0.00125 -0.00781 0.00000 -0.01017 2.70712 R24 2.07510 -0.00025 -0.00023 0.00000 -0.00023 2.07487 R25 2.07716 0.00038 0.00066 0.00000 0.00066 2.07782 A1 2.02017 0.00292 0.03816 0.00000 0.02861 2.04878 A2 2.06147 -0.00018 -0.03142 0.00000 -0.02708 2.03439 A3 2.20143 -0.00276 -0.00698 0.00000 -0.00239 2.19904 A4 2.22907 -0.01998 -0.21110 0.00000 -0.22430 2.00477 A5 1.99830 0.00734 0.07935 0.00000 0.05298 2.05128 A6 1.88762 0.00302 0.03113 0.00000 0.04740 1.93503 A7 1.78831 0.00118 -0.02467 0.00000 -0.03465 1.75366 A8 1.54357 0.00828 0.11917 0.00000 0.12924 1.67280 A9 1.96943 0.00084 0.03956 0.00000 0.03459 2.00402 A10 2.18036 -0.01782 -0.18482 0.00000 -0.20212 1.97824 A11 1.99928 0.00778 0.08133 0.00000 0.05316 2.05245 A12 1.88774 0.00269 0.03072 0.00000 0.04734 1.93508 A13 1.85220 -0.00096 -0.05178 0.00000 -0.06036 1.79184 A14 1.52031 0.00843 0.12352 0.00000 0.13398 1.65429 A15 1.96964 0.00069 0.04000 0.00000 0.03684 2.00649 A16 2.01967 0.00279 0.03718 0.00000 0.02706 2.04673 A17 2.20098 -0.00281 -0.00791 0.00000 -0.00297 2.19801 A18 2.06239 0.00000 -0.02956 0.00000 -0.02490 2.03749 A19 2.27305 -0.02106 -0.21173 0.00000 -0.20726 2.06580 A20 1.79415 0.00809 0.04907 0.00000 0.04118 1.83533 A21 1.61587 0.00636 0.10142 0.00000 0.10209 1.71796 A22 2.02971 0.00663 0.07104 0.00000 0.05743 2.08714 A23 1.82115 0.00024 0.01588 0.00000 0.02259 1.84374 A24 1.84556 0.00323 0.02766 0.00000 0.02393 1.86949 A25 1.85518 0.00469 0.01617 0.00000 0.00599 1.86116 A26 2.22064 -0.01875 -0.18819 0.00000 -0.18348 2.03716 A27 1.59558 0.00610 0.10188 0.00000 0.10469 1.70027 A28 2.03381 0.00790 0.07930 0.00000 0.06340 2.09721 A29 1.84605 0.00325 0.02852 0.00000 0.02740 1.87345 A30 1.82213 -0.00012 0.01771 0.00000 0.02347 1.84560 A31 1.92761 0.00003 0.00330 0.00000 0.00679 1.93440 A32 1.90331 -0.00041 -0.00662 0.00000 -0.00384 1.89948 A33 1.92925 0.00126 0.02217 0.00000 0.01189 1.94114 A34 1.84969 -0.00003 -0.00704 0.00000 -0.00872 1.84097 A35 1.92932 -0.00226 -0.00997 0.00000 -0.00686 1.92246 A36 1.92299 0.00139 -0.00310 0.00000 -0.00024 1.92275 A37 1.92796 0.00079 0.01981 0.00000 0.00907 1.93704 A38 1.92948 0.00035 0.00678 0.00000 0.00985 1.93933 A39 1.90332 -0.00043 -0.00634 0.00000 -0.00284 1.90048 A40 1.92788 -0.00230 -0.01307 0.00000 -0.00931 1.91857 A41 1.92441 0.00170 -0.00023 0.00000 0.00226 1.92667 A42 1.84921 -0.00012 -0.00806 0.00000 -0.00981 1.83940 A43 1.89460 -0.00134 -0.01116 0.00000 -0.00752 1.88708 A44 1.89502 -0.00113 -0.01041 0.00000 -0.00794 1.88708 A45 1.84078 -0.00376 -0.02738 0.00000 -0.02975 1.81103 A46 1.88054 0.00152 0.01554 0.00000 0.01530 1.89583 A47 1.91288 0.00025 -0.00528 0.00000 -0.00426 1.90862 A48 1.88066 0.00145 0.01580 0.00000 0.01539 1.89605 A49 1.91284 0.00030 -0.00535 0.00000 -0.00416 1.90868 A50 2.02684 -0.00013 0.00405 0.00000 0.00398 2.03082 D1 -0.82255 -0.00970 -0.17207 0.00000 -0.16336 -0.98591 D2 -3.10372 0.00312 0.04980 0.00000 0.06048 -3.04325 D3 0.96733 -0.00596 -0.07937 0.00000 -0.08111 0.88622 D4 2.33451 -0.00792 -0.13856 0.00000 -0.13420 2.20031 D5 0.05334 0.00490 0.08330 0.00000 0.08963 0.14297 D6 -2.15879 -0.00418 -0.04586 0.00000 -0.05195 -2.21075 D7 0.00053 0.00043 0.00255 0.00000 0.00268 0.00321 D8 -3.12252 0.00202 0.03734 0.00000 0.03294 -3.08957 D9 3.12524 -0.00148 -0.03402 0.00000 -0.02977 3.09547 D10 0.00219 0.00011 0.00077 0.00000 0.00050 0.00268 D11 -3.06330 0.00452 0.03889 0.00000 0.03546 -3.02783 D12 0.74274 0.00863 0.14034 0.00000 0.12715 0.86989 D13 -1.12098 0.00277 0.08475 0.00000 0.06426 -1.05673 D14 -0.70630 -0.00342 -0.12117 0.00000 -0.10251 -0.80881 D15 3.09974 0.00070 -0.01971 0.00000 -0.01083 3.08892 D16 1.23602 -0.00517 -0.07531 0.00000 -0.07372 1.16230 D17 1.26693 -0.00059 -0.05481 0.00000 -0.04033 1.22660 D18 -1.21022 0.00353 0.04664 0.00000 0.05136 -1.15886 D19 -3.07394 -0.00234 -0.00896 0.00000 -0.01153 -3.08548 D20 -0.91411 0.00661 0.08343 0.00000 0.08304 -0.83107 D21 -3.05339 0.00874 0.08195 0.00000 0.08179 -2.97159 D22 1.20342 0.00894 0.09155 0.00000 0.08976 1.29318 D23 1.34482 -0.01090 -0.09109 0.00000 -0.09143 1.25339 D24 -0.79445 -0.00876 -0.09258 0.00000 -0.09268 -0.88713 D25 -2.82083 -0.00857 -0.08298 0.00000 -0.08471 -2.90554 D26 3.14028 -0.00604 -0.06799 0.00000 -0.06471 3.07557 D27 1.00101 -0.00390 -0.06947 0.00000 -0.06596 0.93505 D28 -1.02537 -0.00371 -0.05987 0.00000 -0.05799 -1.08336 D29 0.76776 0.01057 0.18627 0.00000 0.17751 0.94527 D30 -2.39082 0.00908 0.15440 0.00000 0.15026 -2.24057 D31 3.10190 -0.00340 -0.05540 0.00000 -0.06793 3.03397 D32 -0.05669 -0.00489 -0.08727 0.00000 -0.09518 -0.15187 D33 -0.96804 0.00556 0.07558 0.00000 0.07765 -0.89039 D34 2.15656 0.00407 0.04371 0.00000 0.05040 2.20696 D35 -0.71107 -0.00953 -0.16057 0.00000 -0.14472 -0.85579 D36 3.06295 -0.00436 -0.03792 0.00000 -0.03571 3.02723 D37 1.15447 -0.00368 -0.09896 0.00000 -0.07910 1.07537 D38 -3.09926 -0.00058 0.01970 0.00000 0.01141 -3.08785 D39 0.67475 0.00458 0.14235 0.00000 0.12042 0.79517 D40 -1.23372 0.00527 0.08131 0.00000 0.07703 -1.15669 D41 1.21231 -0.00371 -0.05670 0.00000 -0.05777 1.15455 D42 -1.29686 0.00146 0.06594 0.00000 0.05124 -1.24562 D43 3.07785 0.00215 0.00490 0.00000 0.00785 3.08570 D44 3.05495 -0.00826 -0.07765 0.00000 -0.07808 2.97687 D45 -1.20234 -0.00852 -0.08816 0.00000 -0.08703 -1.28937 D46 0.91425 -0.00627 -0.08230 0.00000 -0.08230 0.83195 D47 0.85716 0.00718 0.07162 0.00000 0.07375 0.93090 D48 2.88305 0.00692 0.06112 0.00000 0.06480 2.94785 D49 -1.28354 0.00917 0.06698 0.00000 0.06953 -1.21402 D50 -0.99791 0.00460 0.07643 0.00000 0.07250 -0.92540 D51 1.02798 0.00434 0.06593 0.00000 0.06355 1.09154 D52 -3.13861 0.00659 0.07179 0.00000 0.06828 -3.07032 D53 0.00013 -0.00042 0.00011 0.00000 -0.00006 0.00007 D54 2.58782 -0.01604 -0.20480 0.00000 -0.21831 2.36951 D55 -1.68027 -0.00961 -0.12387 0.00000 -0.12714 -1.80741 D56 -2.58870 0.01583 0.20244 0.00000 0.21458 -2.37412 D57 -0.00100 0.00022 -0.00246 0.00000 -0.00367 -0.00467 D58 2.01410 0.00665 0.07847 0.00000 0.08750 2.10159 D59 1.68319 0.00973 0.12891 0.00000 0.13247 1.81567 D60 -2.01230 -0.00588 -0.07599 0.00000 -0.08578 -2.09808 D61 0.00280 0.00055 0.00494 0.00000 0.00539 0.00819 D62 1.55669 0.01020 0.08400 0.00000 0.08254 1.63923 D63 -2.40939 -0.00988 -0.09960 0.00000 -0.09313 -2.50251 D64 -0.25965 -0.00056 0.00162 0.00000 0.00003 -0.25963 D65 -1.61897 -0.00748 -0.05807 0.00000 -0.05581 -1.67477 D66 0.25508 -0.00035 -0.00970 0.00000 -0.00882 0.24627 D67 2.41027 0.01029 0.10238 0.00000 0.09469 2.50496 D68 0.00027 -0.00011 0.00024 0.00000 0.00075 0.00102 D69 2.14047 -0.00069 0.01346 0.00000 0.01304 2.15351 D70 -2.10472 -0.00119 -0.00451 0.00000 -0.00313 -2.10785 D71 -2.13943 0.00055 -0.01230 0.00000 -0.01132 -2.15075 D72 0.00077 -0.00004 0.00093 0.00000 0.00097 0.00174 D73 2.03877 -0.00054 -0.01705 0.00000 -0.01520 2.02357 D74 2.10516 0.00110 0.00429 0.00000 0.00355 2.10871 D75 -2.03782 0.00052 0.01752 0.00000 0.01584 -2.02199 D76 0.00018 0.00002 -0.00046 0.00000 -0.00033 -0.00016 D77 0.41742 -0.00117 -0.01958 0.00000 -0.01710 0.40033 D78 2.42251 -0.00063 -0.00748 0.00000 -0.00719 2.41531 D79 -1.64036 0.00042 0.00475 0.00000 0.00560 -1.63476 D80 -0.41560 0.00147 0.02278 0.00000 0.02065 -0.39495 D81 -2.42059 0.00088 0.01086 0.00000 0.01082 -2.40978 D82 1.64221 -0.00016 -0.00150 0.00000 -0.00212 1.64010 Item Value Threshold Converged? Maximum Force 0.020948 0.000450 NO RMS Force 0.006470 0.000300 NO Maximum Displacement 0.365269 0.001800 NO RMS Displacement 0.106190 0.001200 NO Predicted change in Energy=-4.917056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601232 0.651279 1.370283 2 6 0 -0.964149 1.291166 0.190809 3 6 0 -0.949245 -1.347428 0.185024 4 6 0 -0.595467 -0.711619 1.367976 5 6 0 0.242347 0.746219 -1.566292 6 1 0 0.083751 1.276594 -2.470015 7 6 0 0.257852 -0.675161 -1.580174 8 1 0 0.107208 -1.201249 -2.489594 9 1 0 -0.849525 -2.414065 0.145472 10 1 0 -0.880557 2.362548 0.160701 11 6 0 -2.265435 -0.806125 -0.347934 12 1 0 -2.462497 -1.185169 -1.363894 13 1 0 -3.090845 -1.194910 0.277490 14 6 0 -2.276958 0.737339 -0.344778 15 1 0 -2.481698 1.113477 -1.360196 16 1 0 -3.106940 1.115248 0.281135 17 8 0 1.497769 1.169251 -1.093703 18 8 0 1.515808 -1.084964 -1.106432 19 6 0 2.150459 0.043685 -0.493601 20 1 0 -0.381729 -1.345084 2.214202 21 1 0 -0.390793 1.284414 2.217237 22 1 0 3.208253 0.053909 -0.787730 23 1 0 1.944128 0.035925 0.586374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390080 0.000000 3 C 2.349635 2.638643 0.000000 4 C 1.362913 2.352190 1.388808 0.000000 5 C 3.056814 2.200001 2.978315 3.381886 0.000000 6 H 3.950710 2.859771 3.873216 4.375443 1.059795 7 C 3.347038 2.914808 2.241640 3.069376 1.421532 8 H 4.339631 3.813725 2.879417 3.951498 2.159486 9 H 3.310309 3.707281 1.072018 2.111252 3.756290 10 H 2.114131 1.075059 3.710691 3.315010 2.618384 11 C 2.801047 2.526305 1.519674 2.396262 3.191103 12 H 3.783196 3.285481 2.171498 3.342628 3.329776 13 H 3.286454 3.272755 2.149014 2.765799 4.275241 14 C 2.399354 1.522184 2.527799 2.803644 2.799835 15 H 3.347431 2.177187 3.285144 3.785732 2.756407 16 H 2.771296 2.151897 3.275615 3.290314 3.842772 17 O 3.278006 2.779546 3.735866 3.738873 1.406548 18 O 3.691953 3.671378 2.795217 3.274075 2.277368 19 C 3.378615 3.424239 3.464663 3.402361 2.298937 20 H 2.178497 3.373893 2.107047 1.078453 4.365221 21 H 1.078182 2.105990 3.371699 2.178827 3.873707 22 H 4.418828 4.460637 4.493861 4.438624 3.143572 23 H 2.733502 3.192206 3.232082 2.760302 2.834527 6 7 8 9 10 6 H 0.000000 7 C 2.152086 0.000000 8 H 2.478031 1.061371 0.000000 9 H 4.618738 2.688480 3.054478 0.000000 10 H 3.004970 3.681615 4.549768 4.776738 0.000000 11 C 3.789409 2.811146 3.220600 2.198573 3.495294 12 H 3.710413 2.776182 2.805502 2.527854 4.172915 13 H 4.871876 3.864560 4.228988 2.554855 4.189811 14 C 3.221859 3.153827 3.747347 3.494175 2.201533 15 H 2.799970 3.279138 3.651839 4.168282 2.537116 16 H 4.216085 4.241681 4.834651 4.191704 2.554808 17 O 1.976159 2.275060 3.082440 4.459315 2.941754 18 O 3.080114 1.405284 1.977578 2.988072 4.385604 19 C 3.114091 2.297682 3.115883 3.930503 3.871988 20 H 5.388113 3.905784 4.731326 2.375121 4.267579 21 H 4.711219 4.322152 5.346100 4.263965 2.373095 22 H 3.753339 3.140760 3.753431 4.840178 4.790375 23 H 3.787053 2.836036 3.790311 3.741837 3.684184 11 12 13 14 15 11 C 0.000000 12 H 1.102126 0.000000 13 H 1.106170 1.757571 0.000000 14 C 1.543511 2.183818 2.187057 0.000000 15 H 2.180898 2.298729 2.895121 1.102031 0.000000 16 H 2.189871 2.900577 2.310217 1.106098 1.756389 17 O 4.315088 4.615193 5.340862 3.872467 3.988770 18 O 3.866636 3.987887 4.811298 4.276211 4.569201 19 C 4.499279 4.852510 5.440585 4.483897 4.832424 20 H 3.225425 4.142215 3.333574 3.804835 4.819826 21 H 3.803254 4.818226 4.147282 3.228131 4.147184 22 H 5.558267 5.833068 6.509445 5.545342 5.816007 23 H 4.393449 4.971213 5.192429 4.379109 4.953604 16 17 18 19 20 16 H 0.000000 17 O 4.805876 0.000000 18 O 5.304345 2.254322 0.000000 19 C 5.421136 1.432838 1.432547 0.000000 20 H 4.149309 4.560332 3.833396 3.958895 0.000000 21 H 3.339844 3.813431 4.505093 3.917399 2.629516 22 H 6.492347 2.064791 2.064696 1.097973 4.884337 23 H 5.174108 2.075168 2.074956 1.099535 3.156996 21 22 23 21 H 0.000000 22 H 4.847381 0.000000 23 H 3.109710 1.867216 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 -1.001277 -0.586290 -1.472407 2 6 0 -0.887579 -1.301964 -0.286149 3 6 0 -0.954590 1.330194 -0.113845 4 6 0 -1.037936 0.773215 -1.383339 5 6 0 0.859967 -0.781068 0.944605 6 1 0 1.059485 -1.363061 1.807532 7 6 0 0.834759 0.636710 1.044715 8 1 0 1.010529 1.108542 1.979053 9 1 0 -0.880913 2.397370 -0.043618 10 1 0 -0.765113 -2.367572 -0.358490 11 6 0 -1.967122 0.694115 0.824019 12 1 0 -1.790961 1.011568 1.864631 13 1 0 -2.975826 1.068897 0.567763 14 6 0 -1.930451 -0.845745 0.724459 15 1 0 -1.737877 -1.281867 1.718030 16 1 0 -2.919472 -1.235857 0.419331 17 8 0 1.868369 -1.112992 0.021930 18 8 0 1.818904 1.135621 0.174445 19 6 0 2.220758 0.073886 -0.699297 20 1 0 -1.168382 1.458118 -2.206110 21 1 0 -1.095220 -1.164794 -2.377384 22 1 0 3.312619 0.105356 -0.810614 23 1 0 1.633770 0.123953 -1.627692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8977932 1.0354586 0.9936800 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.0022147066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974012 0.220186 0.049019 0.020400 Ang= 26.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.554161693104E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 1.0015 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 0.016602204 0.005108989 0.020399496 2 6 -0.019810823 0.014614064 -0.048314319 3 6 -0.020261709 -0.010553316 -0.045044241 4 6 0.016687615 -0.004564140 0.020630211 5 6 -0.004019745 0.006379391 0.035117865 6 1 -0.021066219 0.018366884 0.000322860 7 6 -0.001513681 -0.011693821 0.031108413 8 1 -0.020365704 -0.017798246 0.000800834 9 1 0.007178897 -0.008075547 -0.009964968 10 1 0.006117661 0.007342243 -0.008723727 11 6 0.001600560 0.001806819 -0.013634237 12 1 -0.000307151 -0.000761698 -0.001768658 13 1 -0.000320999 -0.000303070 0.001096540 14 6 0.002538252 -0.001782194 -0.013164695 15 1 -0.000006114 0.001174252 -0.001623208 16 1 -0.000081213 0.000018118 0.001184535 17 8 0.004224990 0.020996873 0.005030065 18 8 0.003721282 -0.020761909 0.004093037 19 6 0.007604473 0.000482316 0.007111076 20 1 0.010462195 0.002390246 0.007058964 21 1 0.010252340 -0.002359562 0.007202883 22 1 -0.000620624 0.000036117 -0.000232126 23 1 0.001383513 -0.000062808 0.001313400 ------------------------------------------------------------------- Cartesian Forces: Max 0.048314319 RMS 0.013725574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044119621 RMS 0.008965354 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00554 0.01185 0.01303 0.01666 Eigenvalues --- 0.01844 0.01899 0.02529 0.02836 0.02930 Eigenvalues --- 0.03404 0.03550 0.03860 0.04053 0.04824 Eigenvalues --- 0.05019 0.05790 0.05849 0.06115 0.07273 Eigenvalues --- 0.07393 0.07927 0.08057 0.08094 0.08167 Eigenvalues --- 0.08807 0.09887 0.10278 0.10665 0.10800 Eigenvalues --- 0.11074 0.11731 0.13315 0.15358 0.15990 Eigenvalues --- 0.16143 0.18892 0.19864 0.23769 0.25522 Eigenvalues --- 0.25733 0.27412 0.28284 0.32477 0.32901 Eigenvalues --- 0.32946 0.33011 0.33189 0.33194 0.33372 Eigenvalues --- 0.33385 0.33788 0.33886 0.34655 0.35674 Eigenvalues --- 0.36132 0.36219 0.37639 0.38980 0.43534 Eigenvalues --- 0.521741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.73292932D-02 EMin= 3.47822829D-03 Quartic linear search produced a step of 0.27982. Iteration 1 RMS(Cart)= 0.07792437 RMS(Int)= 0.00578763 Iteration 2 RMS(Cart)= 0.00665887 RMS(Int)= 0.00396202 Iteration 3 RMS(Cart)= 0.00003104 RMS(Int)= 0.00396196 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00396196 Iteration 1 RMS(Cart)= 0.00011780 RMS(Int)= 0.00002440 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00002640 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00002750 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002783 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 0.03671 -0.04387 0.09173 0.04794 2.67481 R2 2.57553 0.01636 0.00750 0.03752 0.04488 2.62041 R3 2.03747 0.00627 0.00001 0.01499 0.01500 2.05247 R4 4.15740 -0.04412 0.00000 0.00000 0.00000 4.15740 R5 2.03157 0.00804 -0.01132 0.01681 0.00549 2.03706 R6 2.87651 0.00729 -0.01158 0.01295 0.00073 2.87724 R7 2.62447 0.03699 -0.04437 0.09259 0.04802 2.67249 R8 4.23609 -0.04318 0.00000 0.00000 0.00000 4.23609 R9 2.02582 0.00907 -0.01239 0.01911 0.00672 2.03254 R10 2.87177 0.00860 -0.01243 0.01642 0.00322 2.87498 R11 2.03798 0.00621 0.00011 0.01487 0.01498 2.05296 R12 2.00272 0.01207 -0.01634 0.02540 0.00906 2.01178 R13 2.68631 0.02566 -0.04756 0.05802 0.01406 2.70036 R14 2.65799 0.01197 -0.01310 0.02095 0.00845 2.66644 R15 2.00570 0.01103 -0.01579 0.02289 0.00711 2.01281 R16 2.65560 0.01122 -0.01361 0.01934 0.00610 2.66171 R17 2.08272 0.00195 -0.00021 0.00492 0.00472 2.08743 R18 2.09036 0.00097 0.00060 0.00271 0.00331 2.09367 R19 2.91681 0.01189 -0.00157 0.02036 0.01692 2.93374 R20 2.08254 0.00190 -0.00023 0.00479 0.00455 2.08709 R21 2.09022 0.00074 0.00058 0.00211 0.00269 2.09291 R22 2.70767 0.01599 -0.00273 0.03645 0.03257 2.74024 R23 2.70712 0.01672 -0.00285 0.03802 0.03381 2.74093 R24 2.07487 -0.00054 -0.00006 -0.00138 -0.00144 2.07342 R25 2.07782 0.00103 0.00018 0.00268 0.00287 2.08069 A1 2.04878 -0.00320 0.00801 0.00631 0.00848 2.05726 A2 2.03439 0.00965 -0.00758 0.03413 0.02930 2.06369 A3 2.19904 -0.00642 -0.00067 -0.03912 -0.03700 2.16204 A4 2.00477 -0.00871 -0.06276 -0.09578 -0.16183 1.84293 A5 2.05128 -0.00005 0.01483 0.03198 0.02890 2.08018 A6 1.93503 0.00929 0.01326 0.06182 0.07454 2.00956 A7 1.75366 0.00036 -0.00970 -0.02887 -0.04089 1.71277 A8 1.67280 -0.00585 0.03616 -0.01848 0.02408 1.69689 A9 2.00402 0.00183 0.00968 0.01877 0.02366 2.02768 A10 1.97824 -0.00805 -0.05656 -0.08975 -0.15129 1.82695 A11 2.05245 0.00026 0.01488 0.03437 0.02963 2.08207 A12 1.93508 0.00906 0.01325 0.06193 0.07501 2.01009 A13 1.79184 -0.00065 -0.01689 -0.03956 -0.05836 1.73349 A14 1.65429 -0.00569 0.03749 -0.01689 0.02748 1.68177 A15 2.00649 0.00195 0.01031 0.01884 0.02464 2.03112 A16 2.04673 -0.00314 0.00757 0.00664 0.00807 2.05480 A17 2.19801 -0.00636 -0.00083 -0.03898 -0.03685 2.16115 A18 2.03749 0.00952 -0.00697 0.03363 0.02955 2.06704 A19 2.06580 -0.01630 -0.05799 -0.13596 -0.18992 1.87588 A20 1.83533 0.00499 0.01152 0.01736 0.02521 1.86054 A21 1.71796 0.00081 0.02857 0.01158 0.04039 1.75835 A22 2.08714 0.00608 0.01607 0.06307 0.07080 2.15794 A23 1.84374 0.00359 0.00632 0.03847 0.04323 1.88697 A24 1.86949 0.00119 0.00670 0.00887 0.01377 1.88326 A25 1.86116 0.00334 0.00168 0.00605 0.00321 1.86437 A26 2.03716 -0.01523 -0.05134 -0.12811 -0.17493 1.86223 A27 1.70027 0.00115 0.02930 0.01381 0.04446 1.74473 A28 2.09721 0.00648 0.01774 0.06442 0.07168 2.16889 A29 1.87345 0.00119 0.00767 0.00767 0.01446 1.88791 A30 1.84560 0.00327 0.00657 0.03845 0.04353 1.88913 A31 1.93440 -0.00094 0.00190 -0.00415 -0.00065 1.93375 A32 1.89948 -0.00123 -0.00107 -0.00971 -0.00930 1.89018 A33 1.94114 0.00305 0.00333 0.02169 0.01991 1.96105 A34 1.84097 0.00065 -0.00244 0.00152 -0.00177 1.83919 A35 1.92246 -0.00123 -0.00192 -0.00307 -0.00278 1.91968 A36 1.92275 -0.00045 -0.00007 -0.00771 -0.00699 1.91576 A37 1.93704 0.00358 0.00254 0.02358 0.02118 1.95821 A38 1.93933 -0.00130 0.00276 -0.00661 -0.00251 1.93682 A39 1.90048 -0.00150 -0.00079 -0.01054 -0.00971 1.89077 A40 1.91857 -0.00117 -0.00261 -0.00187 -0.00217 1.91640 A41 1.92667 -0.00062 0.00063 -0.00837 -0.00710 1.91957 A42 1.83940 0.00082 -0.00275 0.00227 -0.00131 1.83808 A43 1.88708 -0.00473 -0.00210 -0.01819 -0.01856 1.86852 A44 1.88708 -0.00461 -0.00222 -0.01714 -0.01804 1.86904 A45 1.81103 0.00769 -0.00832 0.03193 0.02253 1.83356 A46 1.89583 -0.00165 0.00428 -0.00304 0.00125 1.89708 A47 1.90862 -0.00142 -0.00119 -0.00673 -0.00759 1.90103 A48 1.89605 -0.00160 0.00431 -0.00264 0.00162 1.89767 A49 1.90868 -0.00152 -0.00116 -0.00739 -0.00816 1.90051 A50 2.03082 -0.00050 0.00111 -0.00737 -0.00632 2.02450 D1 -0.98591 -0.00450 -0.04571 -0.06087 -0.10002 -1.08593 D2 -3.04325 0.00232 0.01692 0.03342 0.05643 -2.98682 D3 0.88622 -0.01081 -0.02270 -0.09828 -0.12258 0.76365 D4 2.20031 -0.00473 -0.03755 -0.08987 -0.12390 2.07641 D5 0.14297 0.00208 0.02508 0.00441 0.03254 0.17551 D6 -2.21075 -0.01105 -0.01454 -0.12729 -0.14646 -2.35721 D7 0.00321 0.00002 0.00075 -0.00096 -0.00033 0.00288 D8 -3.08957 -0.00077 0.00922 -0.03483 -0.02788 -3.11746 D9 3.09547 0.00075 -0.00833 0.03336 0.02699 3.12246 D10 0.00268 -0.00004 0.00014 -0.00051 -0.00055 0.00213 D11 -3.02783 0.00563 0.00992 0.03119 0.03950 -2.98833 D12 0.86989 0.00696 0.03558 0.04993 0.07883 0.94873 D13 -1.05673 0.00412 0.01798 0.03197 0.04153 -1.01520 D14 -0.80881 0.00075 -0.02869 -0.00560 -0.02480 -0.83361 D15 3.08892 0.00207 -0.00303 0.01314 0.01453 3.10345 D16 1.16230 -0.00077 -0.02063 -0.00482 -0.02278 1.13952 D17 1.22660 0.00121 -0.01128 0.00312 -0.00315 1.22345 D18 -1.15886 0.00254 0.01437 0.02186 0.03618 -1.12268 D19 -3.08548 -0.00030 -0.00323 0.00391 -0.00113 -3.08661 D20 -0.83107 0.00645 0.02324 0.08189 0.10719 -0.72388 D21 -2.97159 0.00634 0.02289 0.07232 0.09665 -2.87494 D22 1.29318 0.00697 0.02512 0.07954 0.10532 1.39850 D23 1.25339 -0.00312 -0.02558 -0.01404 -0.03952 1.21387 D24 -0.88713 -0.00323 -0.02593 -0.02361 -0.05005 -0.93718 D25 -2.90554 -0.00259 -0.02370 -0.01639 -0.04139 -2.94693 D26 3.07557 -0.00525 -0.01811 -0.05159 -0.06782 3.00776 D27 0.93505 -0.00536 -0.01846 -0.06116 -0.07835 0.85670 D28 -1.08336 -0.00473 -0.01623 -0.05394 -0.06969 -1.15304 D29 0.94527 0.00492 0.04967 0.06765 0.11058 1.05585 D30 -2.24057 0.00521 0.04204 0.09634 0.13474 -2.10582 D31 3.03397 -0.00260 -0.01901 -0.03570 -0.06154 2.97243 D32 -0.15187 -0.00230 -0.02663 -0.00700 -0.03738 -0.18925 D33 -0.89039 0.01090 0.02173 0.09984 0.12321 -0.76718 D34 2.20696 0.01120 0.01410 0.12854 0.14737 2.35433 D35 -0.85579 -0.00725 -0.04050 -0.05387 -0.08573 -0.94152 D36 3.02723 -0.00541 -0.00999 -0.02961 -0.03854 2.98870 D37 1.07537 -0.00471 -0.02213 -0.03902 -0.05211 1.02326 D38 -3.08785 -0.00211 0.00319 -0.01271 -0.01350 -3.10135 D39 0.79517 -0.00027 0.03369 0.01155 0.03370 0.82887 D40 -1.15669 0.00043 0.02155 0.00214 0.02013 -1.13657 D41 1.15455 -0.00235 -0.01616 -0.01922 -0.03423 1.12032 D42 -1.24562 -0.00050 0.01434 0.00504 0.01297 -1.23264 D43 3.08570 0.00020 0.00220 -0.00437 -0.00060 3.08510 D44 2.97687 -0.00660 -0.02185 -0.07450 -0.09788 2.87899 D45 -1.28937 -0.00706 -0.02435 -0.08067 -0.10576 -1.39514 D46 0.83195 -0.00650 -0.02303 -0.08290 -0.10807 0.72388 D47 0.93090 0.00238 0.02064 0.01501 0.03670 0.96761 D48 2.94785 0.00192 0.01813 0.00884 0.02882 2.97666 D49 -1.21402 0.00248 0.01945 0.00662 0.02651 -1.18750 D50 -0.92540 0.00558 0.02029 0.06393 0.08276 -0.84264 D51 1.09154 0.00512 0.01778 0.05776 0.07488 1.16642 D52 -3.07032 0.00568 0.01911 0.05554 0.07258 -2.99775 D53 0.00007 -0.00004 -0.00002 -0.00078 -0.00089 -0.00082 D54 2.36951 -0.01313 -0.06109 -0.12584 -0.19400 2.17551 D55 -1.80741 -0.00309 -0.03558 -0.02150 -0.05791 -1.86531 D56 -2.37412 0.01314 0.06004 0.12373 0.19005 -2.18406 D57 -0.00467 0.00005 -0.00103 -0.00133 -0.00306 -0.00774 D58 2.10159 0.01009 0.02448 0.10301 0.13303 2.23463 D59 1.81567 0.00320 0.03707 0.02187 0.05982 1.87549 D60 -2.09808 -0.00989 -0.02400 -0.10319 -0.13330 -2.23137 D61 0.00819 0.00015 0.00151 0.00115 0.00280 0.01099 D62 1.63923 0.00761 0.02310 0.04446 0.06627 1.70550 D63 -2.50251 -0.00865 -0.02606 -0.08615 -0.11050 -2.61302 D64 -0.25963 0.00162 0.00001 0.01906 0.01864 -0.24098 D65 -1.67477 -0.00620 -0.01562 -0.03444 -0.04835 -1.72312 D66 0.24627 -0.00186 -0.00247 -0.02074 -0.02292 0.22334 D67 2.50496 0.00885 0.02650 0.08696 0.11061 2.61557 D68 0.00102 -0.00007 0.00021 0.00014 0.00053 0.00155 D69 2.15351 -0.00009 0.00365 0.00661 0.01053 2.16404 D70 -2.10785 -0.00013 -0.00088 0.00340 0.00358 -2.10427 D71 -2.15075 -0.00012 -0.00317 -0.00744 -0.01065 -2.16140 D72 0.00174 -0.00014 0.00027 -0.00097 -0.00066 0.00109 D73 2.02357 -0.00018 -0.00425 -0.00418 -0.00761 2.01597 D74 2.10871 0.00008 0.00099 -0.00296 -0.00284 2.10587 D75 -2.02199 0.00006 0.00443 0.00351 0.00716 -2.01483 D76 -0.00016 0.00002 -0.00009 0.00030 0.00021 0.00005 D77 0.40033 -0.00091 -0.00478 -0.02471 -0.02905 0.37128 D78 2.41531 0.00032 -0.00201 -0.01339 -0.01538 2.39993 D79 -1.63476 -0.00248 0.00157 -0.02963 -0.02777 -1.66253 D80 -0.39495 0.00093 0.00578 0.02502 0.03049 -0.36445 D81 -2.40978 -0.00026 0.00303 0.01398 0.01707 -2.39271 D82 1.64010 0.00257 -0.00059 0.03041 0.02960 1.66970 Item Value Threshold Converged? Maximum Force 0.037586 0.000450 NO RMS Force 0.007511 0.000300 NO Maximum Displacement 0.414941 0.001800 NO RMS Displacement 0.080017 0.001200 NO Predicted change in Energy=-3.552645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526008 0.667601 1.313000 2 6 0 -1.045076 1.328188 0.173839 3 6 0 -1.025168 -1.378188 0.166927 4 6 0 -0.517379 -0.719032 1.310465 5 6 0 0.262095 0.742721 -1.496051 6 1 0 -0.004885 1.340145 -2.335787 7 6 0 0.284043 -0.685944 -1.515843 8 1 0 0.030592 -1.277957 -2.364247 9 1 0 -0.888979 -2.440506 0.067950 10 1 0 -0.931836 2.396808 0.088773 11 6 0 -2.323718 -0.808972 -0.384749 12 1 0 -2.514442 -1.185288 -1.405631 13 1 0 -3.161053 -1.192640 0.231014 14 6 0 -2.337077 0.743429 -0.380251 15 1 0 -2.535578 1.118840 -1.399785 16 1 0 -3.179401 1.112895 0.236666 17 8 0 1.513080 1.189193 -1.019940 18 8 0 1.539083 -1.112562 -1.039622 19 6 0 2.181741 0.040903 -0.439389 20 1 0 -0.162151 -1.323095 2.140611 21 1 0 -0.176835 1.273662 2.143919 22 1 0 3.235425 0.055859 -0.744991 23 1 0 1.994031 0.029223 0.645483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415449 0.000000 3 C 2.397477 2.706459 0.000000 4 C 1.386662 2.400311 1.414219 0.000000 5 C 2.918478 2.200000 2.986771 3.258962 0.000000 6 H 3.746669 2.716682 3.833261 4.218769 1.064589 7 C 3.238923 2.945898 2.241640 2.937923 1.428971 8 H 4.197278 3.793539 2.744360 3.757149 2.211447 9 H 3.367822 3.773412 1.075576 2.155319 3.728807 10 H 2.157217 1.077965 3.776959 3.372354 2.583243 11 C 2.879997 2.552333 1.521376 2.478851 3.213904 12 H 3.844219 3.312299 2.174416 3.403356 3.381502 13 H 3.402154 3.291687 2.144887 2.894569 4.294918 14 C 2.480488 1.522572 2.553776 2.882467 2.828552 15 H 3.406052 2.177548 3.312261 3.846603 2.824484 16 H 2.897806 2.146076 3.294098 3.405197 3.870819 17 O 3.142061 2.826410 3.800369 3.632475 1.411021 18 O 3.601167 3.756012 2.846348 3.147508 2.298064 19 C 3.285653 3.527817 3.558891 3.305258 2.300896 20 H 2.186367 3.417169 2.154823 1.086379 4.203913 21 H 1.086121 2.153609 3.414744 2.186652 3.704584 22 H 4.331042 4.559139 4.587018 4.348435 3.142699 23 H 2.683971 3.338552 3.365321 2.703565 2.845144 6 7 8 9 10 6 H 0.000000 7 C 2.204728 0.000000 8 H 2.618497 1.065131 0.000000 9 H 4.566497 2.638725 2.848282 0.000000 10 H 2.802546 3.681918 4.521888 4.837549 0.000000 11 C 3.715137 2.845159 3.111452 2.219305 3.526838 12 H 3.679793 2.844822 2.721164 2.527676 4.191575 13 H 4.792167 3.895759 4.114518 2.597322 4.227739 14 C 3.101501 3.194206 3.691626 3.526375 2.219988 15 H 2.707301 3.349773 3.641435 4.187419 2.533969 16 H 4.092274 4.278149 4.773361 4.230976 2.592654 17 O 2.014562 2.296212 3.176753 4.486436 2.943670 18 O 3.174847 1.408514 2.014331 2.980878 4.437836 19 C 3.172647 2.299634 3.173628 3.980465 3.940000 20 H 5.211114 3.738276 4.509205 2.464307 4.317422 21 H 4.483498 4.176880 5.184336 4.314144 2.460713 22 H 3.831401 3.139289 3.830406 4.889112 4.851934 23 H 3.821276 2.847253 3.823909 3.839902 3.804745 11 12 13 14 15 11 C 0.000000 12 H 1.104622 0.000000 13 H 1.107924 1.759763 0.000000 14 C 1.552466 2.191532 2.191106 0.000000 15 H 2.188982 2.304232 2.897182 1.104439 0.000000 16 H 2.193610 2.901888 2.305615 1.107520 1.758555 17 O 4.372317 4.691253 5.393101 3.928310 4.067046 18 O 3.929664 4.070666 4.869518 4.347883 4.659585 19 C 4.585241 4.948869 5.524175 4.573484 4.933295 20 H 3.363649 4.257710 3.557666 3.918618 4.912291 21 H 3.916712 4.910209 4.318264 3.364406 4.259751 22 H 5.637533 5.919279 6.589861 5.626594 5.904503 23 H 4.517400 5.099847 5.314096 4.507850 5.088000 16 17 18 19 20 16 H 0.000000 17 O 4.858422 0.000000 18 O 5.370816 2.301985 0.000000 19 C 5.508907 1.450074 1.450438 0.000000 20 H 4.320052 4.371163 3.612810 3.743089 0.000000 21 H 3.560740 3.587890 4.332824 3.708915 2.596800 22 H 6.575026 2.080027 2.080767 1.097208 4.666019 23 H 5.301497 2.085780 2.085720 1.101053 2.951828 21 22 23 21 H 0.000000 22 H 4.633827 0.000000 23 H 2.916607 1.864185 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 -0.794406 -0.641827 -1.486692 2 6 0 -0.944624 -1.344395 -0.267132 3 6 0 -0.994088 1.360304 -0.183046 4 6 0 -0.821544 0.743916 -1.444120 5 6 0 0.773738 -0.751782 0.972240 6 1 0 0.776556 -1.376151 1.834508 7 6 0 0.763240 0.676032 1.028781 8 1 0 0.750521 1.240401 1.932015 9 1 0 -0.862827 2.424197 -0.094915 10 1 0 -0.783827 -2.410181 -0.251217 11 6 0 -2.062437 0.735542 0.701763 12 1 0 -1.959651 1.082731 1.745354 13 1 0 -3.051722 1.104069 0.365611 14 6 0 -2.036075 -0.815952 0.653579 15 1 0 -1.921534 -1.220111 1.675010 16 1 0 -3.010845 -1.200090 0.294605 17 8 0 1.844876 -1.145146 0.142235 18 8 0 1.815478 1.155187 0.224345 19 6 0 2.287016 0.037547 -0.570831 20 1 0 -0.737315 1.377692 -2.322445 21 1 0 -0.684666 -1.217379 -2.401217 22 1 0 3.384073 0.051546 -0.582551 23 1 0 1.793480 0.066641 -1.554647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8809874 1.0364091 0.9792251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.6818654070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999266 0.016371 0.034388 0.004110 Ang= 4.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204549920041E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0005 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 -0.003313449 0.002246500 -0.004615317 2 6 -0.000049117 -0.011092306 -0.015497271 3 6 -0.001487131 0.013291388 -0.012909876 4 6 -0.003020288 -0.001869685 -0.005304489 5 6 -0.003755878 -0.006662136 0.021342718 6 1 -0.014002682 0.010162010 0.003655460 7 6 -0.002667365 0.004080047 0.019800454 8 1 -0.013767446 -0.009980247 0.003979554 9 1 0.002786798 -0.003617679 -0.004666762 10 1 0.002247724 0.003135791 -0.003858044 11 6 0.008662227 0.003800653 -0.005507678 12 1 0.000579208 -0.000031073 -0.000304531 13 1 0.000507691 0.000287792 0.000887090 14 6 0.009096874 -0.003909538 -0.005527114 15 1 0.000724294 0.000385335 -0.000305471 16 1 0.000493556 -0.000525031 0.001029242 17 8 0.000663276 0.003048636 0.005556660 18 8 0.000551563 -0.003126552 0.005076580 19 6 0.001510742 0.000411122 0.001802023 20 1 0.007533061 0.003589702 -0.001550285 21 1 0.007389876 -0.003543780 -0.001315337 22 1 -0.001770775 -0.000011212 -0.001229742 23 1 0.001087242 -0.000069735 -0.000537861 ------------------------------------------------------------------- Cartesian Forces: Max 0.021342718 RMS 0.006469843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034276472 RMS 0.004818236 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.50D-02 DEPred=-3.55D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-01 DXNew= 8.4853D-01 2.3194D+00 Trust test= 9.84D-01 RLast= 7.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00542 0.01107 0.01278 0.01682 Eigenvalues --- 0.01761 0.01844 0.02426 0.02876 0.03145 Eigenvalues --- 0.03198 0.03430 0.03653 0.03763 0.04816 Eigenvalues --- 0.04956 0.05551 0.06334 0.06394 0.07178 Eigenvalues --- 0.07452 0.07945 0.08253 0.08283 0.08324 Eigenvalues --- 0.08972 0.09968 0.10210 0.10561 0.11197 Eigenvalues --- 0.11246 0.12032 0.12513 0.15586 0.15917 Eigenvalues --- 0.16000 0.19391 0.20058 0.23740 0.25611 Eigenvalues --- 0.25735 0.27459 0.28466 0.32577 0.32901 Eigenvalues --- 0.32941 0.33011 0.33189 0.33194 0.33373 Eigenvalues --- 0.33385 0.33782 0.33882 0.34689 0.35901 Eigenvalues --- 0.36131 0.36219 0.38398 0.39041 0.45787 Eigenvalues --- 0.546481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28450665D-02 EMin= 3.41288845D-03 Quartic linear search produced a step of 0.93063. Iteration 1 RMS(Cart)= 0.10542070 RMS(Int)= 0.01832778 Iteration 2 RMS(Cart)= 0.01950806 RMS(Int)= 0.00709543 Iteration 3 RMS(Cart)= 0.00035599 RMS(Int)= 0.00708526 Iteration 4 RMS(Cart)= 0.00000196 RMS(Int)= 0.00708526 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00708526 Iteration 1 RMS(Cart)= 0.00008711 RMS(Int)= 0.00003060 Iteration 2 RMS(Cart)= 0.00002037 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00003508 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00003557 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67481 -0.00431 0.04461 -0.10717 -0.06167 2.61314 R2 2.62041 -0.00323 0.04177 -0.02244 0.02053 2.64094 R3 2.05247 -0.00061 0.01396 -0.01130 0.00266 2.05514 R4 4.15740 -0.03428 0.00000 0.00000 0.00000 4.15740 R5 2.03706 0.00365 0.00511 -0.00097 0.00414 2.04119 R6 2.87724 -0.00680 0.00068 -0.05626 -0.05548 2.82177 R7 2.67249 -0.00449 0.04469 -0.10845 -0.06350 2.60899 R8 4.23609 -0.03378 0.00000 0.00000 0.00000 4.23609 R9 2.03254 0.00436 0.00626 0.00024 0.00649 2.03904 R10 2.87498 -0.00660 0.00299 -0.05759 -0.05498 2.82001 R11 2.05296 -0.00072 0.01394 -0.01164 0.00230 2.05526 R12 2.01178 0.00633 0.00843 0.00254 0.01097 2.02275 R13 2.70036 -0.00046 0.01308 -0.07064 -0.05431 2.64605 R14 2.66644 0.00345 0.00787 -0.01019 -0.00089 2.66555 R15 2.01281 0.00565 0.00661 0.00121 0.00783 2.02063 R16 2.66171 0.00328 0.00568 -0.01025 -0.00335 2.65836 R17 2.08743 0.00019 0.00439 -0.00207 0.00232 2.08975 R18 2.09367 0.00001 0.00308 -0.00106 0.00202 2.09569 R19 2.93374 -0.00387 0.01575 -0.03837 -0.02298 2.91076 R20 2.08709 0.00028 0.00424 -0.00159 0.00264 2.08973 R21 2.09291 0.00002 0.00250 -0.00067 0.00183 2.09474 R22 2.74024 0.00076 0.03031 -0.01601 0.01119 2.75143 R23 2.74093 0.00119 0.03146 -0.01524 0.01286 2.75379 R24 2.07342 -0.00136 -0.00134 -0.00554 -0.00689 2.06654 R25 2.08069 -0.00071 0.00267 -0.00469 -0.00202 2.07867 A1 2.05726 -0.00052 0.00789 0.00797 0.00696 2.06422 A2 2.06369 0.00444 0.02727 0.01093 0.03879 2.10248 A3 2.16204 -0.00388 -0.03443 -0.01697 -0.05054 2.11149 A4 1.84293 -0.00414 -0.15061 -0.05121 -0.20056 1.64238 A5 2.08018 -0.00016 0.02689 0.01099 0.00768 2.08786 A6 2.00956 0.00415 0.06937 0.03104 0.08857 2.09814 A7 1.71277 0.00004 -0.03805 -0.01293 -0.05306 1.65972 A8 1.69689 -0.00233 0.02241 -0.00184 0.03153 1.72842 A9 2.02768 -0.00019 0.02202 -0.00255 0.01182 2.03950 A10 1.82695 -0.00412 -0.14080 -0.05133 -0.19287 1.63408 A11 2.08207 0.00000 0.02757 0.01315 0.00661 2.08868 A12 2.01009 0.00420 0.06980 0.03233 0.09080 2.10089 A13 1.73349 -0.00039 -0.05431 -0.01973 -0.07560 1.65788 A14 1.68177 -0.00219 0.02558 -0.00019 0.03709 1.71886 A15 2.03112 -0.00027 0.02293 -0.00334 0.01169 2.04281 A16 2.05480 -0.00016 0.00751 0.01032 0.00843 2.06322 A17 2.16115 -0.00391 -0.03429 -0.01736 -0.05046 2.11069 A18 2.06704 0.00411 0.02750 0.00884 0.03742 2.10446 A19 1.87588 -0.00920 -0.17674 -0.10250 -0.26723 1.60865 A20 1.86054 0.00174 0.02346 0.00193 0.02023 1.88077 A21 1.75835 0.00018 0.03759 0.00246 0.04103 1.79938 A22 2.15794 0.00455 0.06589 0.05106 0.09539 2.25332 A23 1.88697 0.00155 0.04023 0.02945 0.05685 1.94382 A24 1.88326 0.00028 0.01282 0.00698 0.01658 1.89984 A25 1.86437 0.00102 0.00299 -0.00418 -0.00715 1.85722 A26 1.86223 -0.00875 -0.16280 -0.09994 -0.24980 1.61243 A27 1.74473 0.00051 0.04137 0.00591 0.04977 1.79451 A28 2.16889 0.00454 0.06671 0.04933 0.08936 2.25825 A29 1.88791 0.00023 0.01345 0.00725 0.01827 1.90617 A30 1.88913 0.00147 0.04051 0.03017 0.05937 1.94850 A31 1.93375 -0.00015 -0.00060 -0.00055 0.00115 1.93490 A32 1.89018 -0.00024 -0.00866 -0.00661 -0.01295 1.87723 A33 1.96105 -0.00017 0.01853 0.00022 0.01102 1.97207 A34 1.83919 0.00041 -0.00165 0.00813 0.00526 1.84446 A35 1.91968 0.00052 -0.00258 0.00250 0.00365 1.92334 A36 1.91576 -0.00034 -0.00650 -0.00341 -0.00910 1.90666 A37 1.95821 0.00017 0.01971 0.00045 0.01297 1.97118 A38 1.93682 -0.00045 -0.00233 -0.00169 -0.00208 1.93474 A39 1.89077 -0.00029 -0.00903 -0.00596 -0.01270 1.87807 A40 1.91640 0.00065 -0.00202 0.00445 0.00606 1.92247 A41 1.91957 -0.00060 -0.00661 -0.00545 -0.01141 1.90815 A42 1.83808 0.00051 -0.00122 0.00845 0.00607 1.84415 A43 1.86852 -0.00027 -0.01727 0.00730 -0.00708 1.86144 A44 1.86904 -0.00029 -0.01679 0.00668 -0.00759 1.86145 A45 1.83356 0.00082 0.02097 -0.00969 0.00792 1.84149 A46 1.89708 -0.00023 0.00116 -0.00283 -0.00122 1.89586 A47 1.90103 -0.00025 -0.00706 0.00380 -0.00227 1.89876 A48 1.89767 -0.00023 0.00150 -0.00302 -0.00111 1.89655 A49 1.90051 -0.00041 -0.00760 0.00238 -0.00419 1.89632 A50 2.02450 0.00036 -0.00588 0.00758 0.00162 2.02612 D1 -1.08593 -0.00139 -0.09308 -0.03031 -0.11164 -1.19757 D2 -2.98682 0.00147 0.05251 0.01556 0.07477 -2.91205 D3 0.76365 -0.00474 -0.11407 -0.04840 -0.16464 0.59900 D4 2.07641 -0.00347 -0.11530 -0.12892 -0.23861 1.83779 D5 0.17551 -0.00060 0.03029 -0.08304 -0.05220 0.12331 D6 -2.35721 -0.00681 -0.13630 -0.14701 -0.29161 -2.64882 D7 0.00288 -0.00013 -0.00031 -0.00432 -0.00471 -0.00184 D8 -3.11746 -0.00239 -0.02595 -0.10594 -0.13061 3.03512 D9 3.12246 0.00218 0.02512 0.10069 0.12410 -3.03663 D10 0.00213 -0.00008 -0.00051 -0.00093 -0.00180 0.00033 D11 -2.98833 0.00230 0.03676 0.00956 0.04524 -2.94309 D12 0.94873 0.00191 0.07336 0.01745 0.07970 1.02843 D13 -1.01520 0.00096 0.03864 0.00819 0.03620 -0.97900 D14 -0.83361 0.00068 -0.02308 -0.00214 -0.01052 -0.84412 D15 3.10345 0.00028 0.01352 0.00575 0.02395 3.12740 D16 1.13952 -0.00067 -0.02120 -0.00351 -0.01955 1.11997 D17 1.22345 -0.00004 -0.00293 -0.00803 -0.00365 1.21980 D18 -1.12268 -0.00044 0.03367 -0.00014 0.03082 -1.09186 D19 -3.08661 -0.00139 -0.00105 -0.00940 -0.01268 -3.09929 D20 -0.72388 0.00422 0.09975 0.05054 0.15418 -0.56971 D21 -2.87494 0.00358 0.08995 0.04569 0.13825 -2.73669 D22 1.39850 0.00338 0.09801 0.03991 0.13939 1.53789 D23 1.21387 -0.00051 -0.03678 0.00050 -0.03549 1.17838 D24 -0.93718 -0.00115 -0.04658 -0.00436 -0.05142 -0.98861 D25 -2.94693 -0.00135 -0.03852 -0.01013 -0.05028 -2.99721 D26 3.00776 -0.00175 -0.06311 -0.01584 -0.07632 2.93144 D27 0.85670 -0.00239 -0.07291 -0.02070 -0.09224 0.76446 D28 -1.15304 -0.00259 -0.06485 -0.02647 -0.09111 -1.24415 D29 1.05585 0.00166 0.10291 0.03839 0.12899 1.18484 D30 -2.10582 0.00370 0.12540 0.13406 0.25332 -1.85250 D31 2.97243 -0.00167 -0.05727 -0.01527 -0.07996 2.89247 D32 -0.18925 0.00037 -0.03479 0.08040 0.04438 -0.14487 D33 -0.76718 0.00486 0.11466 0.05433 0.17121 -0.59597 D34 2.35433 0.00690 0.13715 0.15000 0.29554 2.64987 D35 -0.94152 -0.00204 -0.07979 -0.02024 -0.08516 -1.02668 D36 2.98870 -0.00222 -0.03586 -0.00753 -0.04309 2.94560 D37 1.02326 -0.00127 -0.04849 -0.01128 -0.04693 0.97633 D38 -3.10135 -0.00034 -0.01256 -0.00720 -0.02372 -3.12507 D39 0.82887 -0.00052 0.03136 0.00551 0.01834 0.84722 D40 -1.13657 0.00044 0.01873 0.00176 0.01451 -1.12206 D41 1.12032 0.00056 -0.03185 0.00053 -0.02738 1.09294 D42 -1.23264 0.00038 0.01207 0.01324 0.01468 -1.21796 D43 3.08510 0.00134 -0.00056 0.00949 0.01085 3.09595 D44 2.87899 -0.00386 -0.09109 -0.04926 -0.14305 2.73594 D45 -1.39514 -0.00359 -0.09843 -0.04360 -0.14354 -1.53867 D46 0.72388 -0.00430 -0.10057 -0.05226 -0.15685 0.56703 D47 0.96761 0.00082 0.03416 0.00020 0.03530 1.00291 D48 2.97666 0.00109 0.02682 0.00587 0.03481 3.01148 D49 -1.18750 0.00039 0.02467 -0.00280 0.02150 -1.16600 D50 -0.84264 0.00250 0.07702 0.02360 0.09897 -0.74367 D51 1.16642 0.00277 0.06968 0.02926 0.09848 1.26490 D52 -2.99775 0.00207 0.06754 0.02060 0.08517 -2.91258 D53 -0.00082 0.00004 -0.00082 0.00028 -0.00077 -0.00159 D54 2.17551 -0.00797 -0.18054 -0.10982 -0.30374 1.87177 D55 -1.86531 -0.00108 -0.05389 -0.00760 -0.06205 -1.92736 D56 -2.18406 0.00792 0.17687 0.10558 0.29484 -1.88922 D57 -0.00774 -0.00009 -0.00285 -0.00452 -0.00813 -0.01587 D58 2.23463 0.00681 0.12380 0.09770 0.23356 2.46819 D59 1.87549 0.00111 0.05567 0.00678 0.06284 1.93833 D60 -2.23137 -0.00690 -0.12405 -0.10331 -0.24013 -2.47150 D61 0.01099 -0.00001 0.00261 -0.00110 0.00157 0.01256 D62 1.70550 0.00319 0.06168 0.03041 0.08908 1.79457 D63 -2.61302 -0.00638 -0.10284 -0.07185 -0.17163 -2.78465 D64 -0.24098 0.00111 0.01735 0.02492 0.04190 -0.19909 D65 -1.72312 -0.00255 -0.04500 -0.02357 -0.06510 -1.78823 D66 0.22334 -0.00114 -0.02133 -0.02336 -0.04433 0.17901 D67 2.61557 0.00639 0.10293 0.07425 0.17198 2.78755 D68 0.00155 -0.00002 0.00049 -0.00016 0.00046 0.00201 D69 2.16404 0.00000 0.00980 0.00123 0.01167 2.17571 D70 -2.10427 0.00065 0.00333 0.01087 0.01590 -2.08837 D71 -2.16140 -0.00008 -0.00991 -0.00145 -0.01181 -2.17321 D72 0.00109 -0.00006 -0.00061 -0.00006 -0.00060 0.00049 D73 2.01597 0.00059 -0.00708 0.00958 0.00363 2.01960 D74 2.10587 -0.00067 -0.00264 -0.01075 -0.01501 2.09086 D75 -2.01483 -0.00065 0.00666 -0.00935 -0.00379 -2.01862 D76 0.00005 0.00000 0.00020 0.00028 0.00044 0.00049 D77 0.37128 -0.00167 -0.02704 -0.04304 -0.06956 0.30172 D78 2.39993 -0.00163 -0.01431 -0.05278 -0.06737 2.33256 D79 -1.66253 -0.00151 -0.02584 -0.04257 -0.06772 -1.73025 D80 -0.36445 0.00165 0.02838 0.04233 0.07028 -0.29417 D81 -2.39271 0.00161 0.01588 0.05195 0.06817 -2.32454 D82 1.66970 0.00159 0.02755 0.04284 0.06976 1.73946 Item Value Threshold Converged? Maximum Force 0.008425 0.000450 NO RMS Force 0.002880 0.000300 NO Maximum Displacement 0.553414 0.001800 NO RMS Displacement 0.119008 0.001200 NO Predicted change in Energy=-2.344332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477261 0.679054 1.182150 2 6 0 -1.149336 1.331255 0.164740 3 6 0 -1.126235 -1.373834 0.158421 4 6 0 -0.464725 -0.718408 1.177697 5 6 0 0.283596 0.718879 -1.388226 6 1 0 -0.136239 1.398274 -2.100898 7 6 0 0.313593 -0.680797 -1.413695 8 1 0 -0.086584 -1.354942 -2.140836 9 1 0 -0.946104 -2.424900 -0.006133 10 1 0 -1.000346 2.391263 0.020108 11 6 0 -2.376717 -0.800964 -0.420392 12 1 0 -2.546754 -1.181296 -1.444764 13 1 0 -3.227561 -1.176356 0.183768 14 6 0 -2.391242 0.739266 -0.415698 15 1 0 -2.569021 1.121649 -1.437977 16 1 0 -3.247863 1.096260 0.190522 17 8 0 1.515728 1.192212 -0.890780 18 8 0 1.553149 -1.126393 -0.919867 19 6 0 2.217996 0.037743 -0.348617 20 1 0 0.130703 -1.274466 1.898208 21 1 0 0.108050 1.241813 1.905639 22 1 0 3.252060 0.059529 -0.703749 23 1 0 2.081618 0.020443 0.742741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382814 0.000000 3 C 2.384017 2.705195 0.000000 4 C 1.397526 2.386608 1.380616 0.000000 5 C 2.680919 2.200000 2.959592 3.034756 0.000000 6 H 3.378162 2.482734 3.710687 3.916304 1.070393 7 C 3.035302 2.946179 2.241640 2.706014 1.400229 8 H 3.915611 3.696049 2.523453 3.400122 2.237004 9 H 3.356541 3.765528 1.079011 2.131970 3.647696 10 H 2.134389 1.080154 3.769739 3.361095 2.535504 11 C 2.892496 2.528874 1.492284 2.493275 3.213082 12 H 3.826798 3.294874 2.150616 3.380298 3.409508 13 H 3.464602 3.256915 2.110738 2.971679 4.288509 14 C 2.494006 1.493214 2.528843 2.893992 2.846223 15 H 3.381778 2.151312 3.295081 3.828267 2.881341 16 H 2.972141 2.111801 3.256332 3.466034 3.886652 17 O 2.921023 2.869847 3.829540 3.442567 1.410548 18 O 3.435212 3.810490 2.898798 2.939056 2.288264 19 C 3.165271 3.643574 3.665176 3.177797 2.299268 20 H 2.167626 3.381301 2.148633 1.087598 3.846745 21 H 1.087531 2.149361 3.379030 2.168050 3.339735 22 H 4.224721 4.663030 4.686932 4.237868 3.116895 23 H 2.678565 3.534314 3.546231 2.686811 2.874320 6 7 8 9 10 6 H 0.000000 7 C 2.235427 0.000000 8 H 2.753953 1.069274 0.000000 9 H 4.434025 2.570985 2.537822 0.000000 10 H 2.496272 3.635901 4.420259 4.816540 0.000000 11 C 3.560967 2.870341 2.917453 2.203504 3.504105 12 H 3.590999 2.903971 2.562637 2.485617 4.159375 13 H 4.626520 3.916279 3.911703 2.607676 4.208940 14 C 2.891233 3.213831 3.559952 3.502587 2.203091 15 H 2.536615 3.399833 3.576313 4.154762 2.489714 16 H 3.876083 4.291318 4.630044 4.211334 2.599501 17 O 2.058117 2.286205 3.258533 4.463935 2.932247 18 O 3.259266 1.406742 2.057115 2.960962 4.447224 19 C 3.234804 2.297269 3.234611 4.024107 4.004090 20 H 4.817432 3.369658 4.045685 2.471745 4.271311 21 H 4.017026 3.841440 4.811962 4.267423 2.470831 22 H 3.901902 3.112346 3.900319 4.927844 4.903459 23 H 3.860517 2.875390 3.861062 3.963284 3.954932 11 12 13 14 15 11 C 0.000000 12 H 1.105849 0.000000 13 H 1.108992 1.765117 0.000000 14 C 1.540306 2.184427 2.174488 0.000000 15 H 2.183782 2.303063 2.888695 1.105838 0.000000 16 H 2.175217 2.890151 2.272716 1.108488 1.764505 17 O 4.398312 4.737531 5.409580 3.961726 4.121842 18 O 3.974824 4.133732 4.906699 4.392390 4.723815 19 C 4.671185 5.038892 5.604602 4.662800 5.027633 20 H 3.447791 4.284030 3.771852 3.971081 4.915284 21 H 3.969563 4.913720 4.465276 3.447843 4.284965 22 H 5.701217 5.976203 6.655869 5.691386 5.962565 23 H 4.680207 5.258439 5.471029 4.676020 5.253250 16 17 18 19 20 16 H 0.000000 17 O 4.885716 0.000000 18 O 5.405818 2.319090 0.000000 19 C 5.593455 1.455994 1.457245 0.000000 20 H 4.466681 3.972562 3.160194 3.335702 0.000000 21 H 3.771600 3.131130 3.959823 3.314110 2.516392 22 H 6.642555 2.081538 2.083127 1.093564 4.276985 23 H 5.464951 2.088460 2.087769 1.099982 2.611123 21 22 23 21 H 0.000000 22 H 4.253410 0.000000 23 H 2.595967 1.861128 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 -0.565738 -0.684286 -1.407060 2 6 0 -1.017404 -1.349524 -0.282057 3 6 0 -1.045438 1.355499 -0.270088 4 6 0 -0.579402 0.713155 -1.399826 5 6 0 0.674927 -0.709266 0.969377 6 1 0 0.412797 -1.396755 1.746801 7 6 0 0.682387 0.690728 0.993894 8 1 0 0.416348 1.356905 1.786850 9 1 0 -0.857278 2.409885 -0.139196 10 1 0 -0.823110 -2.406417 -0.172702 11 6 0 -2.150352 0.758272 0.535762 12 1 0 -2.127887 1.135187 1.575152 13 1 0 -3.108379 1.116961 0.107520 14 6 0 -2.135946 -0.781948 0.528134 15 1 0 -2.106843 -1.167753 1.564081 16 1 0 -3.085981 -1.155617 0.096218 17 8 0 1.797530 -1.158402 0.242957 18 8 0 1.795334 1.160491 0.273066 19 6 0 2.360397 0.009590 -0.419533 20 1 0 -0.144114 1.280765 -2.219102 21 1 0 -0.119477 -1.235476 -2.231537 22 1 0 3.443622 0.008027 -0.269516 23 1 0 2.016784 0.024239 -1.464367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9808353 1.0581709 0.9724790 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2685222570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999139 0.012696 0.039317 0.003790 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203701926540E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9999 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 -0.005578294 0.019548959 0.005012432 2 6 0.007857736 0.003429701 0.009454886 3 6 0.007782439 -0.003806632 0.008343988 4 6 -0.004513401 -0.018885346 0.004781559 5 6 0.006982742 -0.013926198 -0.011624305 6 1 -0.005098522 0.003631388 0.004977056 7 6 0.004851000 0.014697252 -0.010248249 8 1 -0.005430544 -0.004211157 0.005360338 9 1 -0.001228435 -0.005548623 -0.001279026 10 1 -0.001207330 0.005205076 -0.001035292 11 6 -0.002159590 0.001288259 -0.007928764 12 1 -0.000652469 -0.000193295 -0.000839580 13 1 -0.001615204 -0.000726937 0.000568321 14 6 -0.001972827 -0.001309898 -0.008037780 15 1 -0.000709973 0.000251933 -0.000846429 16 1 -0.001716025 0.000634291 0.000715529 17 8 -0.000742756 0.000829126 0.004880803 18 8 -0.000153968 -0.001033632 0.004848812 19 6 -0.001834078 0.000113048 -0.000992901 20 1 0.003144829 0.000957865 -0.001992673 21 1 0.003009695 -0.000940530 -0.001887470 22 1 -0.000190942 0.000004418 -0.001658846 23 1 0.001175918 -0.000009068 -0.000572409 ------------------------------------------------------------------- Cartesian Forces: Max 0.019548959 RMS 0.005783176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018770516 RMS 0.002600054 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.25D-02 DEPred=-2.34D-02 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 1.4270D+00 3.4716D+00 Trust test= 9.59D-01 RLast= 1.16D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00523 0.01146 0.01245 0.01664 Eigenvalues --- 0.01674 0.01800 0.02101 0.02589 0.02765 Eigenvalues --- 0.02940 0.03308 0.03531 0.03902 0.04523 Eigenvalues --- 0.04826 0.05227 0.06764 0.06901 0.07235 Eigenvalues --- 0.07601 0.07909 0.08008 0.08357 0.08420 Eigenvalues --- 0.10145 0.10226 0.10379 0.11188 0.11299 Eigenvalues --- 0.11513 0.12056 0.12632 0.15426 0.15761 Eigenvalues --- 0.15982 0.19861 0.20162 0.24176 0.25464 Eigenvalues --- 0.25674 0.27857 0.28614 0.32209 0.32901 Eigenvalues --- 0.33010 0.33031 0.33194 0.33218 0.33373 Eigenvalues --- 0.33385 0.33785 0.33880 0.34970 0.36091 Eigenvalues --- 0.36138 0.36219 0.38388 0.39160 0.45915 Eigenvalues --- 0.564951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.22817541D-03 EMin= 3.32815484D-03 Quartic linear search produced a step of 0.22478. Iteration 1 RMS(Cart)= 0.05240022 RMS(Int)= 0.00259697 Iteration 2 RMS(Cart)= 0.00225883 RMS(Int)= 0.00168296 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00168296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00168296 Iteration 1 RMS(Cart)= 0.00005322 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000837 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61314 0.00110 -0.01386 -0.00470 -0.01831 2.59483 R2 2.64094 0.01877 0.00461 0.03812 0.04313 2.68408 R3 2.05514 -0.00012 0.00060 -0.00091 -0.00032 2.05482 R4 4.15740 0.00341 0.00000 0.00000 0.00000 4.15740 R5 2.04119 0.00508 0.00093 0.01626 0.01719 2.05838 R6 2.82177 0.00860 -0.01247 0.03452 0.02231 2.84408 R7 2.60899 0.00183 -0.01427 -0.00191 -0.01606 2.59293 R8 4.23609 0.00236 0.00000 0.00000 0.00000 4.23609 R9 2.03904 0.00539 0.00146 0.01722 0.01867 2.05771 R10 2.82001 0.00842 -0.01236 0.03393 0.02173 2.84174 R11 2.05526 -0.00009 0.00052 -0.00079 -0.00028 2.05499 R12 2.02275 0.00099 0.00247 0.00129 0.00376 2.02651 R13 2.64605 -0.00378 -0.01221 -0.03259 -0.04439 2.60165 R14 2.66555 0.00086 -0.00020 -0.00041 -0.00016 2.66539 R15 2.02063 0.00104 0.00176 0.00156 0.00332 2.02396 R16 2.65836 0.00143 -0.00075 0.00122 0.00091 2.65927 R17 2.08975 0.00094 0.00052 0.00309 0.00361 2.09337 R18 2.09569 0.00179 0.00045 0.00625 0.00670 2.10240 R19 2.91076 0.00383 -0.00516 0.01595 0.01133 2.92209 R20 2.08973 0.00098 0.00059 0.00324 0.00383 2.09356 R21 2.09474 0.00192 0.00041 0.00671 0.00712 2.10186 R22 2.75143 -0.00199 0.00251 -0.00460 -0.00315 2.74828 R23 2.75379 -0.00191 0.00289 -0.00435 -0.00254 2.75126 R24 2.06654 0.00036 -0.00155 0.00117 -0.00038 2.06615 R25 2.07867 -0.00071 -0.00045 -0.00258 -0.00304 2.07563 A1 2.06422 -0.00124 0.00156 0.00100 0.00124 2.06546 A2 2.10248 0.00134 0.00872 0.00018 0.00655 2.10903 A3 2.11149 -0.00033 -0.01136 -0.00746 -0.02076 2.09073 A4 1.64238 0.00394 -0.04508 0.03172 -0.01222 1.63016 A5 2.08786 0.00016 0.00173 0.00837 0.00561 2.09347 A6 2.09814 0.00089 0.01991 0.00116 0.01858 2.11671 A7 1.65972 0.00195 -0.01193 0.01582 0.00310 1.66282 A8 1.72842 -0.00702 0.00709 -0.04506 -0.03661 1.69181 A9 2.03950 -0.00066 0.00266 -0.01043 -0.00878 2.03072 A10 1.63408 0.00370 -0.04335 0.02810 -0.01436 1.61972 A11 2.08868 0.00039 0.00148 0.01022 0.00656 2.09524 A12 2.10089 0.00078 0.02041 0.00132 0.01920 2.12009 A13 1.65788 0.00197 -0.01699 0.01727 -0.00045 1.65743 A14 1.71886 -0.00687 0.00834 -0.04548 -0.03569 1.68317 A15 2.04281 -0.00077 0.00263 -0.01146 -0.00997 2.03284 A16 2.06322 -0.00107 0.00189 0.00223 0.00278 2.06601 A17 2.11069 -0.00037 -0.01134 -0.00767 -0.02081 2.08988 A18 2.10446 0.00122 0.00841 -0.00044 0.00584 2.11030 A19 1.60865 -0.00437 -0.06007 -0.06503 -0.12140 1.48725 A20 1.88077 0.00166 0.00455 0.00732 0.01118 1.89196 A21 1.79938 -0.00107 0.00922 -0.00729 0.00228 1.80166 A22 2.25332 0.00244 0.02144 0.02824 0.04235 2.29567 A23 1.94382 -0.00037 0.01278 0.00626 0.01338 1.95720 A24 1.89984 0.00026 0.00373 0.00806 0.01060 1.91044 A25 1.85722 0.00255 -0.00161 0.01135 0.00892 1.86614 A26 1.61243 -0.00508 -0.05615 -0.07151 -0.12381 1.48862 A27 1.79451 -0.00101 0.01119 -0.00603 0.00574 1.80024 A28 2.25825 0.00253 0.02009 0.02912 0.04067 2.29892 A29 1.90617 -0.00020 0.00411 0.00623 0.00923 1.91540 A30 1.94850 -0.00022 0.01334 0.00655 0.01465 1.96315 A31 1.93490 0.00003 0.00026 0.00419 0.00481 1.93971 A32 1.87723 -0.00008 -0.00291 0.00240 -0.00013 1.87710 A33 1.97207 0.00073 0.00248 -0.00032 0.00089 1.97296 A34 1.84446 -0.00012 0.00118 -0.00490 -0.00391 1.84055 A35 1.92334 -0.00027 0.00082 -0.00055 0.00084 1.92418 A36 1.90666 -0.00036 -0.00205 -0.00115 -0.00304 1.90363 A37 1.97118 0.00095 0.00292 0.00023 0.00200 1.97318 A38 1.93474 0.00000 -0.00047 0.00453 0.00438 1.93912 A39 1.87807 -0.00017 -0.00286 0.00216 -0.00035 1.87771 A40 1.92247 -0.00034 0.00136 -0.00018 0.00171 1.92417 A41 1.90815 -0.00045 -0.00257 -0.00232 -0.00475 1.90340 A42 1.84415 -0.00007 0.00136 -0.00482 -0.00363 1.84052 A43 1.86144 0.00014 -0.00159 0.00193 0.00006 1.86150 A44 1.86145 0.00013 -0.00171 0.00175 -0.00023 1.86122 A45 1.84149 0.00015 0.00178 0.00644 0.00613 1.84761 A46 1.89586 -0.00026 -0.00028 -0.00454 -0.00453 1.89133 A47 1.89876 0.00009 -0.00051 0.00087 0.00102 1.89979 A48 1.89655 -0.00023 -0.00025 -0.00470 -0.00467 1.89188 A49 1.89632 -0.00003 -0.00094 0.00019 -0.00007 1.89624 A50 2.02612 0.00027 0.00036 0.00224 0.00258 2.02869 D1 -1.19757 0.00452 -0.02510 0.03120 0.00788 -1.18969 D2 -2.91205 -0.00006 0.01681 -0.00701 0.01062 -2.90144 D3 0.59900 -0.00113 -0.03701 -0.00206 -0.03935 0.55965 D4 1.83779 0.00204 -0.05364 -0.03574 -0.08887 1.74892 D5 0.12331 -0.00255 -0.01173 -0.07396 -0.08613 0.03718 D6 -2.64882 -0.00362 -0.06555 -0.06900 -0.13610 -2.78492 D7 -0.00184 -0.00012 -0.00106 -0.00391 -0.00495 -0.00679 D8 3.03512 -0.00243 -0.02936 -0.06783 -0.09551 2.93961 D9 -3.03663 0.00227 0.02789 0.06291 0.08903 -2.94759 D10 0.00033 -0.00003 -0.00040 -0.00101 -0.00153 -0.00120 D11 -2.94309 0.00047 0.01017 -0.01252 -0.00147 -2.94456 D12 1.02843 -0.00075 0.01792 -0.01576 0.00066 1.02909 D13 -0.97900 -0.00122 0.00814 -0.02444 -0.01705 -0.99605 D14 -0.84412 0.00147 -0.00236 0.00270 0.00286 -0.84126 D15 3.12740 0.00025 0.00538 -0.00055 0.00499 3.13239 D16 1.11997 -0.00023 -0.00439 -0.00923 -0.01272 1.10725 D17 1.21980 -0.00007 -0.00082 -0.01284 -0.01196 1.20784 D18 -1.09186 -0.00129 0.00693 -0.01608 -0.00984 -1.10170 D19 -3.09929 -0.00177 -0.00285 -0.02476 -0.02755 -3.12683 D20 -0.56971 0.00043 0.03466 0.00391 0.03907 -0.53063 D21 -2.73669 0.00017 0.03108 0.00049 0.03191 -2.70478 D22 1.53789 0.00035 0.03133 0.00262 0.03413 1.57202 D23 1.17838 0.00099 -0.00798 0.01394 0.00609 1.18447 D24 -0.98861 0.00072 -0.01156 0.01052 -0.00107 -0.98968 D25 -2.99721 0.00090 -0.01130 0.01265 0.00115 -2.99607 D26 2.93144 -0.00076 -0.01715 0.00495 -0.01189 2.91955 D27 0.76446 -0.00103 -0.02073 0.00152 -0.01906 0.74540 D28 -1.24415 -0.00085 -0.02048 0.00366 -0.01684 -1.26099 D29 1.18484 -0.00437 0.02899 -0.02779 -0.00071 1.18413 D30 -1.85250 -0.00198 0.05694 0.03634 0.09261 -1.75990 D31 2.89247 0.00013 -0.01797 0.01010 -0.00879 2.88368 D32 -0.14487 0.00252 0.00997 0.07424 0.08453 -0.06034 D33 -0.59597 0.00128 0.03848 0.00816 0.04697 -0.54900 D34 2.64987 0.00368 0.06643 0.07229 0.14030 2.79017 D35 -1.02668 0.00093 -0.01914 0.01657 -0.00046 -1.02714 D36 2.94560 -0.00045 -0.00969 0.01232 0.00154 2.94714 D37 0.97633 0.00126 -0.01055 0.02530 0.01590 0.99223 D38 -3.12507 -0.00022 -0.00533 0.00021 -0.00512 -3.13019 D39 0.84722 -0.00160 0.00412 -0.00404 -0.00312 0.84410 D40 -1.12206 0.00011 0.00326 0.00894 0.01124 -1.11082 D41 1.09294 0.00138 -0.00615 0.01640 0.01115 1.10409 D42 -1.21796 0.00000 0.00330 0.01215 0.01315 -1.20481 D43 3.09595 0.00171 0.00244 0.02513 0.02751 3.12346 D44 2.73594 -0.00036 -0.03215 -0.00454 -0.03710 2.69884 D45 -1.53867 -0.00053 -0.03226 -0.00681 -0.03930 -1.57798 D46 0.56703 -0.00058 -0.03526 -0.00681 -0.04263 0.52440 D47 1.00291 -0.00069 0.00794 -0.01005 -0.00199 1.00091 D48 3.01148 -0.00087 0.00783 -0.01232 -0.00419 3.00728 D49 -1.16600 -0.00092 0.00483 -0.01232 -0.00752 -1.17353 D50 -0.74367 0.00098 0.02225 -0.00232 0.01971 -0.72397 D51 1.26490 0.00081 0.02214 -0.00460 0.01751 1.28241 D52 -2.91258 0.00075 0.01914 -0.00459 0.01418 -2.89841 D53 -0.00159 0.00009 -0.00017 0.00031 0.00008 -0.00150 D54 1.87177 -0.00322 -0.06827 -0.07340 -0.14553 1.72624 D55 -1.92736 0.00011 -0.01395 -0.00099 -0.01512 -1.94248 D56 -1.88922 0.00325 0.06627 0.06877 0.13880 -1.75042 D57 -0.01587 -0.00006 -0.00183 -0.00493 -0.00681 -0.02268 D58 2.46819 0.00327 0.05250 0.06747 0.12360 2.59179 D59 1.93833 -0.00021 0.01413 -0.00073 0.01353 1.95186 D60 -2.47150 -0.00352 -0.05398 -0.07443 -0.13208 -2.60358 D61 0.01256 -0.00018 0.00035 -0.00203 -0.00167 0.01089 D62 1.79457 0.00243 0.02002 0.05162 0.07114 1.86572 D63 -2.78465 -0.00300 -0.03858 -0.02197 -0.05893 -2.84358 D64 -0.19909 0.00095 0.00942 0.04353 0.05287 -0.14622 D65 -1.78823 -0.00301 -0.01463 -0.05270 -0.06678 -1.85501 D66 0.17901 -0.00068 -0.00996 -0.04028 -0.05017 0.12885 D67 2.78755 0.00315 0.03866 0.02762 0.06442 2.85196 D68 0.00201 -0.00004 0.00010 0.00018 0.00027 0.00228 D69 2.17571 0.00040 0.00262 0.00615 0.00884 2.18455 D70 -2.08837 -0.00013 0.00357 -0.00110 0.00270 -2.08567 D71 -2.17321 -0.00042 -0.00266 -0.00467 -0.00738 -2.18059 D72 0.00049 0.00002 -0.00014 0.00131 0.00119 0.00167 D73 2.01960 -0.00051 0.00082 -0.00594 -0.00495 2.01464 D74 2.09086 0.00008 -0.00337 0.00221 -0.00140 2.08946 D75 -2.01862 0.00052 -0.00085 0.00819 0.00716 -2.01146 D76 0.00049 -0.00001 0.00010 0.00094 0.00102 0.00151 D77 0.30172 -0.00134 -0.01564 -0.06740 -0.08257 0.21914 D78 2.33256 -0.00165 -0.01514 -0.07170 -0.08702 2.24555 D79 -1.73025 -0.00143 -0.01522 -0.07138 -0.08617 -1.81642 D80 -0.29417 0.00122 0.01580 0.06604 0.08141 -0.21276 D81 -2.32454 0.00155 0.01532 0.07023 0.08575 -2.23879 D82 1.73946 0.00139 0.01568 0.07047 0.08574 1.82520 Item Value Threshold Converged? Maximum Force 0.018660 0.000450 NO RMS Force 0.002595 0.000300 NO Maximum Displacement 0.249598 0.001800 NO RMS Displacement 0.052675 0.001200 NO Predicted change in Energy=-5.358963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502512 0.691290 1.201108 2 6 0 -1.165996 1.340840 0.189502 3 6 0 -1.144250 -1.383351 0.183054 4 6 0 -0.487950 -0.728973 1.194869 5 6 0 0.278663 0.705387 -1.343196 6 1 0 -0.214602 1.417763 -1.975026 7 6 0 0.308223 -0.670798 -1.368572 8 1 0 -0.166933 -1.382148 -2.013022 9 1 0 -0.958088 -2.441734 0.007392 10 1 0 -1.012057 2.408141 0.035772 11 6 0 -2.374459 -0.803549 -0.458648 12 1 0 -2.504106 -1.184753 -1.490642 13 1 0 -3.256057 -1.176680 0.108187 14 6 0 -2.388140 0.742686 -0.453666 15 1 0 -2.526309 1.128195 -1.483064 16 1 0 -3.275151 1.096175 0.116748 17 8 0 1.507160 1.192771 -0.850590 18 8 0 1.546673 -1.128759 -0.881957 19 6 0 2.252034 0.038667 -0.372808 20 1 0 0.179288 -1.264583 1.866038 21 1 0 0.152476 1.235295 1.877429 22 1 0 3.248896 0.062284 -0.821304 23 1 0 2.213699 0.021116 0.724758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373124 0.000000 3 C 2.398416 2.724285 0.000000 4 C 1.420352 2.398882 1.372119 0.000000 5 C 2.661562 2.200000 2.952447 3.014441 0.000000 6 H 3.270853 2.365639 3.656199 3.838155 1.072381 7 C 3.019243 2.940681 2.241640 2.684866 1.376736 8 H 3.839582 3.641964 2.403726 3.289415 2.237191 9 H 3.383541 3.792658 1.088893 2.136511 3.641155 10 H 2.136637 1.089248 3.796653 3.385215 2.543006 11 C 2.914364 2.545365 1.503783 2.509701 3.177792 12 H 3.843362 3.315425 2.165619 3.388892 3.367220 13 H 3.502256 3.273053 2.123216 3.007281 4.259452 14 C 2.509285 1.505022 2.544152 2.914477 2.811493 15 H 3.389900 2.166368 3.315705 3.843867 2.840105 16 H 3.004545 2.124544 3.270043 3.501714 3.861831 17 O 2.915430 2.872191 3.838593 3.443467 1.410464 18 O 3.442514 3.821716 2.905191 2.934744 2.276990 19 C 3.238928 3.700645 3.723690 3.248753 2.297904 20 H 2.175413 3.377690 2.144364 1.087452 3.766940 21 H 1.087364 2.144436 3.377826 2.175864 3.266366 22 H 4.308000 4.706134 4.732687 4.319150 3.083543 23 H 2.837930 3.667493 3.679918 2.842982 2.913593 6 7 8 9 10 6 H 0.000000 7 C 2.236788 0.000000 8 H 2.800574 1.071031 0.000000 9 H 4.402098 2.575468 2.414688 0.000000 10 H 2.379095 3.632518 4.390681 4.850258 0.000000 11 C 3.449436 2.835906 2.761164 2.215164 3.523569 12 H 3.499935 2.861511 2.402961 2.492845 4.179119 13 H 4.507922 3.891122 3.752923 2.625107 4.229860 14 C 2.737614 3.178894 3.446777 3.521102 2.215151 15 H 2.381148 3.359175 3.485589 4.174347 2.497616 16 H 3.721007 4.262504 4.509881 4.230549 2.617137 17 O 2.068682 2.275664 3.283907 4.474730 2.934147 18 O 3.283545 1.407225 2.068807 2.964569 4.460828 19 C 3.248585 2.296364 3.249680 4.074534 4.054088 20 H 4.701479 3.291186 3.896255 2.476666 4.272947 21 H 3.874203 3.767488 4.699855 4.272111 2.474551 22 H 3.894126 3.079687 3.895442 4.965436 4.938961 23 H 3.890515 2.914038 3.889988 4.079274 4.071620 11 12 13 14 15 11 C 0.000000 12 H 1.107761 0.000000 13 H 1.112540 1.766848 0.000000 14 C 1.546304 2.191755 2.180120 0.000000 15 H 2.191831 2.313067 2.894315 1.107867 0.000000 16 H 2.179743 2.894969 2.272951 1.112256 1.766688 17 O 4.382451 4.706649 5.405718 3.941255 4.083267 18 O 3.957301 4.096638 4.903968 4.378184 4.695142 19 C 4.703311 5.036584 5.661051 4.693975 5.025167 20 H 3.484012 4.298171 3.859969 4.000231 4.925660 21 H 3.999942 4.925237 4.534968 3.483015 4.298869 22 H 5.701167 5.924538 6.686808 5.689841 5.909915 23 H 4.809545 5.349748 5.633215 4.804818 5.344884 16 17 18 19 20 16 H 0.000000 17 O 4.880120 0.000000 18 O 5.403492 2.322078 0.000000 19 C 5.648696 1.454327 1.455902 0.000000 20 H 4.535013 3.896396 3.072404 3.317705 0.000000 21 H 3.855901 3.046156 3.891882 3.302064 2.500047 22 H 6.671736 2.076656 2.078419 1.093362 4.290091 23 H 5.626091 2.086551 2.085347 1.098376 2.663526 21 22 23 21 H 0.000000 22 H 4.271643 0.000000 23 H 2.655470 1.861085 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 -0.564225 -0.702363 -1.417462 2 6 0 -1.027432 -1.360135 -0.304697 3 6 0 -1.055815 1.364001 -0.303516 4 6 0 -0.575342 0.717943 -1.414580 5 6 0 0.651866 -0.692557 0.950014 6 1 0 0.290663 -1.411460 1.659035 7 6 0 0.659696 0.684024 0.969122 8 1 0 0.291922 1.388978 1.686680 9 1 0 -0.861506 2.426271 -0.163819 10 1 0 -0.828960 -2.423851 -0.179878 11 6 0 -2.143116 0.764190 0.544640 12 1 0 -2.096567 1.146845 1.583170 13 1 0 -3.117395 1.118973 0.141336 14 6 0 -2.128556 -0.782044 0.542903 15 1 0 -2.076520 -1.166134 1.580754 16 1 0 -3.095209 -1.153866 0.137387 17 8 0 1.783621 -1.159214 0.249463 18 8 0 1.784629 1.162752 0.272252 19 6 0 2.411280 0.006527 -0.352332 20 1 0 -0.046508 1.263148 -2.192808 21 1 0 -0.028173 -1.236827 -2.198075 22 1 0 3.471690 0.002862 -0.085952 23 1 0 2.180419 0.019235 -1.426098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9806587 1.0582554 0.9684415 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.2554647839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002024 0.005075 0.000211 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791984176647E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 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 -0.003019666 0.008853957 0.000370439 2 6 -0.005139298 0.004931967 0.014083503 3 6 -0.003486129 -0.005245815 0.012701161 4 6 -0.003049536 -0.009069645 -0.000152038 5 6 0.010335322 -0.002881126 -0.018558442 6 1 -0.001325166 0.001969481 0.003062738 7 6 0.008287223 0.003998346 -0.017001602 8 1 -0.001634744 -0.002479382 0.003601465 9 1 -0.002447887 -0.000784827 0.000312513 10 1 -0.002238300 0.000774598 0.000135613 11 6 0.001245860 0.001871537 -0.002400031 12 1 0.000229949 0.000373727 0.000881525 13 1 0.000511975 0.000020476 -0.000291594 14 6 0.001196772 -0.001732139 -0.002492288 15 1 0.000165233 -0.000415338 0.000922798 16 1 0.000505800 0.000034454 -0.000208149 17 8 -0.000408717 0.002227257 0.003374626 18 8 0.000125648 -0.002295507 0.003352235 19 6 -0.001379497 -0.000167976 -0.000349764 20 1 0.000240735 0.000801127 -0.000148593 21 1 0.000192418 -0.000843175 -0.000031534 22 1 0.000785405 0.000010283 -0.001148890 23 1 0.000306600 0.000047719 -0.000015690 ------------------------------------------------------------------- Cartesian Forces: Max 0.018558442 RMS 0.004776787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015160869 RMS 0.002099720 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.88D-03 DEPred=-5.36D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-01 DXNew= 2.4000D+00 1.6121D+00 Trust test= 1.10D+00 RLast= 5.37D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00516 0.01140 0.01349 0.01651 Eigenvalues --- 0.01660 0.01811 0.01898 0.02375 0.02713 Eigenvalues --- 0.02834 0.03239 0.03425 0.04081 0.04395 Eigenvalues --- 0.04821 0.05191 0.06496 0.07004 0.07342 Eigenvalues --- 0.07672 0.07937 0.07963 0.08380 0.08463 Eigenvalues --- 0.08740 0.10197 0.10467 0.10952 0.11339 Eigenvalues --- 0.11595 0.12073 0.12932 0.15083 0.15555 Eigenvalues --- 0.15924 0.19992 0.20305 0.25172 0.25696 Eigenvalues --- 0.25794 0.28354 0.28746 0.32215 0.32901 Eigenvalues --- 0.33011 0.33023 0.33194 0.33268 0.33385 Eigenvalues --- 0.33462 0.33797 0.33909 0.35554 0.36167 Eigenvalues --- 0.36219 0.36236 0.38594 0.39289 0.45341 Eigenvalues --- 0.532791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54386902D-03 EMin= 3.30911500D-03 Quartic linear search produced a step of 0.42444. Iteration 1 RMS(Cart)= 0.04258908 RMS(Int)= 0.00151161 Iteration 2 RMS(Cart)= 0.00137516 RMS(Int)= 0.00093066 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00093066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093066 Iteration 1 RMS(Cart)= 0.00003746 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59483 -0.00107 -0.00777 -0.00792 -0.01570 2.57912 R2 2.68408 0.00823 0.01831 0.00999 0.02824 2.71232 R3 2.05482 -0.00033 -0.00013 -0.00165 -0.00178 2.05304 R4 4.15740 0.01516 0.00000 0.00000 0.00000 4.15740 R5 2.05838 0.00042 0.00729 0.00031 0.00760 2.06598 R6 2.84408 -0.00009 0.00947 -0.00869 0.00108 2.84516 R7 2.59293 -0.00153 -0.00682 -0.01114 -0.01799 2.57494 R8 4.23609 0.01352 0.00000 0.00000 0.00000 4.23609 R9 2.05771 0.00029 0.00793 -0.00026 0.00766 2.06537 R10 2.84174 -0.00006 0.00922 -0.00851 0.00100 2.84274 R11 2.05499 -0.00034 -0.00012 -0.00173 -0.00185 2.05314 R12 2.02651 0.00011 0.00159 0.00172 0.00332 2.02982 R13 2.60165 0.00376 -0.01884 0.03400 0.01529 2.61695 R14 2.66539 0.00081 -0.00007 0.00360 0.00379 2.66918 R15 2.02396 0.00020 0.00141 0.00199 0.00340 2.02735 R16 2.65927 0.00122 0.00039 0.00477 0.00545 2.66472 R17 2.09337 -0.00098 0.00153 -0.00466 -0.00312 2.09024 R18 2.10240 -0.00056 0.00285 -0.00336 -0.00051 2.10188 R19 2.92209 -0.00033 0.00481 -0.01080 -0.00525 2.91685 R20 2.09356 -0.00102 0.00163 -0.00485 -0.00322 2.09035 R21 2.10186 -0.00050 0.00302 -0.00314 -0.00012 2.10174 R22 2.74828 0.00070 -0.00134 0.00292 0.00092 2.74920 R23 2.75126 0.00055 -0.00108 0.00239 0.00066 2.75192 R24 2.06615 0.00119 -0.00016 0.00458 0.00441 2.07057 R25 2.07563 -0.00003 -0.00129 0.00002 -0.00126 2.07437 A1 2.06546 -0.00010 0.00053 0.00119 0.00158 2.06704 A2 2.10903 0.00080 0.00278 0.00762 0.00952 2.11855 A3 2.09073 -0.00069 -0.00881 -0.00423 -0.01381 2.07692 A4 1.63016 0.00402 -0.00519 0.03599 0.03126 1.66142 A5 2.09347 0.00092 0.00238 0.00964 0.01111 2.10458 A6 2.11671 -0.00116 0.00789 -0.00585 0.00191 2.11862 A7 1.66282 0.00037 0.00132 0.02158 0.02222 1.68504 A8 1.69181 -0.00413 -0.01554 -0.03380 -0.04973 1.64208 A9 2.03072 0.00014 -0.00373 -0.01124 -0.01448 2.01624 A10 1.61972 0.00404 -0.00610 0.03402 0.02833 1.64805 A11 2.09524 0.00094 0.00279 0.00946 0.01129 2.10654 A12 2.12009 -0.00117 0.00815 -0.00520 0.00276 2.12285 A13 1.65743 0.00041 -0.00019 0.02601 0.02518 1.68261 A14 1.68317 -0.00412 -0.01515 -0.03528 -0.05079 1.63239 A15 2.03284 0.00011 -0.00423 -0.01129 -0.01503 2.01781 A16 2.06601 0.00009 0.00118 0.00135 0.00241 2.06842 A17 2.08988 -0.00070 -0.00883 -0.00407 -0.01364 2.07624 A18 2.11030 0.00063 0.00248 0.00663 0.00828 2.11858 A19 1.48725 -0.00073 -0.05153 -0.02346 -0.07269 1.41456 A20 1.89196 -0.00126 0.00475 -0.00698 -0.00234 1.88961 A21 1.80166 -0.00029 0.00097 -0.02189 -0.02055 1.78112 A22 2.29567 0.00169 0.01797 0.02627 0.04019 2.33587 A23 1.95720 -0.00058 0.00568 0.00225 0.00359 1.96079 A24 1.91044 0.00011 0.00450 -0.00137 0.00229 1.91272 A25 1.86614 -0.00012 0.00379 0.00011 0.00380 1.86995 A26 1.48862 -0.00153 -0.05255 -0.03384 -0.08395 1.40467 A27 1.80024 -0.00052 0.00243 -0.02193 -0.01905 1.78119 A28 2.29892 0.00183 0.01726 0.02798 0.04078 2.33971 A29 1.91540 -0.00022 0.00392 -0.00221 0.00085 1.91625 A30 1.96315 -0.00052 0.00622 0.00153 0.00311 1.96625 A31 1.93971 -0.00052 0.00204 -0.00261 -0.00048 1.93923 A32 1.87710 -0.00051 -0.00006 -0.00311 -0.00307 1.87403 A33 1.97296 0.00146 0.00038 0.00495 0.00500 1.97796 A34 1.84055 0.00024 -0.00166 0.00079 -0.00092 1.83963 A35 1.92418 0.00027 0.00036 0.00054 0.00105 1.92523 A36 1.90363 -0.00107 -0.00129 -0.00094 -0.00219 1.90143 A37 1.97318 0.00135 0.00085 0.00432 0.00484 1.97802 A38 1.93912 -0.00044 0.00186 -0.00180 0.00014 1.93926 A39 1.87771 -0.00052 -0.00015 -0.00370 -0.00375 1.87396 A40 1.92417 0.00025 0.00072 0.00050 0.00137 1.92555 A41 1.90340 -0.00099 -0.00202 -0.00054 -0.00253 1.90088 A42 1.84052 0.00023 -0.00154 0.00089 -0.00070 1.83982 A43 1.86150 -0.00076 0.00002 -0.00060 -0.00135 1.86015 A44 1.86122 -0.00072 -0.00010 -0.00074 -0.00154 1.85968 A45 1.84761 0.00192 0.00260 0.01422 0.01514 1.86276 A46 1.89133 -0.00024 -0.00192 -0.00253 -0.00419 1.88714 A47 1.89979 -0.00075 0.00043 -0.00429 -0.00336 1.89643 A48 1.89188 -0.00023 -0.00198 -0.00285 -0.00457 1.88731 A49 1.89624 -0.00073 -0.00003 -0.00344 -0.00297 1.89327 A50 2.02869 0.00023 0.00109 0.00043 0.00148 2.03018 D1 -1.18969 0.00167 0.00334 0.01573 0.01954 -1.17016 D2 -2.90144 -0.00127 0.00451 -0.03198 -0.02729 -2.92873 D3 0.55965 -0.00089 -0.01670 -0.00262 -0.01934 0.54031 D4 1.74892 0.00164 -0.03772 0.04077 0.00319 1.75212 D5 0.03718 -0.00130 -0.03656 -0.00694 -0.04363 -0.00645 D6 -2.78492 -0.00092 -0.05777 0.02242 -0.03569 -2.82060 D7 -0.00679 -0.00002 -0.00210 0.00095 -0.00114 -0.00792 D8 2.93961 0.00014 -0.04054 0.02391 -0.01615 2.92347 D9 -2.94759 -0.00016 0.03779 -0.02523 0.01206 -2.93553 D10 -0.00120 -0.00001 -0.00065 -0.00227 -0.00295 -0.00414 D11 -2.94456 -0.00016 -0.00062 0.00153 0.00113 -2.94343 D12 1.02909 -0.00146 0.00028 -0.01651 -0.01657 1.01252 D13 -0.99605 -0.00091 -0.00724 -0.00138 -0.00841 -1.00445 D14 -0.84126 0.00139 0.00122 0.01907 0.02096 -0.82030 D15 3.13239 0.00008 0.00212 0.00102 0.00326 3.13564 D16 1.10725 0.00063 -0.00540 0.01616 0.01142 1.11868 D17 1.20784 0.00091 -0.00508 0.00593 0.00158 1.20942 D18 -1.10170 -0.00040 -0.00418 -0.01211 -0.01612 -1.11783 D19 -3.12683 0.00015 -0.01169 0.00302 -0.00796 -3.13480 D20 -0.53063 0.00050 0.01658 0.00063 0.01730 -0.51333 D21 -2.70478 -0.00051 0.01354 -0.00191 0.01166 -2.69312 D22 1.57202 -0.00024 0.01449 0.00010 0.01457 1.58659 D23 1.18447 0.00243 0.00259 0.02084 0.02342 1.20788 D24 -0.98968 0.00142 -0.00045 0.01830 0.01777 -0.97191 D25 -2.99607 0.00168 0.00049 0.02031 0.02068 -2.97539 D26 2.91955 0.00072 -0.00505 0.02537 0.02057 2.94012 D27 0.74540 -0.00029 -0.00809 0.02283 0.01492 0.76032 D28 -1.26099 -0.00003 -0.00715 0.02484 0.01783 -1.24315 D29 1.18413 -0.00158 -0.00030 -0.01922 -0.02000 1.16412 D30 -1.75990 -0.00158 0.03931 -0.04121 -0.00205 -1.76195 D31 2.88368 0.00140 -0.00373 0.03224 0.02827 2.91195 D32 -0.06034 0.00140 0.03588 0.01025 0.04622 -0.01412 D33 -0.54900 0.00093 0.01994 0.00188 0.02185 -0.52715 D34 2.79017 0.00093 0.05955 -0.02011 0.03980 2.82997 D35 -1.02714 0.00144 -0.00020 0.01281 0.01300 -1.01415 D36 2.94714 0.00004 0.00065 -0.00544 -0.00504 2.94210 D37 0.99223 0.00091 0.00675 0.00051 0.00695 0.99917 D38 -3.13019 -0.00008 -0.00217 -0.00395 -0.00619 -3.13638 D39 0.84410 -0.00148 -0.00132 -0.02220 -0.02423 0.81987 D40 -1.11082 -0.00061 0.00477 -0.01626 -0.01224 -1.12306 D41 1.10409 0.00038 0.00473 0.00858 0.01326 1.11735 D42 -1.20481 -0.00102 0.00558 -0.00967 -0.00478 -1.20958 D43 3.12346 -0.00015 0.01168 -0.00372 0.00721 3.13067 D44 2.69884 0.00055 -0.01575 0.00034 -0.01548 2.68336 D45 -1.57798 0.00028 -0.01668 -0.00188 -0.01858 -1.59656 D46 0.52440 -0.00051 -0.01810 -0.00211 -0.02034 0.50406 D47 1.00091 -0.00142 -0.00085 -0.01681 -0.01751 0.98340 D48 3.00728 -0.00170 -0.00178 -0.01902 -0.02061 2.98667 D49 -1.17353 -0.00248 -0.00319 -0.01925 -0.02237 -1.19590 D50 -0.72397 0.00024 0.00836 -0.02573 -0.01758 -0.74154 D51 1.28241 -0.00004 0.00743 -0.02795 -0.02068 1.26173 D52 -2.89841 -0.00082 0.00602 -0.02818 -0.02243 -2.92084 D53 -0.00150 0.00001 0.00004 0.00196 0.00201 0.00050 D54 1.72624 -0.00145 -0.06177 -0.03318 -0.09730 1.62894 D55 -1.94248 0.00077 -0.00642 0.02837 0.02179 -1.92069 D56 -1.75042 0.00141 0.05891 0.02902 0.09024 -1.66018 D57 -0.02268 -0.00005 -0.00289 -0.00612 -0.00906 -0.03174 D58 2.59179 0.00217 0.05246 0.05543 0.11002 2.70181 D59 1.95186 -0.00092 0.00574 -0.02799 -0.02210 1.92976 D60 -2.60358 -0.00238 -0.05606 -0.06313 -0.12140 -2.72499 D61 0.01089 -0.00016 -0.00071 -0.00158 -0.00232 0.00857 D62 1.86572 -0.00049 0.03020 0.00464 0.03433 1.90005 D63 -2.84358 -0.00155 -0.02501 -0.02967 -0.05313 -2.89672 D64 -0.14622 0.00104 0.02244 0.02418 0.04623 -0.09999 D65 -1.85501 -0.00028 -0.02834 -0.00996 -0.03780 -1.89280 D66 0.12885 -0.00077 -0.02129 -0.02158 -0.04246 0.08638 D67 2.85196 0.00175 0.02734 0.03626 0.06185 2.91381 D68 0.00228 0.00000 0.00012 0.00151 0.00163 0.00391 D69 2.18455 0.00062 0.00375 0.00275 0.00654 2.19108 D70 -2.08567 0.00047 0.00115 0.00379 0.00501 -2.08065 D71 -2.18059 -0.00061 -0.00313 0.00083 -0.00233 -2.18292 D72 0.00167 0.00001 0.00050 0.00207 0.00258 0.00425 D73 2.01464 -0.00014 -0.00210 0.00311 0.00106 2.01570 D74 2.08946 -0.00044 -0.00060 0.00011 -0.00056 2.08891 D75 -2.01146 0.00018 0.00304 0.00136 0.00435 -2.00711 D76 0.00151 0.00003 0.00043 0.00239 0.00283 0.00434 D77 0.21914 -0.00120 -0.03505 -0.03450 -0.06928 0.14987 D78 2.24555 -0.00061 -0.03693 -0.03177 -0.06889 2.17666 D79 -1.81642 -0.00099 -0.03658 -0.03586 -0.07211 -1.88854 D80 -0.21276 0.00111 0.03455 0.03363 0.06791 -0.14485 D81 -2.23879 0.00052 0.03640 0.03068 0.06726 -2.17153 D82 1.82520 0.00088 0.03639 0.03438 0.07045 1.89565 Item Value Threshold Converged? Maximum Force 0.007660 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.199690 0.001800 NO RMS Displacement 0.043046 0.001200 NO Predicted change in Energy=-2.065893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523344 0.696836 1.230559 2 6 0 -1.157763 1.345750 0.211177 3 6 0 -1.138550 -1.389725 0.205074 4 6 0 -0.509814 -0.738380 1.223462 5 6 0 0.262630 0.710169 -1.343983 6 1 0 -0.276116 1.452488 -1.902986 7 6 0 0.290808 -0.674190 -1.366517 8 1 0 -0.232819 -1.421921 -1.930145 9 1 0 -0.975417 -2.457911 0.041052 10 1 0 -1.025262 2.421583 0.068815 11 6 0 -2.338204 -0.801448 -0.486100 12 1 0 -2.428408 -1.182240 -1.520672 13 1 0 -3.242448 -1.172107 0.045026 14 6 0 -2.351127 0.742015 -0.480338 15 1 0 -2.452146 1.129269 -1.511565 16 1 0 -3.259202 1.092903 0.057481 17 8 0 1.488402 1.200715 -0.842072 18 8 0 1.528047 -1.134735 -0.870994 19 6 0 2.255469 0.041088 -0.413863 20 1 0 0.156263 -1.261563 1.903937 21 1 0 0.129699 1.226302 1.918683 22 1 0 3.223320 0.064191 -0.926976 23 1 0 2.286486 0.026193 0.683305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364814 0.000000 3 C 2.404960 2.735549 0.000000 4 C 1.435297 2.405859 1.362598 0.000000 5 C 2.691876 2.200000 2.961830 3.047414 0.000000 6 H 3.232837 2.293116 3.642236 3.824813 1.074137 7 C 3.047517 2.944085 2.241640 2.711661 1.384829 8 H 3.816226 3.619501 2.319600 3.238702 2.266024 9 H 3.401724 3.811828 1.092949 2.138145 3.672576 10 H 2.139234 1.093270 3.815425 3.403566 2.565853 11 C 2.912987 2.547567 1.504314 2.503915 3.128144 12 H 3.837899 3.317315 2.164482 3.377615 3.294559 13 H 3.505990 3.273091 2.121170 3.007344 4.214010 14 C 2.503997 1.505592 2.546458 2.912891 2.752929 15 H 3.380313 2.165671 3.319294 3.839419 2.752042 16 H 3.002982 2.122169 3.268392 3.503176 3.809710 17 O 2.932032 2.851764 3.835071 3.466899 1.412469 18 O 3.461124 3.812804 2.886811 2.949020 2.286628 19 C 3.294833 3.707151 3.734926 3.306840 2.298738 20 H 2.179594 3.374935 2.139884 1.086474 3.801056 21 H 1.086422 2.141823 3.374686 2.179973 3.305912 22 H 4.369517 4.704431 4.735115 4.382327 3.058899 23 H 2.940135 3.718466 3.736897 2.948837 2.945117 6 7 8 9 10 6 H 0.000000 7 C 2.265384 0.000000 8 H 2.874864 1.072829 0.000000 9 H 4.422616 2.601199 2.347412 0.000000 10 H 2.321285 3.657326 4.404127 4.879827 0.000000 11 C 3.367492 2.775434 2.627337 2.208834 3.524156 12 H 3.423496 2.770563 2.246270 2.485458 4.181248 13 H 4.413885 3.837222 3.608542 2.606288 4.222688 14 C 2.614263 3.125823 3.357348 3.521925 2.209170 15 H 2.234455 3.285924 3.407227 4.178422 2.490717 16 H 3.587693 4.213426 4.408400 4.221874 2.599232 17 O 2.074236 2.285726 3.320350 4.498428 2.939174 18 O 3.318695 1.410108 2.074831 2.974887 4.477726 19 C 3.258598 2.297621 3.260534 4.109813 4.082025 20 H 4.695284 3.325504 3.857108 2.486420 4.281266 21 H 3.849806 3.798732 4.685934 4.280211 2.486894 22 H 3.889218 3.055819 3.893555 4.992741 4.959772 23 H 3.910262 2.945342 3.908203 4.150093 4.133179 11 12 13 14 15 11 C 0.000000 12 H 1.106109 0.000000 13 H 1.112268 1.764702 0.000000 14 C 1.543528 2.188841 2.175851 0.000000 15 H 2.189116 2.311650 2.888579 1.106164 0.000000 16 H 2.175381 2.890858 2.265106 1.112193 1.764814 17 O 4.333392 4.634693 5.366393 3.883715 3.997655 18 O 3.899631 4.009723 4.857789 4.326984 4.623633 19 C 4.670858 4.965910 5.648851 4.660090 4.954868 20 H 3.485161 4.291243 3.874892 3.998262 4.917878 21 H 3.998162 4.916722 4.542503 3.484872 4.294408 22 H 5.645728 5.817912 6.654275 5.633239 5.804054 23 H 4.841514 5.343039 5.693193 4.834658 5.337496 16 17 18 19 20 16 H 0.000000 17 O 4.833277 0.000000 18 O 5.361174 2.335966 0.000000 19 C 5.633833 1.454816 1.456253 0.000000 20 H 4.540739 3.921476 3.098084 3.387590 0.000000 21 H 3.868658 3.077093 3.913078 3.371113 2.488051 22 H 6.637054 2.075773 2.077139 1.095698 4.379330 23 H 5.681917 2.084038 2.082986 1.097707 2.772384 21 22 23 21 H 0.000000 22 H 4.361051 0.000000 23 H 2.760100 1.863358 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 -0.594734 -0.704534 -1.439772 2 6 0 -1.020186 -1.365354 -0.323965 3 6 0 -1.055663 1.369946 -0.313756 4 6 0 -0.609250 0.730664 -1.431211 5 6 0 0.645828 -0.699429 0.949198 6 1 0 0.232726 -1.452100 1.594646 7 6 0 0.649550 0.685237 0.970135 8 1 0 0.221934 1.422618 1.621578 9 1 0 -0.887152 2.441395 -0.179079 10 1 0 -0.842244 -2.438121 -0.211058 11 6 0 -2.097666 0.757889 0.582111 12 1 0 -2.006189 1.137704 1.616930 13 1 0 -3.090657 1.109489 0.225059 14 6 0 -2.080116 -0.785521 0.574449 15 1 0 -1.984303 -1.173815 1.605781 16 1 0 -3.063457 -1.155401 0.209480 17 8 0 1.769759 -1.165261 0.231669 18 8 0 1.766626 1.170538 0.259482 19 6 0 2.422628 0.009420 -0.325445 20 1 0 -0.088577 1.266738 -2.219850 21 1 0 -0.066918 -1.221163 -2.236527 22 1 0 3.467835 0.006588 0.003321 23 1 0 2.253568 0.023941 -1.409959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530113 1.0675189 0.9772313 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4074297361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001620 -0.003112 -0.000723 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970533946958E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9997 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 0.000828483 -0.000450274 0.001319045 2 6 -0.011712844 0.008508356 0.014955670 3 6 -0.010427207 -0.009555655 0.012378706 4 6 0.001251296 0.001000697 0.001808241 5 6 0.013883648 -0.016087768 -0.016936881 6 1 0.001968201 -0.001035054 0.000335536 7 6 0.011712055 0.016884819 -0.014989780 8 1 0.001735377 0.000820580 0.000782194 9 1 -0.001268456 0.001067195 0.000716948 10 1 -0.000956709 -0.001111081 0.000522781 11 6 -0.001140857 0.001067108 -0.000875587 12 1 -0.000253640 0.000053419 -0.000020964 13 1 0.000045683 -0.000199610 -0.000170619 14 6 -0.001244396 -0.000996881 -0.000759323 15 1 -0.000312561 -0.000109111 0.000030433 16 1 0.000074586 0.000239048 -0.000149832 17 8 -0.002253894 -0.001856795 0.000158645 18 8 -0.002296688 0.001935582 0.000248685 19 6 0.000141990 -0.000218545 -0.000031870 20 1 -0.000056438 0.000420608 0.000521503 21 1 -0.000146163 -0.000433426 0.000416105 22 1 0.000389235 -0.000000481 -0.000429008 23 1 0.000039300 0.000057270 0.000169370 ------------------------------------------------------------------- Cartesian Forces: Max 0.016936881 RMS 0.005673471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021733710 RMS 0.002590516 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.79D-03 DEPred=-2.07D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.7113D+00 1.1021D+00 Trust test= 8.64D-01 RLast= 3.67D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00517 0.01109 0.01368 0.01628 Eigenvalues --- 0.01648 0.01786 0.02013 0.02173 0.02744 Eigenvalues --- 0.02774 0.03172 0.03380 0.04151 0.04372 Eigenvalues --- 0.04814 0.05160 0.06157 0.07109 0.07222 Eigenvalues --- 0.07593 0.07844 0.07942 0.08075 0.08441 Eigenvalues --- 0.08532 0.10163 0.10681 0.11064 0.11444 Eigenvalues --- 0.11696 0.12220 0.13041 0.14978 0.15484 Eigenvalues --- 0.15844 0.20066 0.20450 0.25086 0.25708 Eigenvalues --- 0.27341 0.28743 0.30744 0.32825 0.32905 Eigenvalues --- 0.33011 0.33034 0.33194 0.33272 0.33385 Eigenvalues --- 0.33488 0.33799 0.33873 0.35990 0.36218 Eigenvalues --- 0.36341 0.36407 0.39370 0.40325 0.45183 Eigenvalues --- 0.540341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40619696D-04 EMin= 3.28715569D-03 Quartic linear search produced a step of -0.04387. Iteration 1 RMS(Cart)= 0.00881202 RMS(Int)= 0.00005159 Iteration 2 RMS(Cart)= 0.00005560 RMS(Int)= 0.00003413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003413 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57912 0.00200 0.00069 0.00563 0.00631 2.58544 R2 2.71232 -0.00016 -0.00124 0.00218 0.00094 2.71326 R3 2.05304 -0.00004 0.00008 -0.00038 -0.00030 2.05274 R4 4.15740 0.02173 0.00000 0.00000 0.00000 4.15740 R5 2.06598 -0.00128 -0.00033 -0.00270 -0.00304 2.06294 R6 2.84516 0.00180 -0.00005 0.00558 0.00552 2.85068 R7 2.57494 0.00286 0.00079 0.00798 0.00878 2.58371 R8 4.23609 0.02003 0.00000 0.00000 0.00000 4.23609 R9 2.06537 -0.00134 -0.00034 -0.00294 -0.00328 2.06210 R10 2.84274 0.00177 -0.00004 0.00571 0.00566 2.84840 R11 2.05314 0.00009 0.00008 -0.00006 0.00002 2.05315 R12 2.02982 -0.00188 -0.00015 -0.00438 -0.00453 2.02530 R13 2.61695 -0.01064 -0.00067 -0.02688 -0.02754 2.58941 R14 2.66918 -0.00159 -0.00017 -0.00267 -0.00284 2.66634 R15 2.02735 -0.00183 -0.00015 -0.00420 -0.00435 2.02300 R16 2.66472 -0.00158 -0.00024 -0.00244 -0.00269 2.66203 R17 2.09024 0.00002 0.00014 -0.00082 -0.00069 2.08956 R18 2.10188 -0.00005 0.00002 -0.00070 -0.00067 2.10121 R19 2.91685 -0.00035 0.00023 -0.00374 -0.00354 2.91331 R20 2.09035 -0.00004 0.00014 -0.00103 -0.00089 2.08946 R21 2.10174 -0.00006 0.00001 -0.00065 -0.00065 2.10109 R22 2.74920 -0.00164 -0.00004 -0.00281 -0.00283 2.74637 R23 2.75192 -0.00182 -0.00003 -0.00336 -0.00337 2.74855 R24 2.07057 0.00054 -0.00019 0.00258 0.00239 2.07296 R25 2.07437 0.00017 0.00006 0.00043 0.00049 2.07485 A1 2.06704 -0.00003 -0.00007 -0.00135 -0.00143 2.06560 A2 2.11855 0.00058 -0.00042 0.00629 0.00587 2.12443 A3 2.07692 -0.00050 0.00061 -0.00397 -0.00337 2.07355 A4 1.66142 0.00038 -0.00137 0.01272 0.01132 1.67274 A5 2.10458 0.00010 -0.00049 0.00303 0.00244 2.10702 A6 2.11862 0.00003 -0.00008 -0.00011 -0.00018 2.11845 A7 1.68504 0.00029 -0.00097 0.01195 0.01096 1.69600 A8 1.64208 -0.00036 0.00218 -0.01273 -0.01053 1.63155 A9 2.01624 -0.00024 0.00064 -0.00684 -0.00620 2.01004 A10 1.64805 0.00037 -0.00124 0.01053 0.00926 1.65731 A11 2.10654 0.00025 -0.00050 0.00383 0.00321 2.10974 A12 2.12285 -0.00015 -0.00012 -0.00018 -0.00028 2.12257 A13 1.68261 0.00029 -0.00110 0.01634 0.01520 1.69782 A14 1.63239 -0.00026 0.00223 -0.01463 -0.01237 1.62001 A15 2.01781 -0.00022 0.00066 -0.00725 -0.00657 2.01124 A16 2.06842 -0.00016 -0.00011 -0.00132 -0.00143 2.06698 A17 2.07624 -0.00048 0.00060 -0.00425 -0.00365 2.07259 A18 2.11858 0.00068 -0.00036 0.00644 0.00607 2.12465 A19 1.41456 0.00094 0.00319 0.00067 0.00375 1.41832 A20 1.88961 -0.00047 0.00010 0.00137 0.00146 1.89107 A21 1.78112 -0.00099 0.00090 -0.01471 -0.01382 1.76729 A22 2.33587 -0.00017 -0.00176 0.00763 0.00598 2.34185 A23 1.96079 -0.00073 -0.00016 -0.00624 -0.00627 1.95452 A24 1.91272 0.00098 -0.00010 0.00264 0.00253 1.91525 A25 1.86995 0.00038 -0.00017 0.00597 0.00581 1.87576 A26 1.40467 0.00025 0.00368 -0.00749 -0.00393 1.40074 A27 1.78119 -0.00117 0.00084 -0.01550 -0.01468 1.76651 A28 2.33971 0.00005 -0.00179 0.00986 0.00820 2.34791 A29 1.91625 0.00076 -0.00004 0.00232 0.00229 1.91854 A30 1.96625 -0.00076 -0.00014 -0.00680 -0.00686 1.95939 A31 1.93923 0.00012 0.00002 0.00136 0.00138 1.94060 A32 1.87403 -0.00012 0.00013 -0.00114 -0.00101 1.87302 A33 1.97796 0.00011 -0.00022 0.00045 0.00023 1.97819 A34 1.83963 -0.00009 0.00004 -0.00175 -0.00171 1.83793 A35 1.92523 -0.00002 -0.00005 -0.00049 -0.00054 1.92469 A36 1.90143 -0.00002 0.00010 0.00141 0.00151 1.90294 A37 1.97802 0.00014 -0.00021 0.00026 0.00004 1.97806 A38 1.93926 0.00020 -0.00001 0.00180 0.00180 1.94106 A39 1.87396 -0.00020 0.00016 -0.00146 -0.00130 1.87266 A40 1.92555 -0.00014 -0.00006 -0.00086 -0.00093 1.92462 A41 1.90088 0.00009 0.00011 0.00194 0.00207 1.90294 A42 1.83982 -0.00010 0.00003 -0.00184 -0.00181 1.83802 A43 1.86015 0.00046 0.00006 0.00275 0.00278 1.86293 A44 1.85968 0.00063 0.00007 0.00294 0.00297 1.86264 A45 1.86276 -0.00278 -0.00066 -0.00683 -0.00751 1.85525 A46 1.88714 0.00071 0.00018 0.00099 0.00115 1.88829 A47 1.89643 0.00047 0.00015 0.00043 0.00060 1.89703 A48 1.88731 0.00072 0.00020 0.00073 0.00091 1.88821 A49 1.89327 0.00054 0.00013 0.00143 0.00158 1.89485 A50 2.03018 0.00005 -0.00007 0.00235 0.00228 2.03246 D1 -1.17016 0.00021 -0.00086 0.01037 0.00950 -1.16066 D2 -2.92873 -0.00038 0.00120 -0.01221 -0.01105 -2.93977 D3 0.54031 0.00003 0.00085 0.00327 0.00411 0.54442 D4 1.75212 0.00038 -0.00014 0.01488 0.01475 1.76687 D5 -0.00645 -0.00022 0.00191 -0.00770 -0.00580 -0.01225 D6 -2.82060 0.00020 0.00157 0.00778 0.00936 -2.81124 D7 -0.00792 0.00001 0.00005 -0.00007 -0.00002 -0.00794 D8 2.92347 0.00035 0.00071 0.00523 0.00593 2.92939 D9 -2.93553 -0.00029 -0.00053 -0.00578 -0.00629 -2.94182 D10 -0.00414 0.00005 0.00013 -0.00048 -0.00035 -0.00449 D11 -2.94343 0.00008 -0.00005 0.00316 0.00307 -2.94036 D12 1.01252 0.00002 0.00073 -0.00524 -0.00456 1.00795 D13 -1.00445 -0.00043 0.00037 -0.00186 -0.00154 -1.00599 D14 -0.82030 0.00031 -0.00092 0.01080 0.00991 -0.81038 D15 3.13564 0.00025 -0.00014 0.00240 0.00228 3.13792 D16 1.11868 -0.00020 -0.00050 0.00578 0.00530 1.12398 D17 1.20942 0.00005 -0.00007 0.00341 0.00332 1.21274 D18 -1.11783 -0.00001 0.00071 -0.00500 -0.00431 -1.12214 D19 -3.13480 -0.00046 0.00035 -0.00162 -0.00129 -3.13609 D20 -0.51333 -0.00012 -0.00076 -0.00527 -0.00603 -0.51936 D21 -2.69312 -0.00020 -0.00051 -0.00576 -0.00626 -2.69938 D22 1.58659 -0.00007 -0.00064 -0.00367 -0.00431 1.58228 D23 1.20788 0.00011 -0.00103 0.00176 0.00072 1.20860 D24 -0.97191 0.00004 -0.00078 0.00128 0.00049 -0.97142 D25 -2.97539 0.00017 -0.00091 0.00336 0.00244 -2.97294 D26 2.94012 0.00022 -0.00090 0.00780 0.00687 2.94699 D27 0.76032 0.00015 -0.00065 0.00731 0.00664 0.76697 D28 -1.24315 0.00027 -0.00078 0.00939 0.00860 -1.23456 D29 1.16412 -0.00010 0.00088 -0.01199 -0.01109 1.15303 D30 -1.76195 -0.00030 0.00009 -0.01605 -0.01597 -1.77791 D31 2.91195 0.00052 -0.00124 0.01446 0.01325 2.92520 D32 -0.01412 0.00032 -0.00203 0.01040 0.00838 -0.00574 D33 -0.52715 -0.00001 -0.00096 -0.00126 -0.00222 -0.52937 D34 2.82997 -0.00021 -0.00175 -0.00533 -0.00709 2.82287 D35 -1.01415 0.00011 -0.00057 0.00399 0.00348 -1.01067 D36 2.94210 -0.00003 0.00022 -0.00472 -0.00443 2.93767 D37 0.99917 0.00059 -0.00030 0.00200 0.00172 1.00089 D38 -3.13638 -0.00025 0.00027 -0.00442 -0.00418 -3.14056 D39 0.81987 -0.00040 0.00106 -0.01312 -0.01209 0.80778 D40 -1.12306 0.00022 0.00054 -0.00641 -0.00594 -1.12901 D41 1.11735 -0.00002 -0.00058 0.00319 0.00264 1.11999 D42 -1.20958 -0.00017 0.00021 -0.00552 -0.00527 -1.21485 D43 3.13067 0.00045 -0.00032 0.00119 0.00088 3.13155 D44 2.68336 0.00019 0.00068 0.00076 0.00144 2.68479 D45 -1.59656 0.00008 0.00082 -0.00126 -0.00045 -1.59701 D46 0.50406 0.00004 0.00089 -0.00001 0.00088 0.50494 D47 0.98340 -0.00007 0.00077 -0.00246 -0.00169 0.98171 D48 2.98667 -0.00018 0.00090 -0.00449 -0.00358 2.98309 D49 -1.19590 -0.00022 0.00098 -0.00323 -0.00225 -1.19814 D50 -0.74154 -0.00024 0.00077 -0.01249 -0.01171 -0.75326 D51 1.26173 -0.00035 0.00091 -0.01452 -0.01360 1.24813 D52 -2.92084 -0.00039 0.00098 -0.01327 -0.01227 -2.93310 D53 0.00050 0.00004 -0.00009 0.00129 0.00120 0.00170 D54 1.62894 0.00080 0.00427 0.00001 0.00434 1.63328 D55 -1.92069 0.00085 -0.00096 0.01521 0.01428 -1.90641 D56 -1.66018 -0.00079 -0.00396 -0.00423 -0.00826 -1.66843 D57 -0.03174 -0.00003 0.00040 -0.00551 -0.00511 -0.03685 D58 2.70181 0.00003 -0.00483 0.00969 0.00482 2.70664 D59 1.92976 -0.00088 0.00097 -0.01392 -0.01298 1.91679 D60 -2.72499 -0.00012 0.00533 -0.01519 -0.00983 -2.73482 D61 0.00857 -0.00007 0.00010 0.00001 0.00010 0.00867 D62 1.90005 -0.00053 -0.00151 0.00853 0.00706 1.90711 D63 -2.89672 -0.00002 0.00233 0.00233 0.00468 -2.89204 D64 -0.09999 0.00010 -0.00203 0.01312 0.01115 -0.08883 D65 -1.89280 -0.00015 0.00166 -0.01327 -0.01166 -1.90447 D66 0.08638 0.00001 0.00186 -0.01312 -0.01132 0.07507 D67 2.91381 0.00017 -0.00271 0.00232 -0.00043 2.91338 D68 0.00391 -0.00002 -0.00007 0.00295 0.00287 0.00678 D69 2.19108 0.00023 -0.00029 0.00486 0.00456 2.19565 D70 -2.08065 0.00009 -0.00022 0.00328 0.00306 -2.07760 D71 -2.18292 -0.00025 0.00010 0.00119 0.00130 -2.18162 D72 0.00425 0.00000 -0.00011 0.00310 0.00299 0.00724 D73 2.01570 -0.00014 -0.00005 0.00153 0.00148 2.01718 D74 2.08891 -0.00012 0.00002 0.00276 0.00279 2.09169 D75 -2.00711 0.00014 -0.00019 0.00467 0.00448 -2.00263 D76 0.00434 -0.00001 -0.00012 0.00309 0.00297 0.00731 D77 0.14987 -0.00043 0.00304 -0.02168 -0.01859 0.13128 D78 2.17666 -0.00067 0.00302 -0.02384 -0.02080 2.15586 D79 -1.88854 0.00018 0.00316 -0.01995 -0.01678 -1.90531 D80 -0.14485 0.00036 -0.00298 0.02163 0.01860 -0.12625 D81 -2.17153 0.00060 -0.00295 0.02362 0.02065 -2.15088 D82 1.89565 -0.00029 -0.00309 0.01926 0.01615 1.91180 Item Value Threshold Converged? Maximum Force 0.009172 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.039945 0.001800 NO RMS Displacement 0.008817 0.001200 NO Predicted change in Energy=-3.279459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521994 0.696516 1.240932 2 6 0 -1.150477 1.345302 0.213346 3 6 0 -1.132678 -1.391040 0.206921 4 6 0 -0.508839 -0.739203 1.234191 5 6 0 0.257345 0.703825 -1.350797 6 1 0 -0.275679 1.448821 -1.907120 7 6 0 0.284362 -0.666009 -1.371459 8 1 0 -0.235902 -1.418797 -1.927033 9 1 0 -0.981469 -2.459975 0.047976 10 1 0 -1.027354 2.421102 0.074702 11 6 0 -2.330546 -0.800545 -0.491942 12 1 0 -2.416068 -1.179226 -1.527297 13 1 0 -3.237066 -1.173599 0.032844 14 6 0 -2.343817 0.741034 -0.484089 15 1 0 -2.443413 1.128557 -1.514847 16 1 0 -3.252651 1.093045 0.050996 17 8 0 1.477604 1.196828 -0.842128 18 8 0 1.515653 -1.129520 -0.868003 19 6 0 2.252147 0.041888 -0.419834 20 1 0 0.149103 -1.259045 1.925075 21 1 0 0.122776 1.222575 1.939148 22 1 0 3.214201 0.063601 -0.946432 23 1 0 2.295266 0.029146 0.677209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368154 0.000000 3 C 2.408320 2.736407 0.000000 4 C 1.435795 2.408107 1.367242 0.000000 5 C 2.706378 2.200000 2.957551 3.058027 0.000000 6 H 3.246054 2.296163 3.642585 3.835315 1.071741 7 C 3.054713 2.935258 2.241641 2.724690 1.370256 8 H 3.820000 3.613573 2.314894 3.244946 2.254078 9 H 3.405539 3.812616 1.091215 2.142789 3.674352 10 H 2.142354 1.091663 3.815888 3.405995 2.575177 11 C 2.918031 2.548461 1.507309 2.510361 3.114152 12 H 3.843048 3.317349 2.167825 3.384813 3.274779 13 H 3.511186 3.275866 2.122742 3.012500 4.201201 14 C 2.509326 1.508514 2.547565 2.917315 2.742009 15 H 3.387156 2.169173 3.321276 3.845557 2.738869 16 H 3.004941 2.123470 3.269446 3.505080 3.799551 17 O 2.930502 2.835997 3.822451 3.464862 1.410966 18 O 3.454565 3.795037 2.870106 2.944509 2.275430 19 C 3.298870 3.698331 3.728692 3.311940 2.298714 20 H 2.177760 3.376617 2.147659 1.086483 3.820460 21 H 1.086265 2.148168 3.377537 2.178181 3.333308 22 H 4.375419 4.694492 4.726686 4.388695 3.052277 23 H 2.949596 3.717604 3.740174 2.960337 2.953154 6 7 8 9 10 6 H 0.000000 7 C 2.252350 0.000000 8 H 2.867963 1.070527 0.000000 9 H 4.427101 2.614467 2.353844 0.000000 10 H 2.331944 3.652702 4.402063 4.881366 0.000000 11 C 3.359293 2.762135 2.613284 2.205726 3.521137 12 H 3.410596 2.753180 2.229418 2.485936 4.178193 13 H 4.405719 3.824940 3.592801 2.596673 4.219770 14 C 2.608289 3.110388 3.345184 3.519310 2.206344 15 H 2.226099 3.268299 3.395882 4.178188 2.490494 16 H 3.580944 4.198584 4.395762 4.216898 2.591572 17 O 2.066811 2.274682 3.309776 4.495724 2.935002 18 O 3.307034 1.408683 2.067165 2.974012 4.467941 19 C 3.252904 2.297583 3.255094 4.115148 4.081710 20 H 4.711549 3.352182 3.874595 2.498786 4.283855 21 H 3.873465 3.814836 4.696046 4.284515 2.497083 22 H 3.875696 3.049088 3.881018 4.996092 4.958963 23 H 3.912031 2.953644 3.909658 4.162770 4.138148 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.111912 1.762983 0.000000 14 C 1.541656 2.186527 2.175070 0.000000 15 H 2.186437 2.307979 2.885334 1.105692 0.000000 16 H 2.175028 2.890346 2.266771 1.111849 1.762950 17 O 4.314410 4.612567 5.349075 3.865125 3.978892 18 O 3.878517 3.986925 4.837541 4.306027 4.603425 19 C 4.660040 4.950740 5.640371 4.649281 4.942488 20 H 3.492972 4.301784 3.879946 4.002378 4.924920 21 H 4.002749 4.922461 4.545787 3.491137 4.303980 22 H 5.630056 5.794994 6.641423 5.618206 5.784965 23 H 4.842875 5.340101 5.698114 4.834923 5.335624 16 17 18 19 20 16 H 0.000000 17 O 4.814951 0.000000 18 O 5.340513 2.326803 0.000000 19 C 5.624003 1.453319 1.454468 0.000000 20 H 4.540532 3.931111 3.112157 3.407906 0.000000 21 H 3.869806 3.093819 3.918233 3.390139 2.481799 22 H 6.623805 2.076259 2.077199 1.096961 4.403382 23 H 5.683608 2.083371 2.082783 1.097964 2.796895 21 22 23 21 H 0.000000 22 H 4.384826 0.000000 23 H 2.781452 1.865968 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 -0.596180 -0.701127 -1.450933 2 6 0 -1.011544 -1.364903 -0.329005 3 6 0 -1.051235 1.371159 -0.311390 4 6 0 -0.612636 0.734524 -1.439077 5 6 0 0.645273 -0.694755 0.953903 6 1 0 0.239342 -1.452000 1.594549 7 6 0 0.646399 0.675314 0.976552 8 1 0 0.220925 1.415771 1.622092 9 1 0 -0.896273 2.442944 -0.177176 10 1 0 -0.842164 -2.437925 -0.221012 11 6 0 -2.087729 0.753600 0.592092 12 1 0 -1.989959 1.128947 1.627578 13 1 0 -3.082871 1.107365 0.244398 14 6 0 -2.069333 -0.787887 0.578602 15 1 0 -1.969896 -1.178862 1.608071 16 1 0 -3.053173 -1.159049 0.217348 17 8 0 1.761767 -1.160191 0.227516 18 8 0 1.754290 1.166396 0.258357 19 6 0 2.420904 0.012022 -0.323472 20 1 0 -0.103813 1.269589 -2.236102 21 1 0 -0.079339 -1.211990 -2.258315 22 1 0 3.463463 0.010730 0.017691 23 1 0 2.261796 0.027155 -1.409742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477623 1.0708747 0.9837115 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6508574764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001249 -0.000535 -0.000479 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995995378133E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9997 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 -0.001149869 0.000420779 -0.002282349 2 6 -0.012412226 0.006016771 0.017879492 3 6 -0.010585610 -0.006148014 0.016546785 4 6 -0.001375521 -0.000719458 -0.002766822 5 6 0.012852867 -0.002352517 -0.016386229 6 1 0.000727709 0.000328837 -0.000497044 7 6 0.011404231 0.002855083 -0.014837227 8 1 0.000689788 -0.000431984 -0.000341552 9 1 -0.000295937 0.000719341 0.000599189 10 1 -0.000114096 -0.000682438 0.000380809 11 6 -0.000022614 0.000182284 0.000376850 12 1 -0.000077948 -0.000195122 -0.000111763 13 1 -0.000030277 -0.000224940 0.000020581 14 6 -0.000083271 -0.000156308 0.000334285 15 1 -0.000119241 0.000184009 -0.000096513 16 1 -0.000003008 0.000222486 0.000047920 17 8 0.000284868 0.001341159 0.000723706 18 8 0.000310127 -0.001251288 0.000747269 19 6 0.000411568 -0.000112308 0.000042499 20 1 -0.000310006 -0.000020546 -0.000185304 21 1 -0.000259172 0.000000173 -0.000181084 22 1 0.000025380 0.000000901 0.000001775 23 1 0.000132262 0.000023099 -0.000015270 ------------------------------------------------------------------- Cartesian Forces: Max 0.017879492 RMS 0.005045876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021401081 RMS 0.002429926 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.55D-04 DEPred=-3.28D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.7113D+00 2.7911D-01 Trust test= 7.76D-01 RLast= 9.30D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00515 0.01030 0.01359 0.01622 Eigenvalues --- 0.01642 0.01774 0.02101 0.02198 0.02523 Eigenvalues --- 0.02778 0.03154 0.03372 0.03857 0.04398 Eigenvalues --- 0.04811 0.05129 0.05828 0.07108 0.07365 Eigenvalues --- 0.07564 0.07721 0.08059 0.08265 0.08527 Eigenvalues --- 0.08583 0.10211 0.10777 0.11067 0.11387 Eigenvalues --- 0.11644 0.12273 0.13018 0.14977 0.15485 Eigenvalues --- 0.15820 0.20073 0.20384 0.25451 0.25703 Eigenvalues --- 0.27945 0.28750 0.31722 0.32539 0.32901 Eigenvalues --- 0.33011 0.33194 0.33263 0.33321 0.33385 Eigenvalues --- 0.33671 0.33798 0.33877 0.36081 0.36218 Eigenvalues --- 0.36345 0.36916 0.39383 0.44521 0.53725 Eigenvalues --- 0.552491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35434382D-04 EMin= 3.28540656D-03 Quartic linear search produced a step of -0.18007. Iteration 1 RMS(Cart)= 0.00390964 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58544 -0.00250 -0.00114 -0.00357 -0.00471 2.58073 R2 2.71326 0.00056 -0.00017 -0.00093 -0.00110 2.71216 R3 2.05274 -0.00027 0.00005 -0.00062 -0.00057 2.05217 R4 4.15740 0.02140 0.00000 0.00000 0.00000 4.15740 R5 2.06294 -0.00073 0.00055 -0.00300 -0.00246 2.06049 R6 2.85068 0.00041 -0.00099 0.00380 0.00280 2.85348 R7 2.58371 -0.00301 -0.00158 -0.00403 -0.00561 2.57810 R8 4.23609 0.01996 0.00000 0.00000 0.00000 4.23609 R9 2.06210 -0.00083 0.00059 -0.00335 -0.00276 2.05934 R10 2.84840 0.00046 -0.00102 0.00391 0.00289 2.85129 R11 2.05315 -0.00030 0.00000 -0.00055 -0.00055 2.05261 R12 2.02530 0.00012 0.00082 -0.00170 -0.00088 2.02441 R13 2.58941 0.00228 0.00496 0.00278 0.00775 2.59716 R14 2.66634 0.00085 0.00051 0.00070 0.00122 2.66756 R15 2.02300 0.00015 0.00078 -0.00154 -0.00075 2.02225 R16 2.66203 0.00084 0.00048 0.00067 0.00116 2.66319 R17 2.08956 0.00018 0.00012 0.00035 0.00047 2.09003 R18 2.10121 0.00011 0.00012 0.00015 0.00027 2.10148 R19 2.91331 0.00134 0.00064 0.00053 0.00116 2.91447 R20 2.08946 0.00017 0.00016 0.00024 0.00040 2.08986 R21 2.10109 0.00010 0.00012 0.00012 0.00023 2.10132 R22 2.74637 0.00107 0.00051 0.00067 0.00118 2.74755 R23 2.74855 0.00097 0.00061 0.00024 0.00084 2.74939 R24 2.07296 0.00002 -0.00043 0.00094 0.00051 2.07346 R25 2.07485 -0.00001 -0.00009 0.00021 0.00012 2.07498 A1 2.06560 0.00094 0.00026 0.00133 0.00159 2.06720 A2 2.12443 -0.00060 -0.00106 0.00003 -0.00103 2.12340 A3 2.07355 -0.00022 0.00061 -0.00065 -0.00005 2.07350 A4 1.67274 0.00008 -0.00204 0.00401 0.00198 1.67472 A5 2.10702 0.00046 -0.00044 0.00027 -0.00016 2.10686 A6 2.11845 -0.00110 0.00003 -0.00216 -0.00213 2.11632 A7 1.69600 -0.00084 -0.00197 0.00555 0.00358 1.69958 A8 1.63155 0.00103 0.00190 -0.00121 0.00069 1.63224 A9 2.01004 0.00054 0.00112 -0.00090 0.00021 2.01024 A10 1.65731 0.00024 -0.00167 0.00273 0.00106 1.65837 A11 2.10974 0.00040 -0.00058 0.00016 -0.00041 2.10934 A12 2.12257 -0.00109 0.00005 -0.00181 -0.00177 2.12080 A13 1.69782 -0.00092 -0.00274 0.00954 0.00681 1.70463 A14 1.62001 0.00108 0.00223 -0.00253 -0.00030 1.61971 A15 2.01124 0.00056 0.00118 -0.00127 -0.00011 2.01113 A16 2.06698 0.00108 0.00026 0.00146 0.00172 2.06871 A17 2.07259 -0.00024 0.00066 -0.00070 -0.00004 2.07255 A18 2.12465 -0.00072 -0.00109 -0.00010 -0.00120 2.12346 A19 1.41832 0.00136 -0.00068 0.01158 0.01089 1.42921 A20 1.89107 -0.00188 -0.00026 -0.00181 -0.00207 1.88900 A21 1.76729 0.00043 0.00249 -0.00927 -0.00680 1.76049 A22 2.34185 0.00026 -0.00108 0.00423 0.00313 2.34498 A23 1.95452 -0.00022 0.00113 -0.00487 -0.00372 1.95080 A24 1.91525 0.00006 -0.00046 -0.00050 -0.00097 1.91428 A25 1.87576 -0.00124 -0.00105 0.00154 0.00049 1.87625 A26 1.40074 0.00097 0.00071 0.00663 0.00732 1.40806 A27 1.76651 0.00022 0.00264 -0.00997 -0.00733 1.75918 A28 2.34791 0.00032 -0.00148 0.00589 0.00439 2.35230 A29 1.91854 -0.00005 -0.00041 -0.00065 -0.00106 1.91748 A30 1.95939 -0.00022 0.00124 -0.00544 -0.00417 1.95522 A31 1.94060 -0.00013 -0.00025 0.00068 0.00043 1.94103 A32 1.87302 -0.00016 0.00018 -0.00131 -0.00113 1.87189 A33 1.97819 0.00021 -0.00004 -0.00014 -0.00018 1.97800 A34 1.83793 -0.00002 0.00031 -0.00183 -0.00153 1.83640 A35 1.92469 0.00051 0.00010 0.00080 0.00090 1.92559 A36 1.90294 -0.00047 -0.00027 0.00165 0.00138 1.90431 A37 1.97806 0.00012 -0.00001 -0.00054 -0.00055 1.97751 A38 1.94106 -0.00005 -0.00032 0.00124 0.00091 1.94197 A39 1.87266 -0.00017 0.00023 -0.00163 -0.00140 1.87127 A40 1.92462 0.00048 0.00017 0.00075 0.00092 1.92554 A41 1.90294 -0.00038 -0.00037 0.00188 0.00150 1.90445 A42 1.83802 -0.00004 0.00033 -0.00183 -0.00151 1.83651 A43 1.86293 -0.00038 -0.00050 0.00165 0.00114 1.86407 A44 1.86264 -0.00029 -0.00053 0.00185 0.00131 1.86395 A45 1.85525 0.00075 0.00135 -0.00022 0.00112 1.85637 A46 1.88829 0.00003 -0.00021 0.00024 0.00004 1.88833 A47 1.89703 -0.00035 -0.00011 -0.00026 -0.00037 1.89666 A48 1.88821 0.00005 -0.00016 0.00015 -0.00001 1.88821 A49 1.89485 -0.00033 -0.00028 0.00039 0.00011 1.89496 A50 2.03246 -0.00006 -0.00041 -0.00031 -0.00072 2.03174 D1 -1.16066 -0.00133 -0.00171 0.00159 -0.00012 -1.16078 D2 -2.93977 -0.00048 0.00199 -0.00758 -0.00558 -2.94536 D3 0.54442 -0.00026 -0.00074 0.00227 0.00154 0.54596 D4 1.76687 -0.00072 -0.00266 0.00533 0.00267 1.76954 D5 -0.01225 0.00013 0.00104 -0.00383 -0.00279 -0.01504 D6 -2.81124 0.00035 -0.00169 0.00602 0.00433 -2.80691 D7 -0.00794 0.00001 0.00000 0.00059 0.00059 -0.00735 D8 2.92939 0.00060 -0.00107 0.00409 0.00303 2.93242 D9 -2.94182 -0.00053 0.00113 -0.00312 -0.00199 -2.94381 D10 -0.00449 0.00006 0.00006 0.00038 0.00044 -0.00404 D11 -2.94036 -0.00020 -0.00055 0.00361 0.00307 -2.93728 D12 1.00795 -0.00071 0.00082 -0.00430 -0.00346 1.00449 D13 -1.00599 -0.00025 0.00028 0.00123 0.00150 -1.00449 D14 -0.81038 0.00012 -0.00179 0.00584 0.00406 -0.80632 D15 3.13792 -0.00038 -0.00041 -0.00206 -0.00247 3.13545 D16 1.12398 0.00007 -0.00096 0.00347 0.00249 1.12647 D17 1.21274 0.00074 -0.00060 0.00544 0.00485 1.21759 D18 -1.12214 0.00023 0.00078 -0.00246 -0.00168 -1.12382 D19 -3.13609 0.00068 0.00023 0.00307 0.00329 -3.13280 D20 -0.51936 0.00053 0.00109 -0.00325 -0.00216 -0.52152 D21 -2.69938 -0.00016 0.00113 -0.00482 -0.00369 -2.70308 D22 1.58228 0.00001 0.00078 -0.00235 -0.00157 1.58071 D23 1.20860 0.00110 -0.00013 0.00039 0.00027 1.20887 D24 -0.97142 0.00040 -0.00009 -0.00118 -0.00127 -0.97269 D25 -2.97294 0.00057 -0.00044 0.00129 0.00086 -2.97209 D26 2.94699 0.00074 -0.00124 0.00586 0.00462 2.95161 D27 0.76697 0.00004 -0.00120 0.00428 0.00309 0.77006 D28 -1.23456 0.00021 -0.00155 0.00676 0.00521 -1.22935 D29 1.15303 0.00149 0.00200 -0.00331 -0.00131 1.15172 D30 -1.77791 0.00082 0.00288 -0.00686 -0.00398 -1.78189 D31 2.92520 0.00064 -0.00239 0.00973 0.00734 2.93254 D32 -0.00574 -0.00004 -0.00151 0.00618 0.00467 -0.00107 D33 -0.52937 0.00023 0.00040 -0.00174 -0.00134 -0.53071 D34 2.82287 -0.00044 0.00128 -0.00529 -0.00401 2.81886 D35 -1.01067 0.00067 -0.00063 0.00166 0.00102 -1.00965 D36 2.93767 0.00015 0.00080 -0.00643 -0.00565 2.93203 D37 1.00089 0.00025 -0.00031 -0.00290 -0.00320 0.99769 D38 -3.14056 0.00038 0.00075 -0.00080 -0.00004 -3.14060 D39 0.80778 -0.00014 0.00218 -0.00889 -0.00671 0.80107 D40 -1.12901 -0.00004 0.00107 -0.00536 -0.00426 -1.13327 D41 1.11999 -0.00026 -0.00048 -0.00020 -0.00068 1.11931 D42 -1.21485 -0.00078 0.00095 -0.00829 -0.00735 -1.22220 D43 3.13155 -0.00068 -0.00016 -0.00476 -0.00491 3.12664 D44 2.68479 0.00029 -0.00026 0.00103 0.00077 2.68556 D45 -1.59701 0.00010 0.00008 -0.00155 -0.00147 -1.59848 D46 0.50494 -0.00046 -0.00016 -0.00047 -0.00063 0.50431 D47 0.98171 -0.00053 0.00031 -0.00037 -0.00006 0.98164 D48 2.98309 -0.00071 0.00065 -0.00295 -0.00230 2.98078 D49 -1.19814 -0.00128 0.00040 -0.00187 -0.00146 -1.19961 D50 -0.75326 -0.00010 0.00211 -0.00959 -0.00748 -0.76074 D51 1.24813 -0.00029 0.00245 -0.01217 -0.00972 1.23840 D52 -2.93310 -0.00085 0.00221 -0.01109 -0.00888 -2.94199 D53 0.00170 -0.00004 -0.00022 0.00158 0.00136 0.00306 D54 1.63328 0.00024 -0.00078 0.01497 0.01420 1.64748 D55 -1.90641 0.00035 -0.00257 0.01268 0.01010 -1.89631 D56 -1.66843 -0.00024 0.00149 -0.01531 -0.01384 -1.68228 D57 -0.03685 0.00004 0.00092 -0.00192 -0.00100 -0.03786 D58 2.70664 0.00015 -0.00087 -0.00422 -0.00510 2.70154 D59 1.91679 -0.00045 0.00234 -0.01038 -0.00804 1.90874 D60 -2.73482 -0.00018 0.00177 0.00301 0.00480 -2.73002 D61 0.00867 -0.00007 -0.00002 0.00071 0.00070 0.00937 D62 1.90711 -0.00148 -0.00127 0.00131 0.00005 1.90715 D63 -2.89204 0.00013 -0.00084 0.00955 0.00868 -2.88336 D64 -0.08883 0.00041 -0.00201 0.00803 0.00601 -0.08282 D65 -1.90447 0.00102 0.00210 -0.00584 -0.00375 -1.90822 D66 0.07507 -0.00030 0.00204 -0.00914 -0.00709 0.06797 D67 2.91338 -0.00009 0.00008 -0.00834 -0.00824 2.90514 D68 0.00678 -0.00001 -0.00052 0.00249 0.00197 0.00875 D69 2.19565 0.00039 -0.00082 0.00431 0.00349 2.19914 D70 -2.07760 0.00040 -0.00055 0.00360 0.00305 -2.07455 D71 -2.18162 -0.00041 -0.00023 0.00106 0.00083 -2.18079 D72 0.00724 -0.00001 -0.00054 0.00289 0.00235 0.00959 D73 2.01718 0.00000 -0.00027 0.00217 0.00191 2.01909 D74 2.09169 -0.00040 -0.00050 0.00188 0.00138 2.09307 D75 -2.00263 0.00000 -0.00081 0.00371 0.00290 -1.99973 D76 0.00731 0.00001 -0.00053 0.00299 0.00246 0.00977 D77 0.13128 -0.00052 0.00335 -0.01332 -0.00999 0.12129 D78 2.15586 -0.00006 0.00375 -0.01315 -0.00940 2.14646 D79 -1.90531 -0.00035 0.00302 -0.01354 -0.01052 -1.91583 D80 -0.12625 0.00047 -0.00335 0.01373 0.01039 -0.11585 D81 -2.15088 0.00003 -0.00372 0.01349 0.00978 -2.14110 D82 1.91180 0.00030 -0.00291 0.01351 0.01061 1.92241 Item Value Threshold Converged? Maximum Force 0.003752 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.018689 0.001800 NO RMS Displacement 0.003910 0.001200 NO Predicted change in Energy=-7.984853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521045 0.695359 1.237525 2 6 0 -1.147628 1.345292 0.212822 3 6 0 -1.130889 -1.391856 0.206525 4 6 0 -0.508922 -0.739787 1.230831 5 6 0 0.256696 0.706167 -1.355424 6 1 0 -0.267450 1.452840 -1.917010 7 6 0 0.283704 -0.667795 -1.374492 8 1 0 -0.227813 -1.424062 -1.932688 9 1 0 -0.984694 -2.460918 0.053894 10 1 0 -1.027071 2.420671 0.078959 11 6 0 -2.330731 -0.800672 -0.491672 12 1 0 -2.418190 -1.179587 -1.527047 13 1 0 -3.236121 -1.175780 0.033901 14 6 0 -2.344260 0.741512 -0.482597 15 1 0 -2.448356 1.130821 -1.512464 16 1 0 -3.250732 1.094573 0.056048 17 8 0 1.474646 1.198467 -0.838815 18 8 0 1.512171 -1.129764 -0.861100 19 6 0 2.250154 0.043015 -0.417544 20 1 0 0.146539 -1.259923 1.923393 21 1 0 0.122292 1.220767 1.937081 22 1 0 3.210865 0.063630 -0.947186 23 1 0 2.297341 0.032313 0.679419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365663 0.000000 3 C 2.406519 2.737206 0.000000 4 C 1.435213 2.406624 1.364272 0.000000 5 C 2.707098 2.200000 2.960874 3.060338 0.000000 6 H 3.254102 2.307047 3.653385 3.843803 1.071274 7 C 3.054249 2.936119 2.241641 2.724178 1.374359 8 H 3.824680 3.621960 2.322243 3.248862 2.259615 9 H 3.402651 3.813009 1.089754 2.138651 3.682072 10 H 2.138934 1.090364 3.816073 3.403496 2.577797 11 C 2.916023 2.549747 1.508840 2.507929 3.116314 12 H 3.841541 3.319110 2.169671 3.382989 3.277276 13 H 3.510200 3.278662 2.123320 3.010041 4.203775 14 C 2.507003 1.509996 2.549199 2.915227 2.743729 15 H 3.386236 2.171291 3.324837 3.845289 2.742681 16 H 3.001075 2.123790 3.270888 3.501787 3.800679 17 O 2.923541 2.829102 3.819859 3.460464 1.411611 18 O 3.445180 3.788632 2.862566 2.934804 2.278424 19 C 3.293076 3.692994 3.725556 3.307933 2.300709 20 H 2.176973 3.374621 2.144030 1.086192 3.824694 21 H 1.085963 2.145057 3.375068 2.177382 3.335186 22 H 4.370262 4.688788 4.722321 4.384752 3.050676 23 H 2.948629 3.716105 3.742279 2.962315 2.959544 6 7 8 9 10 6 H 0.000000 7 C 2.257252 0.000000 8 H 2.877218 1.070128 0.000000 9 H 4.440316 2.620002 2.365258 0.000000 10 H 2.344699 3.656401 4.412200 4.881837 0.000000 11 C 3.371504 2.762662 2.624387 2.205873 3.521676 12 H 3.421612 2.754167 2.240996 2.489196 4.180470 13 H 4.419130 3.825021 3.602643 2.592471 4.220947 14 C 2.622341 3.112525 3.357353 3.520199 2.206787 15 H 2.241363 3.273867 3.410986 4.182866 2.493270 16 H 3.594619 4.200550 4.408699 4.216213 2.589156 17 O 2.064487 2.277768 3.312489 4.498487 2.931669 18 O 3.309356 1.409297 2.064572 2.973806 4.465092 19 C 3.251820 2.299549 3.253966 4.117788 4.079211 20 H 4.720081 3.353427 3.877685 2.493412 4.280896 21 H 3.880692 3.815656 4.700298 4.280959 2.492674 22 H 3.868996 3.047268 3.874138 4.997822 4.956683 23 H 3.916311 2.960311 3.914146 4.168842 4.137212 11 12 13 14 15 11 C 0.000000 12 H 1.105996 0.000000 13 H 1.112054 1.762267 0.000000 14 C 1.542270 2.187913 2.176739 0.000000 15 H 2.187811 2.310651 2.886559 1.105904 0.000000 16 H 2.176776 2.893289 2.270508 1.111972 1.762200 17 O 4.312536 4.613348 5.346963 3.862609 3.980996 18 O 3.874620 3.986691 4.832124 4.303138 4.606549 19 C 4.658520 4.951685 5.638127 4.647663 4.945520 20 H 3.490031 4.299980 3.875519 3.999826 4.924860 21 H 4.000297 4.920969 4.543619 3.488324 4.302985 22 H 5.627059 5.793797 6.637944 5.615583 5.786641 23 H 4.846068 5.345412 5.700473 4.837118 5.341602 16 17 18 19 20 16 H 0.000000 17 O 4.810485 0.000000 18 O 5.336111 2.328639 0.000000 19 C 5.620481 1.453943 1.454912 0.000000 20 H 4.535646 3.929039 3.104077 3.406293 0.000000 21 H 3.864130 3.087873 3.909804 3.385137 2.480846 22 H 6.619785 2.077029 2.077778 1.097229 4.402512 23 H 5.683142 2.083693 2.083294 1.098030 2.800589 21 22 23 21 H 0.000000 22 H 4.381465 0.000000 23 H 2.779383 1.865838 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 -0.592459 -0.696486 -1.449979 2 6 0 -1.006854 -1.364635 -0.333337 3 6 0 -1.049747 1.372122 -0.308453 4 6 0 -0.611040 0.738520 -1.434207 5 6 0 0.645771 -0.699055 0.957335 6 1 0 0.249629 -1.459793 1.599190 7 6 0 0.645433 0.675082 0.982071 8 1 0 0.227867 1.417176 1.630229 9 1 0 -0.901802 2.443702 -0.176574 10 1 0 -0.840140 -2.437428 -0.232270 11 6 0 -2.088544 0.750651 0.592254 12 1 0 -1.993806 1.123525 1.629181 13 1 0 -3.082754 1.106652 0.243724 14 6 0 -2.069414 -0.791386 0.573548 15 1 0 -1.975056 -1.186890 1.601992 16 1 0 -3.050980 -1.163330 0.206578 17 8 0 1.759476 -1.161034 0.223249 18 8 0 1.748971 1.167340 0.256809 19 6 0 2.419280 0.013667 -0.323274 20 1 0 -0.104735 1.276322 -2.230597 21 1 0 -0.076239 -1.204194 -2.259340 22 1 0 3.460775 0.013327 0.021979 23 1 0 2.265099 0.029602 -1.410308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9468124 1.0726065 0.9846252 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.6706490049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001290 0.000266 -0.000349 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100509710680E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9997 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 0.000168983 -0.000182460 -0.000113924 2 6 -0.014565570 0.006298713 0.015322630 3 6 -0.013191089 -0.006585945 0.013814969 4 6 0.000182210 0.000199052 -0.000242789 5 6 0.013605586 -0.006580734 -0.015711152 6 1 0.000178738 0.000044252 -0.000335014 7 6 0.012140494 0.006945449 -0.014113399 8 1 0.000176782 -0.000092741 -0.000273533 9 1 -0.000086638 0.000009270 0.000042902 10 1 0.000019029 -0.000050855 -0.000062750 11 6 0.000335092 0.000217129 0.000307849 12 1 0.000083514 -0.000015716 0.000059339 13 1 0.000060474 -0.000022232 0.000009130 14 6 0.000363336 -0.000219269 0.000299474 15 1 0.000077806 0.000014037 0.000075113 16 1 0.000066017 0.000020460 0.000033082 17 8 0.000184887 0.000353481 0.000457296 18 8 0.000184538 -0.000315449 0.000476493 19 6 -0.000029083 -0.000038088 -0.000093611 20 1 0.000046184 -0.000052458 0.000081120 21 1 0.000068425 0.000048605 0.000053550 22 1 -0.000108336 0.000006116 0.000033686 23 1 0.000038620 -0.000000617 -0.000120460 ------------------------------------------------------------------- Cartesian Forces: Max 0.015711152 RMS 0.005060150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021044284 RMS 0.002332252 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.10D-05 DEPred=-7.98D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 2.7113D+00 1.6168D-01 Trust test= 1.14D+00 RLast= 5.39D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00327 0.00516 0.00934 0.01358 0.01623 Eigenvalues --- 0.01642 0.01774 0.01985 0.02121 0.02559 Eigenvalues --- 0.02791 0.03154 0.03369 0.03498 0.04407 Eigenvalues --- 0.04809 0.05155 0.05802 0.07104 0.07334 Eigenvalues --- 0.07560 0.07675 0.08070 0.08336 0.08535 Eigenvalues --- 0.08603 0.10190 0.10789 0.11061 0.11396 Eigenvalues --- 0.11645 0.12226 0.12954 0.14954 0.15488 Eigenvalues --- 0.15798 0.20055 0.20084 0.25700 0.25790 Eigenvalues --- 0.28743 0.29901 0.32307 0.32416 0.32901 Eigenvalues --- 0.33011 0.33194 0.33265 0.33334 0.33386 Eigenvalues --- 0.33789 0.33871 0.34109 0.36086 0.36219 Eigenvalues --- 0.36355 0.37111 0.39391 0.44665 0.53503 Eigenvalues --- 0.566731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.37615742D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15749 -0.15749 Iteration 1 RMS(Cart)= 0.00323160 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58073 0.00039 -0.00074 0.00087 0.00013 2.58086 R2 2.71216 0.00064 -0.00017 -0.00010 -0.00027 2.71189 R3 2.05217 0.00010 -0.00009 0.00031 0.00022 2.05239 R4 4.15740 0.02104 0.00000 0.00000 0.00000 4.15740 R5 2.06049 -0.00004 -0.00039 -0.00037 -0.00075 2.05974 R6 2.85348 -0.00029 0.00044 -0.00231 -0.00187 2.85161 R7 2.57810 0.00040 -0.00088 0.00089 0.00000 2.57810 R8 4.23609 0.01973 0.00000 0.00000 0.00000 4.23609 R9 2.05934 -0.00003 -0.00043 -0.00035 -0.00078 2.05856 R10 2.85129 -0.00025 0.00046 -0.00224 -0.00178 2.84951 R11 2.05261 0.00010 -0.00009 0.00034 0.00026 2.05286 R12 2.02441 0.00012 -0.00014 0.00005 -0.00009 2.02433 R13 2.59716 -0.00162 0.00122 -0.00130 -0.00007 2.59709 R14 2.66756 0.00033 0.00019 0.00082 0.00101 2.66857 R15 2.02225 0.00012 -0.00012 0.00010 -0.00002 2.02222 R16 2.66319 0.00033 0.00018 0.00080 0.00098 2.66417 R17 2.09003 -0.00006 0.00007 -0.00022 -0.00015 2.08988 R18 2.10148 -0.00004 0.00004 -0.00015 -0.00011 2.10137 R19 2.91447 0.00059 0.00018 -0.00152 -0.00134 2.91313 R20 2.08986 -0.00007 0.00006 -0.00028 -0.00022 2.08963 R21 2.10132 -0.00003 0.00004 -0.00013 -0.00010 2.10123 R22 2.74755 0.00005 0.00019 -0.00017 0.00001 2.74757 R23 2.74939 0.00002 0.00013 -0.00030 -0.00017 2.74922 R24 2.07346 -0.00011 0.00008 -0.00027 -0.00019 2.07327 R25 2.07498 -0.00012 0.00002 -0.00038 -0.00036 2.07462 A1 2.06720 0.00031 0.00025 -0.00004 0.00021 2.06740 A2 2.12340 -0.00016 -0.00016 -0.00004 -0.00020 2.12320 A3 2.07350 -0.00007 -0.00001 0.00024 0.00024 2.07374 A4 1.67472 0.00010 0.00031 -0.00175 -0.00144 1.67328 A5 2.10686 0.00028 -0.00002 0.00073 0.00071 2.10757 A6 2.11632 -0.00065 -0.00034 -0.00041 -0.00075 2.11557 A7 1.69958 -0.00060 0.00056 -0.00015 0.00041 1.69999 A8 1.63224 0.00052 0.00011 0.00114 0.00124 1.63348 A9 2.01024 0.00036 0.00003 -0.00004 -0.00001 2.01023 A10 1.65837 0.00022 0.00017 -0.00257 -0.00240 1.65597 A11 2.10934 0.00029 -0.00006 0.00057 0.00050 2.10984 A12 2.12080 -0.00071 -0.00028 -0.00029 -0.00057 2.12022 A13 1.70463 -0.00072 0.00107 0.00209 0.00316 1.70779 A14 1.61971 0.00062 -0.00005 0.00071 0.00066 1.62037 A15 2.01113 0.00037 -0.00002 -0.00030 -0.00032 2.01081 A16 2.06871 0.00039 0.00027 0.00015 0.00042 2.06913 A17 2.07255 -0.00009 -0.00001 0.00015 0.00014 2.07269 A18 2.12346 -0.00021 -0.00019 -0.00010 -0.00029 2.12316 A19 1.42921 0.00091 0.00172 0.00571 0.00742 1.43662 A20 1.88900 -0.00127 -0.00033 -0.00056 -0.00089 1.88811 A21 1.76049 0.00020 -0.00107 -0.00405 -0.00512 1.75537 A22 2.34498 -0.00017 0.00049 -0.00024 0.00024 2.34523 A23 1.95080 -0.00011 -0.00059 -0.00095 -0.00152 1.94927 A24 1.91428 0.00036 -0.00015 0.00029 0.00013 1.91441 A25 1.87625 -0.00080 0.00008 0.00112 0.00119 1.87744 A26 1.40806 0.00062 0.00115 0.00425 0.00539 1.41345 A27 1.75918 0.00010 -0.00116 -0.00401 -0.00517 1.75400 A28 2.35230 -0.00014 0.00069 0.00026 0.00094 2.35324 A29 1.91748 0.00027 -0.00017 0.00016 -0.00001 1.91747 A30 1.95522 -0.00009 -0.00066 -0.00136 -0.00201 1.95321 A31 1.94103 -0.00023 0.00007 -0.00098 -0.00091 1.94012 A32 1.87189 -0.00012 -0.00018 -0.00047 -0.00065 1.87124 A33 1.97800 0.00042 -0.00003 0.00079 0.00076 1.97876 A34 1.83640 0.00008 -0.00024 0.00014 -0.00010 1.83630 A35 1.92559 0.00022 0.00014 0.00004 0.00018 1.92577 A36 1.90431 -0.00043 0.00022 0.00046 0.00068 1.90499 A37 1.97751 0.00043 -0.00009 0.00085 0.00076 1.97827 A38 1.94197 -0.00018 0.00014 -0.00091 -0.00077 1.94121 A39 1.87127 -0.00018 -0.00022 -0.00066 -0.00088 1.87039 A40 1.92554 0.00016 0.00015 0.00004 0.00019 1.92574 A41 1.90445 -0.00036 0.00024 0.00043 0.00066 1.90511 A42 1.83651 0.00009 -0.00024 0.00021 -0.00003 1.83647 A43 1.86407 -0.00036 0.00018 -0.00016 0.00002 1.86409 A44 1.86395 -0.00030 0.00021 -0.00004 0.00016 1.86411 A45 1.85637 0.00007 0.00018 0.00046 0.00063 1.85700 A46 1.88833 0.00008 0.00001 -0.00011 -0.00010 1.88823 A47 1.89666 -0.00012 -0.00006 -0.00008 -0.00013 1.89653 A48 1.88821 0.00012 0.00000 0.00001 0.00002 1.88822 A49 1.89496 -0.00014 0.00002 -0.00006 -0.00005 1.89491 A50 2.03174 -0.00001 -0.00011 -0.00016 -0.00028 2.03147 D1 -1.16078 -0.00092 -0.00002 -0.00152 -0.00154 -1.16232 D2 -2.94536 -0.00033 -0.00088 -0.00041 -0.00128 -2.94664 D3 0.54596 -0.00036 0.00024 -0.00135 -0.00111 0.54485 D4 1.76954 -0.00049 0.00042 -0.00061 -0.00019 1.76936 D5 -0.01504 0.00009 -0.00044 0.00051 0.00007 -0.01497 D6 -2.80691 0.00007 0.00068 -0.00044 0.00025 -2.80666 D7 -0.00735 0.00001 0.00009 0.00048 0.00058 -0.00677 D8 2.93242 0.00046 0.00048 0.00156 0.00204 2.93446 D9 -2.94381 -0.00039 -0.00031 -0.00037 -0.00069 -2.94450 D10 -0.00404 0.00006 0.00007 0.00071 0.00077 -0.00327 D11 -2.93728 -0.00016 0.00048 0.00121 0.00171 -2.93558 D12 1.00449 -0.00012 -0.00055 -0.00030 -0.00084 1.00365 D13 -1.00449 -0.00015 0.00024 0.00143 0.00166 -1.00283 D14 -0.80632 0.00003 0.00064 0.00156 0.00220 -0.80412 D15 3.13545 0.00006 -0.00039 0.00005 -0.00034 3.13511 D16 1.12647 0.00003 0.00039 0.00177 0.00215 1.12863 D17 1.21759 0.00040 0.00076 0.00169 0.00246 1.22005 D18 -1.12382 0.00044 -0.00026 0.00018 -0.00008 -1.12390 D19 -3.13280 0.00041 0.00052 0.00190 0.00241 -3.13039 D20 -0.52152 0.00035 -0.00034 0.00014 -0.00020 -0.52172 D21 -2.70308 -0.00005 -0.00058 0.00015 -0.00043 -2.70351 D22 1.58071 0.00004 -0.00025 0.00075 0.00050 1.58121 D23 1.20887 0.00069 0.00004 -0.00128 -0.00124 1.20763 D24 -0.97269 0.00029 -0.00020 -0.00128 -0.00148 -0.97416 D25 -2.97209 0.00038 0.00013 -0.00068 -0.00054 -2.97263 D26 2.95161 0.00032 0.00073 -0.00091 -0.00018 2.95143 D27 0.77006 -0.00008 0.00049 -0.00090 -0.00042 0.76964 D28 -1.22935 0.00001 0.00082 -0.00030 0.00052 -1.22883 D29 1.15172 0.00110 -0.00021 0.00052 0.00032 1.15203 D30 -1.78189 0.00062 -0.00063 -0.00062 -0.00125 -1.78314 D31 2.93254 0.00045 0.00116 0.00150 0.00266 2.93520 D32 -0.00107 -0.00003 0.00074 0.00036 0.00110 0.00003 D33 -0.53071 0.00034 -0.00021 0.00134 0.00113 -0.52959 D34 2.81886 -0.00015 -0.00063 0.00020 -0.00044 2.81843 D35 -1.00965 0.00014 0.00016 -0.00191 -0.00175 -1.01139 D36 2.93203 0.00017 -0.00089 -0.00346 -0.00436 2.92767 D37 0.99769 0.00019 -0.00050 -0.00308 -0.00358 0.99410 D38 -3.14060 -0.00007 -0.00001 -0.00233 -0.00234 3.14025 D39 0.80107 -0.00004 -0.00106 -0.00389 -0.00495 0.79612 D40 -1.13327 -0.00002 -0.00067 -0.00351 -0.00417 -1.13744 D41 1.11931 -0.00047 -0.00011 -0.00240 -0.00251 1.11680 D42 -1.22220 -0.00043 -0.00116 -0.00395 -0.00512 -1.22733 D43 3.12664 -0.00042 -0.00077 -0.00357 -0.00434 3.12230 D44 2.68556 0.00013 0.00012 -0.00215 -0.00203 2.68353 D45 -1.59848 0.00004 -0.00023 -0.00276 -0.00299 -1.60147 D46 0.50431 -0.00032 -0.00010 -0.00203 -0.00213 0.50218 D47 0.98164 -0.00043 -0.00001 0.00048 0.00047 0.98211 D48 2.98078 -0.00052 -0.00036 -0.00013 -0.00049 2.98029 D49 -1.19961 -0.00087 -0.00023 0.00060 0.00037 -1.19924 D50 -0.76074 0.00002 -0.00118 -0.00215 -0.00333 -0.76407 D51 1.23840 -0.00007 -0.00153 -0.00276 -0.00429 1.23411 D52 -2.94199 -0.00042 -0.00140 -0.00203 -0.00343 -2.94542 D53 0.00306 0.00000 0.00021 0.00135 0.00156 0.00462 D54 1.64748 0.00003 0.00224 0.00880 0.01104 1.65853 D55 -1.89631 0.00015 0.00159 0.00537 0.00696 -1.88935 D56 -1.68228 0.00003 -0.00218 -0.00635 -0.00853 -1.69081 D57 -0.03786 0.00006 -0.00016 0.00111 0.00095 -0.03690 D58 2.70154 0.00018 -0.00080 -0.00232 -0.00313 2.69841 D59 1.90874 -0.00022 -0.00127 -0.00350 -0.00477 1.90397 D60 -2.73002 -0.00019 0.00076 0.00396 0.00471 -2.72531 D61 0.00937 -0.00006 0.00011 0.00052 0.00063 0.01000 D62 1.90715 -0.00096 0.00001 0.00032 0.00034 1.90749 D63 -2.88336 0.00010 0.00137 0.00482 0.00619 -2.87717 D64 -0.08282 0.00024 0.00095 0.00278 0.00373 -0.07910 D65 -1.90822 0.00063 -0.00059 -0.00301 -0.00360 -1.91182 D66 0.06797 -0.00013 -0.00112 -0.00360 -0.00471 0.06326 D67 2.90514 -0.00007 -0.00130 -0.00588 -0.00717 2.89797 D68 0.00875 -0.00003 0.00031 0.00128 0.00160 0.01035 D69 2.19914 0.00018 0.00055 0.00076 0.00131 2.20045 D70 -2.07455 0.00017 0.00048 0.00128 0.00176 -2.07279 D71 -2.18079 -0.00022 0.00013 0.00196 0.00209 -2.17870 D72 0.00959 -0.00001 0.00037 0.00144 0.00181 0.01140 D73 2.01909 -0.00002 0.00030 0.00195 0.00225 2.02134 D74 2.09307 -0.00020 0.00022 0.00151 0.00172 2.09479 D75 -1.99973 0.00001 0.00046 0.00098 0.00144 -1.99829 D76 0.00977 -0.00001 0.00039 0.00150 0.00188 0.01165 D77 0.12129 -0.00032 -0.00157 -0.00486 -0.00643 0.11487 D78 2.14646 -0.00010 -0.00148 -0.00466 -0.00614 2.14032 D79 -1.91583 -0.00014 -0.00166 -0.00499 -0.00664 -1.92247 D80 -0.11585 0.00028 0.00164 0.00515 0.00678 -0.10907 D81 -2.14110 0.00008 0.00154 0.00503 0.00657 -2.13453 D82 1.92241 0.00011 0.00167 0.00527 0.00693 1.92935 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.014827 0.001800 NO RMS Displacement 0.003232 0.001200 NO Predicted change in Energy=-1.385997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518078 0.694573 1.234415 2 6 0 -1.147008 1.345165 0.211478 3 6 0 -1.131557 -1.392631 0.205139 4 6 0 -0.507006 -0.740437 1.227792 5 6 0 0.255979 0.706165 -1.358014 6 1 0 -0.262935 1.452454 -1.924856 7 6 0 0.283087 -0.667779 -1.375471 8 1 0 -0.222413 -1.425264 -1.937462 9 1 0 -0.988557 -2.461882 0.053754 10 1 0 -1.027397 2.420236 0.077535 11 6 0 -2.330974 -0.800168 -0.490663 12 1 0 -2.419062 -1.178492 -1.526120 13 1 0 -3.235625 -1.176261 0.035351 14 6 0 -2.344354 0.741300 -0.480478 15 1 0 -2.450869 1.131496 -1.509637 16 1 0 -3.249023 1.094735 0.060841 17 8 0 1.471627 1.199379 -0.835421 18 8 0 1.508987 -1.129368 -0.854237 19 6 0 2.247230 0.044209 -0.413528 20 1 0 0.148625 -1.261215 1.919923 21 1 0 0.126688 1.219837 1.932943 22 1 0 3.207313 0.064020 -0.944125 23 1 0 2.295826 0.035209 0.683201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365732 0.000000 3 C 2.406697 2.737848 0.000000 4 C 1.435068 2.406706 1.364272 0.000000 5 C 2.705548 2.200000 2.962035 3.059607 0.000000 6 H 3.258908 2.314524 3.658673 3.848055 1.071228 7 C 3.051127 2.935222 2.241641 2.721489 1.374323 8 H 3.826478 3.626031 2.327734 3.250971 2.260002 9 H 3.402722 3.813606 1.089341 2.138604 3.684899 10 H 2.139086 1.089965 3.816423 3.403491 2.577963 11 C 2.914917 2.548967 1.507898 2.506693 3.116675 12 H 3.839618 3.317562 2.168129 3.381106 3.276589 13 H 3.510390 3.278862 2.121968 3.009521 4.204319 14 C 2.505659 1.509004 2.548453 2.913688 2.744637 15 H 3.384731 2.169780 3.324494 3.843989 2.744253 16 H 2.999244 2.122233 3.269782 3.499755 3.801207 17 O 2.915129 2.823916 3.818095 3.454667 1.412148 18 O 3.434854 3.783302 2.857281 2.924096 2.278816 19 C 3.284146 3.688356 3.723366 3.300821 2.301156 20 H 2.177044 3.375006 2.143974 1.086328 3.824524 21 H 1.086078 2.145098 3.375423 2.177494 3.333313 22 H 4.361441 4.683680 4.718943 4.377275 3.048610 23 H 2.942219 3.713706 3.743557 2.958728 2.962721 6 7 8 9 10 6 H 0.000000 7 C 2.257289 0.000000 8 H 2.878030 1.070115 0.000000 9 H 4.445610 2.622702 2.372024 0.000000 10 H 2.351717 3.655739 4.415436 4.882330 0.000000 11 C 3.377573 2.762919 2.632489 2.204488 3.520392 12 H 3.424872 2.754112 2.248415 2.487858 4.178430 13 H 4.425996 3.824958 3.610186 2.588914 4.220526 14 C 2.631401 3.112870 3.364436 3.519086 2.205579 15 H 2.249995 3.275654 3.418490 4.182692 2.491232 16 H 3.603842 4.200625 4.416330 4.214176 2.587055 17 O 2.063885 2.278280 3.312554 4.499774 2.927302 18 O 3.309341 1.409816 2.063656 2.972838 4.461068 19 C 3.250876 2.300026 3.252824 4.119364 4.075515 20 H 4.723951 3.351100 3.878660 2.493466 4.281413 21 H 3.884396 3.812238 4.700900 4.281375 2.493072 22 H 3.864221 3.045109 3.868811 4.998126 4.952606 23 H 3.918903 2.963686 3.916935 4.173587 4.135093 11 12 13 14 15 11 C 0.000000 12 H 1.105920 0.000000 13 H 1.111995 1.762093 0.000000 14 C 1.541560 2.187361 2.176577 0.000000 15 H 2.187237 2.310266 2.885927 1.105787 0.000000 16 H 2.176609 2.893931 2.271178 1.111921 1.762045 17 O 4.310083 4.611811 5.344168 3.859732 3.980597 18 O 3.871157 3.985400 4.827516 4.299690 4.606682 19 C 4.656057 4.950469 5.634957 4.644681 4.945279 20 H 3.488826 4.298264 3.874530 3.998367 4.923852 21 H 3.999298 4.919140 4.543929 3.487068 4.301506 22 H 5.623617 5.791256 6.633937 5.612012 5.785701 23 H 4.845935 5.346432 5.699501 4.835698 5.342424 16 17 18 19 20 16 H 0.000000 17 O 4.806118 0.000000 18 O 5.331291 2.329123 0.000000 19 C 5.615819 1.453951 1.454823 0.000000 20 H 4.533288 3.923873 3.092561 3.399010 0.000000 21 H 3.862103 3.077844 3.898447 3.374126 2.481183 22 H 6.614877 2.076887 2.077635 1.097126 4.394837 23 H 5.679372 2.083461 2.083043 1.097841 2.796545 21 22 23 21 H 0.000000 22 H 4.370776 0.000000 23 H 2.769542 1.865430 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 -0.585607 -0.692814 -1.449456 2 6 0 -1.003877 -1.364426 -0.336258 3 6 0 -1.050083 1.372855 -0.305138 4 6 0 -0.606306 0.741979 -1.430436 5 6 0 0.645149 -0.700651 0.959935 6 1 0 0.254644 -1.462608 1.603718 7 6 0 0.643574 0.673422 0.986090 8 1 0 0.231026 1.415123 1.637880 9 1 0 -0.906500 2.444367 -0.171315 10 1 0 -0.837460 -2.437032 -0.237037 11 6 0 -2.089823 0.747391 0.590123 12 1 0 -1.997575 1.117443 1.628203 13 1 0 -3.083122 1.104441 0.240259 14 6 0 -2.069607 -0.793862 0.566942 15 1 0 -1.979060 -1.192501 1.594392 16 1 0 -3.049028 -1.166023 0.194653 17 8 0 1.757015 -1.161138 0.221104 18 8 0 1.743953 1.167681 0.256395 19 6 0 2.416803 0.014968 -0.322427 20 1 0 -0.098915 1.282545 -2.224446 21 1 0 -0.066162 -1.198190 -2.258367 22 1 0 3.457292 0.015409 0.025519 23 1 0 2.265781 0.031516 -1.409706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9478287 1.0746988 0.9860135 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7764748059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001060 0.000635 -0.000331 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100677421050E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9997 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 0.000181398 -0.000055969 0.000120564 2 6 -0.013978092 0.006208856 0.015421509 3 6 -0.012779027 -0.006465070 0.013981050 4 6 0.000240070 0.000111158 0.000071894 5 6 0.013856515 -0.006398076 -0.015517778 6 1 -0.000089035 0.000006260 -0.000136964 7 6 0.012514034 0.006657342 -0.014004373 8 1 -0.000095847 -0.000024165 -0.000118381 9 1 0.000082275 -0.000177100 -0.000027486 10 1 0.000126707 0.000142923 -0.000067872 11 6 -0.000060068 -0.000031340 -0.000041514 12 1 0.000003917 -0.000012987 -0.000070388 13 1 -0.000081777 0.000013672 0.000012513 14 6 -0.000040336 0.000022186 -0.000025490 15 1 0.000002759 0.000015075 -0.000063517 16 1 -0.000087885 -0.000015668 0.000032015 17 8 0.000060005 0.000111564 0.000249368 18 8 0.000085881 -0.000107198 0.000248075 19 6 -0.000055805 0.000001484 -0.000062916 20 1 0.000051678 -0.000009397 0.000029866 21 1 0.000058960 0.000007524 0.000009139 22 1 -0.000026500 0.000007088 0.000003672 23 1 0.000030173 -0.000008162 -0.000042984 ------------------------------------------------------------------- Cartesian Forces: Max 0.015517778 RMS 0.005026857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020879053 RMS 0.002314333 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.68D-05 DEPred=-1.39D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 2.7113D+00 1.0236D-01 Trust test= 1.21D+00 RLast= 3.41D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00515 0.00813 0.01358 0.01624 Eigenvalues --- 0.01642 0.01774 0.02046 0.02146 0.02665 Eigenvalues --- 0.02807 0.03107 0.03322 0.03396 0.04406 Eigenvalues --- 0.04808 0.05154 0.05671 0.07102 0.07242 Eigenvalues --- 0.07431 0.07572 0.07994 0.08097 0.08535 Eigenvalues --- 0.08550 0.10168 0.10775 0.11040 0.11401 Eigenvalues --- 0.11646 0.12322 0.12901 0.14920 0.15484 Eigenvalues --- 0.15774 0.19608 0.20073 0.25702 0.25870 Eigenvalues --- 0.28744 0.30597 0.32153 0.32900 0.32989 Eigenvalues --- 0.33023 0.33195 0.33284 0.33383 0.33452 Eigenvalues --- 0.33791 0.33874 0.35002 0.36191 0.36222 Eigenvalues --- 0.36367 0.36959 0.39396 0.44663 0.54657 Eigenvalues --- 0.580631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.81073379D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26905 -0.27261 0.00356 Iteration 1 RMS(Cart)= 0.00172632 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58086 0.00056 0.00005 -0.00006 0.00000 2.58085 R2 2.71189 0.00076 -0.00007 0.00001 -0.00006 2.71183 R3 2.05239 0.00004 0.00006 0.00003 0.00009 2.05248 R4 4.15740 0.02088 0.00000 0.00000 0.00000 4.15740 R5 2.05974 0.00016 -0.00019 0.00044 0.00024 2.05998 R6 2.85161 0.00044 -0.00051 0.00083 0.00032 2.85192 R7 2.57810 0.00066 0.00002 0.00012 0.00013 2.57824 R8 4.23609 0.01963 0.00000 0.00000 0.00000 4.23609 R9 2.05856 0.00019 -0.00020 0.00050 0.00030 2.05886 R10 2.84951 0.00047 -0.00049 0.00086 0.00037 2.84989 R11 2.05286 0.00005 0.00007 0.00006 0.00013 2.05299 R12 2.02433 0.00012 -0.00002 0.00029 0.00027 2.02459 R13 2.59709 -0.00152 -0.00005 -0.00024 -0.00028 2.59681 R14 2.66857 0.00014 0.00027 0.00027 0.00054 2.66911 R15 2.02222 0.00012 0.00000 0.00031 0.00030 2.02253 R16 2.66417 0.00018 0.00026 0.00034 0.00060 2.66477 R17 2.08988 0.00007 -0.00004 0.00026 0.00022 2.09011 R18 2.10137 0.00007 -0.00003 0.00025 0.00022 2.10159 R19 2.91313 0.00082 -0.00037 0.00026 -0.00010 2.91302 R20 2.08963 0.00006 -0.00006 0.00025 0.00019 2.08982 R21 2.10123 0.00008 -0.00003 0.00030 0.00028 2.10151 R22 2.74757 -0.00005 0.00000 -0.00005 -0.00005 2.74752 R23 2.74922 -0.00005 -0.00005 -0.00005 -0.00010 2.74912 R24 2.07327 -0.00002 -0.00005 0.00000 -0.00006 2.07321 R25 2.07462 -0.00004 -0.00010 -0.00011 -0.00020 2.07442 A1 2.06740 0.00031 0.00005 -0.00004 0.00000 2.06741 A2 2.12320 -0.00014 -0.00005 0.00010 0.00005 2.12325 A3 2.07374 -0.00010 0.00006 -0.00010 -0.00004 2.07370 A4 1.67328 0.00017 -0.00039 -0.00094 -0.00133 1.67194 A5 2.10757 0.00023 0.00019 -0.00041 -0.00022 2.10735 A6 2.11557 -0.00053 -0.00019 0.00052 0.00032 2.11589 A7 1.69999 -0.00059 0.00010 -0.00091 -0.00082 1.69917 A8 1.63348 0.00042 0.00033 0.00047 0.00080 1.63429 A9 2.01023 0.00029 0.00000 0.00038 0.00037 2.01060 A10 1.65597 0.00030 -0.00065 -0.00140 -0.00205 1.65392 A11 2.10984 0.00025 0.00014 -0.00045 -0.00032 2.10952 A12 2.12022 -0.00060 -0.00015 0.00061 0.00047 2.12069 A13 1.70779 -0.00076 0.00083 -0.00004 0.00079 1.70858 A14 1.62037 0.00054 0.00018 0.00018 0.00036 1.62073 A15 2.01081 0.00031 -0.00009 0.00026 0.00017 2.01098 A16 2.06913 0.00036 0.00011 0.00011 0.00022 2.06935 A17 2.07269 -0.00011 0.00004 -0.00016 -0.00012 2.07257 A18 2.12316 -0.00018 -0.00007 0.00008 0.00001 2.12317 A19 1.43662 0.00071 0.00196 0.00049 0.00245 1.43907 A20 1.88811 -0.00119 -0.00023 -0.00031 -0.00054 1.88757 A21 1.75537 0.00032 -0.00135 -0.00157 -0.00292 1.75245 A22 2.34523 -0.00010 0.00005 -0.00033 -0.00028 2.34494 A23 1.94927 -0.00008 -0.00040 0.00067 0.00028 1.94955 A24 1.91441 0.00028 0.00004 0.00016 0.00019 1.91460 A25 1.87744 -0.00082 0.00032 0.00041 0.00073 1.87818 A26 1.41345 0.00050 0.00143 0.00001 0.00143 1.41489 A27 1.75400 0.00025 -0.00137 -0.00126 -0.00262 1.75138 A28 2.35324 -0.00011 0.00024 -0.00035 -0.00012 2.35312 A29 1.91747 0.00020 0.00000 0.00005 0.00005 1.91753 A30 1.95321 -0.00004 -0.00053 0.00054 0.00002 1.95323 A31 1.94012 -0.00015 -0.00025 0.00009 -0.00015 1.93997 A32 1.87124 -0.00002 -0.00017 0.00055 0.00038 1.87162 A33 1.97876 0.00032 0.00020 -0.00018 0.00002 1.97878 A34 1.83630 0.00005 -0.00002 -0.00003 -0.00005 1.83625 A35 1.92577 0.00022 0.00004 -0.00010 -0.00006 1.92571 A36 1.90499 -0.00045 0.00018 -0.00031 -0.00014 1.90486 A37 1.97827 0.00033 0.00021 -0.00011 0.00010 1.97837 A38 1.94121 -0.00010 -0.00021 0.00007 -0.00014 1.94107 A39 1.87039 -0.00008 -0.00023 0.00049 0.00026 1.87065 A40 1.92574 0.00015 0.00005 -0.00011 -0.00006 1.92568 A41 1.90511 -0.00039 0.00017 -0.00035 -0.00017 1.90493 A42 1.83647 0.00006 0.00000 0.00002 0.00001 1.83649 A43 1.86409 -0.00021 0.00000 -0.00010 -0.00010 1.86399 A44 1.86411 -0.00018 0.00004 -0.00008 -0.00005 1.86406 A45 1.85700 -0.00007 0.00017 0.00035 0.00051 1.85751 A46 1.88823 0.00011 -0.00003 -0.00007 -0.00009 1.88814 A47 1.89653 -0.00008 -0.00003 0.00000 -0.00003 1.89649 A48 1.88822 0.00015 0.00000 0.00005 0.00006 1.88828 A49 1.89491 -0.00011 -0.00001 -0.00014 -0.00015 1.89476 A50 2.03147 -0.00001 -0.00007 -0.00014 -0.00021 2.03125 D1 -1.16232 -0.00082 -0.00041 -0.00073 -0.00114 -1.16346 D2 -2.94664 -0.00029 -0.00033 0.00104 0.00072 -2.94592 D3 0.54485 -0.00032 -0.00030 -0.00066 -0.00097 0.54388 D4 1.76936 -0.00045 -0.00006 -0.00101 -0.00107 1.76829 D5 -0.01497 0.00008 0.00003 0.00077 0.00079 -0.01417 D6 -2.80666 0.00005 0.00005 -0.00094 -0.00089 -2.80755 D7 -0.00677 0.00001 0.00015 -0.00006 0.00009 -0.00669 D8 2.93446 0.00041 0.00054 0.00016 0.00070 2.93516 D9 -2.94450 -0.00034 -0.00018 0.00018 0.00000 -2.94450 D10 -0.00327 0.00006 0.00021 0.00041 0.00061 -0.00266 D11 -2.93558 -0.00018 0.00045 -0.00014 0.00031 -2.93526 D12 1.00365 -0.00015 -0.00021 0.00010 -0.00012 1.00354 D13 -1.00283 -0.00018 0.00044 0.00073 0.00117 -1.00166 D14 -0.80412 -0.00003 0.00058 -0.00095 -0.00037 -0.80449 D15 3.13511 0.00000 -0.00008 -0.00072 -0.00080 3.13431 D16 1.12863 -0.00003 0.00057 -0.00008 0.00049 1.12912 D17 1.22005 0.00026 0.00065 -0.00061 0.00004 1.22009 D18 -1.12390 0.00030 -0.00002 -0.00037 -0.00039 -1.12429 D19 -3.13039 0.00026 0.00064 0.00026 0.00090 -3.12949 D20 -0.52172 0.00033 -0.00005 0.00028 0.00023 -0.52149 D21 -2.70351 -0.00004 -0.00010 0.00045 0.00034 -2.70317 D22 1.58121 -0.00001 0.00014 0.00011 0.00025 1.58146 D23 1.20763 0.00071 -0.00034 -0.00046 -0.00079 1.20684 D24 -0.97416 0.00034 -0.00039 -0.00028 -0.00068 -0.97484 D25 -2.97263 0.00037 -0.00015 -0.00062 -0.00077 -2.97340 D26 2.95143 0.00030 -0.00006 -0.00119 -0.00125 2.95018 D27 0.76964 -0.00007 -0.00012 -0.00102 -0.00114 0.76850 D28 -1.22883 -0.00004 0.00012 -0.00135 -0.00123 -1.23006 D29 1.15203 0.00103 0.00009 0.00061 0.00070 1.15273 D30 -1.78314 0.00062 -0.00032 0.00040 0.00008 -1.78306 D31 2.93520 0.00038 0.00069 -0.00042 0.00027 2.93547 D32 0.00003 -0.00004 0.00028 -0.00062 -0.00034 -0.00032 D33 -0.52959 0.00030 0.00031 0.00118 0.00149 -0.52810 D34 2.81843 -0.00012 -0.00010 0.00097 0.00087 2.81930 D35 -1.01139 0.00017 -0.00047 -0.00083 -0.00130 -1.01269 D36 2.92767 0.00022 -0.00115 -0.00049 -0.00165 2.92602 D37 0.99410 0.00022 -0.00095 -0.00117 -0.00213 0.99198 D38 3.14025 -0.00001 -0.00063 -0.00005 -0.00068 3.13957 D39 0.79612 0.00003 -0.00131 0.00028 -0.00103 0.79509 D40 -1.13744 0.00003 -0.00111 -0.00040 -0.00150 -1.13895 D41 1.11680 -0.00033 -0.00067 -0.00034 -0.00101 1.11579 D42 -1.22733 -0.00028 -0.00135 -0.00001 -0.00136 -1.22869 D43 3.12230 -0.00028 -0.00115 -0.00069 -0.00184 3.12046 D44 2.68353 0.00011 -0.00055 -0.00175 -0.00230 2.68123 D45 -1.60147 0.00009 -0.00080 -0.00143 -0.00223 -1.60370 D46 0.50218 -0.00030 -0.00057 -0.00155 -0.00212 0.50006 D47 0.98211 -0.00050 0.00013 -0.00029 -0.00017 0.98194 D48 2.98029 -0.00053 -0.00012 0.00003 -0.00009 2.98020 D49 -1.19924 -0.00092 0.00010 -0.00009 0.00002 -1.19922 D50 -0.76407 0.00004 -0.00087 -0.00037 -0.00124 -0.76531 D51 1.23411 0.00001 -0.00112 -0.00005 -0.00117 1.23294 D52 -2.94542 -0.00038 -0.00089 -0.00017 -0.00106 -2.94648 D53 0.00462 0.00000 0.00041 0.00048 0.00089 0.00551 D54 1.65853 -0.00017 0.00292 0.00077 0.00369 1.66222 D55 -1.88935 0.00001 0.00184 0.00171 0.00355 -1.88580 D56 -1.69081 0.00022 -0.00225 0.00023 -0.00202 -1.69283 D57 -0.03690 0.00005 0.00026 0.00052 0.00078 -0.03612 D58 2.69841 0.00023 -0.00082 0.00146 0.00063 2.69904 D59 1.90397 -0.00008 -0.00126 -0.00142 -0.00268 1.90129 D60 -2.72531 -0.00024 0.00125 -0.00112 0.00013 -2.72518 D61 0.01000 -0.00006 0.00017 -0.00019 -0.00002 0.00998 D62 1.90749 -0.00086 0.00009 0.00085 0.00094 1.90843 D63 -2.87717 0.00003 0.00163 0.00088 0.00252 -2.87465 D64 -0.07910 0.00022 0.00098 0.00188 0.00286 -0.07624 D65 -1.91182 0.00062 -0.00096 -0.00147 -0.00243 -1.91424 D66 0.06326 -0.00012 -0.00124 -0.00158 -0.00282 0.06044 D67 2.89797 -0.00002 -0.00190 -0.00107 -0.00297 2.89499 D68 0.01035 -0.00003 0.00042 0.00072 0.00115 0.01150 D69 2.20045 0.00020 0.00034 0.00065 0.00099 2.20144 D70 -2.07279 0.00013 0.00046 0.00041 0.00087 -2.07192 D71 -2.17870 -0.00025 0.00056 0.00082 0.00138 -2.17732 D72 0.01140 -0.00001 0.00048 0.00074 0.00122 0.01262 D73 2.02134 -0.00009 0.00060 0.00051 0.00110 2.02245 D74 2.09479 -0.00017 0.00046 0.00109 0.00155 2.09634 D75 -1.99829 0.00006 0.00038 0.00102 0.00139 -1.99690 D76 0.01165 -0.00001 0.00050 0.00078 0.00127 0.01293 D77 0.11487 -0.00030 -0.00169 -0.00277 -0.00446 0.11041 D78 2.14032 -0.00011 -0.00162 -0.00256 -0.00418 2.13614 D79 -1.92247 -0.00010 -0.00175 -0.00278 -0.00453 -1.92700 D80 -0.10907 0.00026 0.00179 0.00265 0.00444 -0.10463 D81 -2.13453 0.00009 0.00173 0.00253 0.00426 -2.13027 D82 1.92935 0.00008 0.00183 0.00276 0.00459 1.93394 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008311 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-2.861741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516003 0.694257 1.232673 2 6 0 -1.146745 1.345039 0.210976 3 6 0 -1.132120 -1.393036 0.204703 4 6 0 -0.505441 -0.740726 1.226074 5 6 0 0.255843 0.706043 -1.358874 6 1 0 -0.261822 1.451849 -1.927755 7 6 0 0.282944 -0.667766 -1.375339 8 1 0 -0.220876 -1.425620 -1.938645 9 1 0 -0.989619 -2.462568 0.053686 10 1 0 -1.026336 2.420089 0.076544 11 6 0 -2.331765 -0.800074 -0.490709 12 1 0 -2.419796 -1.177863 -1.526492 13 1 0 -3.236704 -1.176289 0.034972 14 6 0 -2.345085 0.741335 -0.479765 15 1 0 -2.452772 1.132005 -1.508727 16 1 0 -3.249361 1.094399 0.062754 17 8 0 1.470008 1.199905 -0.832685 18 8 0 1.507434 -1.129235 -0.849839 19 6 0 2.245954 0.044863 -0.411156 20 1 0 0.150987 -1.261634 1.917459 21 1 0 0.130317 1.219304 1.929997 22 1 0 3.205377 0.064411 -0.942894 23 1 0 2.296084 0.036594 0.685401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365729 0.000000 3 C 2.406889 2.738121 0.000000 4 C 1.435037 2.406680 1.364344 0.000000 5 C 2.704072 2.200000 2.962659 3.058537 0.000000 6 H 3.259887 2.317039 3.660351 3.848815 1.071369 7 C 3.048795 2.934585 2.241641 2.719232 1.374175 8 H 3.825996 3.626935 2.329242 3.250463 2.259952 9 H 3.402920 3.814092 1.089501 2.138612 3.686000 10 H 2.139058 1.090093 3.816744 3.403454 2.577278 11 C 2.915487 2.549146 1.508095 2.507255 3.117341 12 H 3.839565 3.317301 2.168282 3.381193 3.276620 13 H 3.512214 3.279634 2.122513 3.011351 4.205219 14 C 2.506033 1.509172 2.548592 2.913877 2.745707 15 H 3.384963 2.169901 3.325026 3.844263 2.745997 16 H 3.000012 2.122683 3.269586 3.500014 3.802408 17 O 2.909575 2.820937 3.817143 3.450643 1.412433 18 O 3.428743 3.780479 2.854627 2.917536 2.279000 19 C 3.279070 3.686179 3.722663 3.296642 2.301275 20 H 2.176998 3.375046 2.144100 1.086396 3.823232 21 H 1.086123 2.145164 3.375604 2.177479 3.331045 22 H 4.356429 4.681067 4.717522 4.372967 3.047044 23 H 2.939364 3.713513 3.745330 2.957211 2.964760 6 7 8 9 10 6 H 0.000000 7 C 2.257145 0.000000 8 H 2.877782 1.070276 0.000000 9 H 4.447298 2.623517 2.373944 0.000000 10 H 2.353547 3.654726 4.415793 4.882848 0.000000 11 C 3.379486 2.763471 2.635086 2.204906 3.520705 12 H 3.425383 2.754604 2.250889 2.488541 4.178122 13 H 4.428243 3.825636 3.612831 2.589258 4.221538 14 C 2.634671 3.113543 3.366941 3.519496 2.206080 15 H 2.253475 3.277363 3.421642 4.183647 2.491378 16 H 3.607671 4.201251 4.419029 4.214087 2.588336 17 O 2.064433 2.278550 3.312947 4.499902 2.923573 18 O 3.309708 1.410135 2.064074 2.971432 4.458236 19 C 3.250942 2.300196 3.252814 4.119736 4.072767 20 H 4.724307 3.348524 3.877463 2.493366 4.281371 21 H 3.884597 3.809143 4.699505 4.281469 2.492994 22 H 3.862176 3.043634 3.866643 4.997678 4.949330 23 H 3.921022 2.965723 3.919028 4.176209 4.134033 11 12 13 14 15 11 C 0.000000 12 H 1.106038 0.000000 13 H 1.112112 1.762247 0.000000 14 C 1.541505 2.187359 2.176516 0.000000 15 H 2.187220 2.310171 2.885442 1.105885 0.000000 16 H 2.176541 2.894314 2.270893 1.112069 1.762249 17 O 4.309331 4.611476 5.343432 3.858726 3.981186 18 O 3.869983 3.985393 4.826173 4.298591 4.607664 19 C 4.655723 4.950581 5.634695 4.644074 4.946167 20 H 3.489466 4.298459 3.876531 3.998618 4.924208 21 H 3.999944 4.919024 4.546077 3.487552 4.301720 22 H 5.622432 5.790199 6.632946 5.610734 5.785722 23 H 4.847704 5.348542 5.701394 4.836809 5.344695 16 17 18 19 20 16 H 0.000000 17 O 4.804725 0.000000 18 O 5.329585 2.329503 0.000000 19 C 5.614678 1.453926 1.454772 0.000000 20 H 4.533563 3.919475 3.084707 3.393858 0.000000 21 H 3.863214 3.070433 3.890960 3.366932 2.481056 22 H 6.613308 2.076776 2.077610 1.097096 4.389683 23 H 5.679666 2.083334 2.082808 1.097734 2.793708 21 22 23 21 H 0.000000 22 H 4.363860 0.000000 23 H 2.763759 1.865190 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 -0.580605 -0.691150 -1.449227 2 6 0 -1.002208 -1.364290 -0.338214 3 6 0 -1.050307 1.373198 -0.304255 4 6 0 -0.602368 0.743575 -1.428693 5 6 0 0.644398 -0.701256 0.961430 6 1 0 0.254844 -1.463521 1.605659 7 6 0 0.642093 0.672659 0.988022 8 1 0 0.230222 1.413938 1.640984 9 1 0 -0.907875 2.444896 -0.169394 10 1 0 -0.834663 -2.436899 -0.239522 11 6 0 -2.091369 0.745927 0.588533 12 1 0 -2.000607 1.114407 1.627429 13 1 0 -3.084528 1.103082 0.238004 14 6 0 -2.070626 -0.795228 0.563037 15 1 0 -1.982569 -1.195394 1.590215 16 1 0 -3.049216 -1.166980 0.187726 17 8 0 1.755394 -1.161231 0.220431 18 8 0 1.741175 1.167950 0.256457 19 6 0 2.415925 0.015556 -0.320655 20 1 0 -0.093135 1.285291 -2.220830 21 1 0 -0.058081 -1.195253 -2.257010 22 1 0 3.455467 0.016263 0.030014 23 1 0 2.268000 0.032473 -1.408245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9484306 1.0756957 0.9866218 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8218225013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000491 0.000579 -0.000168 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100712048499E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9997 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 0.000076702 -0.000028560 0.000170461 2 6 -0.013974174 0.006214394 0.015290544 3 6 -0.012778885 -0.006395079 0.013939496 4 6 0.000071842 0.000019750 0.000118244 5 6 0.013914056 -0.006230930 -0.015450859 6 1 -0.000080524 -0.000037040 -0.000025794 7 6 0.012676952 0.006432963 -0.014017291 8 1 -0.000088366 0.000032059 -0.000024111 9 1 0.000042037 -0.000083017 -0.000037109 10 1 0.000053543 0.000077725 -0.000052325 11 6 0.000026358 -0.000133419 0.000013872 12 1 0.000019169 -0.000003046 -0.000007084 13 1 0.000003478 0.000015312 -0.000005715 14 6 0.000028420 0.000127407 0.000019731 15 1 0.000017410 0.000003877 -0.000006629 16 1 0.000001607 -0.000014898 0.000004732 17 8 -0.000052952 0.000011781 0.000065388 18 8 -0.000033553 -0.000013179 0.000059032 19 6 -0.000031461 0.000007093 -0.000033914 20 1 0.000034952 -0.000008817 -0.000005627 21 1 0.000036937 0.000006821 -0.000007376 22 1 0.000011195 0.000001212 -0.000010954 23 1 0.000025256 -0.000002408 0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.015450859 RMS 0.005016033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020901687 RMS 0.002317529 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -3.46D-06 DEPred=-2.86D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.7113D+00 5.2032D-02 Trust test= 1.21D+00 RLast= 1.73D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00315 0.00515 0.00701 0.01356 0.01622 Eigenvalues --- 0.01645 0.01775 0.02088 0.02186 0.02588 Eigenvalues --- 0.02768 0.03112 0.03360 0.03691 0.04365 Eigenvalues --- 0.04807 0.05157 0.05391 0.07033 0.07122 Eigenvalues --- 0.07377 0.07579 0.07811 0.08090 0.08546 Eigenvalues --- 0.08553 0.10154 0.10783 0.11079 0.11405 Eigenvalues --- 0.11648 0.12351 0.12878 0.14883 0.15511 Eigenvalues --- 0.15752 0.19519 0.20074 0.25703 0.25984 Eigenvalues --- 0.28753 0.31122 0.31872 0.32697 0.32904 Eigenvalues --- 0.33010 0.33193 0.33294 0.33345 0.33386 Eigenvalues --- 0.33794 0.33922 0.35840 0.36217 0.36365 Eigenvalues --- 0.36633 0.37357 0.39399 0.44167 0.54042 Eigenvalues --- 0.567621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.69815052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30519 -0.30706 -0.03688 0.03876 Iteration 1 RMS(Cart)= 0.00068528 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58085 0.00054 0.00018 0.00017 0.00035 2.58121 R2 2.71183 0.00081 0.00003 0.00005 0.00008 2.71190 R3 2.05248 0.00002 0.00005 0.00000 0.00005 2.05252 R4 4.15740 0.02090 0.00000 0.00000 0.00000 4.15740 R5 2.05998 0.00009 0.00017 0.00012 0.00029 2.06027 R6 2.85192 0.00022 -0.00001 -0.00032 -0.00033 2.85159 R7 2.57824 0.00056 0.00026 -0.00007 0.00019 2.57842 R8 4.23609 0.01967 0.00000 0.00000 0.00000 4.23609 R9 2.05886 0.00009 0.00020 0.00010 0.00030 2.05916 R10 2.84989 0.00025 0.00001 -0.00032 -0.00032 2.84957 R11 2.05299 0.00002 0.00006 0.00000 0.00006 2.05305 R12 2.02459 0.00003 0.00012 -0.00001 0.00011 2.02470 R13 2.59681 -0.00144 -0.00039 0.00031 -0.00008 2.59674 R14 2.66911 -0.00001 0.00012 -0.00013 -0.00001 2.66910 R15 2.02253 0.00003 0.00012 0.00001 0.00013 2.02266 R16 2.66477 0.00002 0.00014 -0.00009 0.00004 2.66481 R17 2.09011 0.00001 0.00005 0.00000 0.00005 2.09016 R18 2.10159 -0.00001 0.00006 -0.00007 -0.00001 2.10158 R19 2.91302 0.00083 -0.00007 0.00040 0.00033 2.91335 R20 2.08982 0.00001 0.00004 0.00000 0.00005 2.08987 R21 2.10151 0.00000 0.00008 -0.00005 0.00002 2.10153 R22 2.74752 -0.00006 -0.00006 0.00011 0.00005 2.74757 R23 2.74912 -0.00005 -0.00006 0.00011 0.00005 2.74917 R24 2.07321 0.00002 -0.00004 0.00009 0.00005 2.07326 R25 2.07442 0.00000 -0.00007 0.00005 -0.00002 2.07440 A1 2.06741 0.00030 -0.00006 -0.00008 -0.00014 2.06726 A2 2.12325 -0.00015 0.00006 -0.00006 -0.00001 2.12324 A3 2.07370 -0.00008 -0.00001 0.00002 0.00001 2.07371 A4 1.67194 0.00028 -0.00048 0.00014 -0.00034 1.67160 A5 2.10735 0.00026 -0.00006 -0.00001 -0.00007 2.10728 A6 2.11589 -0.00056 0.00018 0.00005 0.00023 2.11612 A7 1.69917 -0.00058 -0.00039 -0.00044 -0.00082 1.69835 A8 1.63429 0.00034 0.00022 0.00006 0.00028 1.63456 A9 2.01060 0.00028 0.00011 0.00004 0.00014 2.01075 A10 1.65392 0.00043 -0.00066 0.00001 -0.00065 1.65326 A11 2.10952 0.00027 -0.00008 -0.00010 -0.00018 2.10934 A12 2.12069 -0.00062 0.00021 0.00016 0.00037 2.12106 A13 1.70858 -0.00078 -0.00003 -0.00019 -0.00022 1.70836 A14 1.62073 0.00046 0.00012 -0.00004 0.00007 1.62080 A15 2.01098 0.00030 0.00006 0.00001 0.00007 2.01105 A16 2.06935 0.00036 0.00000 -0.00002 -0.00002 2.06933 A17 2.07257 -0.00009 -0.00003 0.00002 -0.00002 2.07256 A18 2.12317 -0.00020 0.00005 -0.00013 -0.00008 2.12309 A19 1.43907 0.00064 0.00031 -0.00003 0.00028 1.43935 A20 1.88757 -0.00118 -0.00008 -0.00019 -0.00027 1.88730 A21 1.75245 0.00042 -0.00062 -0.00023 -0.00085 1.75160 A22 2.34494 -0.00007 -0.00021 -0.00032 -0.00053 2.34442 A23 1.94955 -0.00009 0.00023 0.00045 0.00068 1.95023 A24 1.91460 0.00025 0.00010 0.00007 0.00017 1.91477 A25 1.87818 -0.00087 0.00020 0.00007 0.00027 1.87845 A26 1.41489 0.00047 0.00014 -0.00022 -0.00007 1.41482 A27 1.75138 0.00035 -0.00051 -0.00006 -0.00056 1.75082 A28 2.35312 -0.00009 -0.00021 -0.00037 -0.00058 2.35253 A29 1.91753 0.00019 0.00006 0.00002 0.00008 1.91760 A30 1.95323 -0.00005 0.00017 0.00044 0.00061 1.95384 A31 1.93997 -0.00017 -0.00006 -0.00016 -0.00022 1.93975 A32 1.87162 -0.00006 0.00016 0.00003 0.00019 1.87181 A33 1.97878 0.00035 0.00001 -0.00005 -0.00004 1.97874 A34 1.83625 0.00006 0.00004 0.00007 0.00011 1.83637 A35 1.92571 0.00022 -0.00005 0.00008 0.00002 1.92573 A36 1.90486 -0.00044 -0.00010 0.00005 -0.00005 1.90481 A37 1.97837 0.00034 0.00005 -0.00006 -0.00001 1.97836 A38 1.94107 -0.00011 -0.00008 -0.00012 -0.00020 1.94086 A39 1.87065 -0.00011 0.00014 -0.00002 0.00012 1.87077 A40 1.92568 0.00016 -0.00005 0.00008 0.00003 1.92570 A41 1.90493 -0.00038 -0.00011 0.00004 -0.00007 1.90486 A42 1.83649 0.00006 0.00006 0.00010 0.00016 1.83665 A43 1.86399 -0.00015 -0.00008 -0.00003 -0.00011 1.86388 A44 1.86406 -0.00013 -0.00007 -0.00003 -0.00009 1.86397 A45 1.85751 -0.00014 0.00011 0.00017 0.00028 1.85779 A46 1.88814 0.00013 -0.00003 0.00000 -0.00003 1.88811 A47 1.89649 -0.00006 0.00000 0.00001 0.00001 1.89650 A48 1.88828 0.00015 0.00002 0.00000 0.00001 1.88829 A49 1.89476 -0.00008 -0.00005 0.00000 -0.00005 1.89471 A50 2.03125 -0.00001 -0.00004 -0.00015 -0.00018 2.03107 D1 -1.16346 -0.00077 -0.00034 -0.00012 -0.00046 -1.16392 D2 -2.94592 -0.00031 0.00044 0.00031 0.00075 -2.94517 D3 0.54388 -0.00030 -0.00035 0.00005 -0.00030 0.54358 D4 1.76829 -0.00041 -0.00043 -0.00080 -0.00123 1.76706 D5 -0.01417 0.00005 0.00035 -0.00037 -0.00002 -0.01419 D6 -2.80755 0.00006 -0.00044 -0.00063 -0.00108 -2.80863 D7 -0.00669 0.00002 0.00000 0.00010 0.00010 -0.00658 D8 2.93516 0.00039 0.00009 -0.00067 -0.00058 2.93458 D9 -2.94450 -0.00032 0.00008 0.00078 0.00086 -2.94364 D10 -0.00266 0.00005 0.00017 0.00001 0.00018 -0.00248 D11 -2.93526 -0.00021 -0.00003 -0.00062 -0.00065 -2.93591 D12 1.00354 -0.00019 0.00010 -0.00024 -0.00014 1.00339 D13 -1.00166 -0.00024 0.00030 -0.00015 0.00015 -1.00151 D14 -0.80449 0.00000 -0.00027 -0.00069 -0.00096 -0.80545 D15 3.13431 0.00002 -0.00015 -0.00031 -0.00046 3.13385 D16 1.12912 -0.00003 0.00005 -0.00022 -0.00017 1.12895 D17 1.22009 0.00026 -0.00018 -0.00069 -0.00088 1.21922 D18 -1.12429 0.00028 -0.00005 -0.00032 -0.00037 -1.12467 D19 -3.12949 0.00023 0.00014 -0.00023 -0.00008 -3.12957 D20 -0.52149 0.00031 0.00015 -0.00029 -0.00014 -0.52163 D21 -2.70317 -0.00008 0.00025 -0.00026 -0.00001 -2.70318 D22 1.58146 -0.00003 0.00014 -0.00030 -0.00016 1.58130 D23 1.20684 0.00075 -0.00025 -0.00008 -0.00033 1.20650 D24 -0.97484 0.00037 -0.00016 -0.00005 -0.00020 -0.97504 D25 -2.97340 0.00042 -0.00027 -0.00009 -0.00036 -2.97376 D26 2.95018 0.00031 -0.00056 -0.00053 -0.00110 2.94908 D27 0.76850 -0.00007 -0.00047 -0.00050 -0.00096 0.76754 D28 -1.23006 -0.00002 -0.00058 -0.00054 -0.00112 -1.23118 D29 1.15273 0.00099 0.00026 -0.00003 0.00023 1.15296 D30 -1.78306 0.00059 0.00018 0.00074 0.00092 -1.78214 D31 2.93547 0.00039 -0.00021 -0.00028 -0.00048 2.93499 D32 -0.00032 -0.00001 -0.00029 0.00050 0.00021 -0.00011 D33 -0.52810 0.00027 0.00050 -0.00001 0.00049 -0.52761 D34 2.81930 -0.00013 0.00042 0.00076 0.00118 2.82048 D35 -1.01269 0.00020 -0.00043 -0.00033 -0.00077 -1.01346 D36 2.92602 0.00024 -0.00028 0.00012 -0.00016 2.92586 D37 0.99198 0.00027 -0.00052 -0.00031 -0.00083 0.99115 D38 3.13957 -0.00003 -0.00020 -0.00020 -0.00040 3.13917 D39 0.79509 0.00001 -0.00004 0.00025 0.00021 0.79530 D40 -1.13895 0.00004 -0.00029 -0.00018 -0.00046 -1.13941 D41 1.11579 -0.00032 -0.00028 -0.00018 -0.00045 1.11534 D42 -1.22869 -0.00028 -0.00012 0.00027 0.00015 -1.22853 D43 3.12046 -0.00025 -0.00036 -0.00016 -0.00052 3.11994 D44 2.68123 0.00017 -0.00073 -0.00029 -0.00102 2.68021 D45 -1.60370 0.00012 -0.00062 -0.00027 -0.00089 -1.60459 D46 0.50006 -0.00026 -0.00062 -0.00023 -0.00085 0.49922 D47 0.98194 -0.00055 -0.00005 -0.00030 -0.00034 0.98160 D48 2.98020 -0.00060 0.00006 -0.00028 -0.00021 2.97999 D49 -1.19922 -0.00098 0.00006 -0.00023 -0.00017 -1.19939 D50 -0.76531 0.00005 -0.00008 -0.00006 -0.00015 -0.76546 D51 1.23294 0.00001 0.00003 -0.00004 -0.00002 1.23293 D52 -2.94648 -0.00037 0.00003 0.00000 0.00003 -2.94645 D53 0.00551 -0.00001 0.00022 0.00031 0.00053 0.00604 D54 1.66222 -0.00025 0.00056 -0.00009 0.00046 1.66268 D55 -1.88580 -0.00009 0.00068 0.00033 0.00101 -1.88479 D56 -1.69283 0.00029 -0.00006 0.00069 0.00063 -1.69220 D57 -0.03612 0.00005 0.00028 0.00029 0.00056 -0.03556 D58 2.69904 0.00021 0.00040 0.00071 0.00111 2.70015 D59 1.90129 0.00002 -0.00050 -0.00002 -0.00052 1.90078 D60 -2.72518 -0.00022 -0.00016 -0.00042 -0.00058 -2.72576 D61 0.00998 -0.00005 -0.00003 0.00000 -0.00003 0.00995 D62 1.90843 -0.00083 0.00028 0.00069 0.00098 1.90941 D63 -2.87465 0.00001 0.00042 0.00064 0.00106 -2.87359 D64 -0.07624 0.00020 0.00063 0.00099 0.00162 -0.07462 D65 -1.91424 0.00063 -0.00059 -0.00104 -0.00163 -1.91588 D66 0.06044 -0.00011 -0.00058 -0.00099 -0.00157 0.05887 D67 2.89499 -0.00001 -0.00057 -0.00085 -0.00142 2.89357 D68 0.01150 -0.00003 0.00027 0.00037 0.00064 0.01214 D69 2.20144 0.00020 0.00016 0.00023 0.00039 2.20183 D70 -2.07192 0.00015 0.00014 0.00041 0.00056 -2.07136 D71 -2.17732 -0.00025 0.00038 0.00056 0.00095 -2.17638 D72 0.01262 -0.00002 0.00028 0.00041 0.00069 0.01331 D73 2.02245 -0.00007 0.00026 0.00060 0.00086 2.02330 D74 2.09634 -0.00019 0.00042 0.00041 0.00082 2.09717 D75 -1.99690 0.00005 0.00031 0.00026 0.00057 -1.99633 D76 0.01293 -0.00001 0.00029 0.00045 0.00074 0.01366 D77 0.11041 -0.00028 -0.00096 -0.00155 -0.00251 0.10790 D78 2.13614 -0.00011 -0.00090 -0.00146 -0.00236 2.13378 D79 -1.92700 -0.00008 -0.00096 -0.00164 -0.00260 -1.92961 D80 -0.10463 0.00025 0.00094 0.00155 0.00249 -0.10214 D81 -2.13027 0.00009 0.00091 0.00146 0.00237 -2.12790 D82 1.93394 0.00006 0.00098 0.00165 0.00262 1.93656 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003902 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-5.936725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515729 0.694074 1.232550 2 6 0 -1.146894 1.344916 0.210903 3 6 0 -1.132754 -1.393134 0.204716 4 6 0 -0.505519 -0.740953 1.225959 5 6 0 0.255858 0.705904 -1.358795 6 1 0 -0.262164 1.451093 -1.928269 7 6 0 0.283010 -0.667871 -1.374701 8 1 0 -0.220856 -1.425576 -1.938301 9 1 0 -0.990086 -2.462780 0.053500 10 1 0 -1.025741 2.419967 0.075904 11 6 0 -2.331994 -0.800084 -0.490954 12 1 0 -2.419312 -1.177635 -1.526914 13 1 0 -3.237258 -1.176358 0.034114 14 6 0 -2.345283 0.741496 -0.479618 15 1 0 -2.452954 1.132466 -1.508493 16 1 0 -3.249498 1.094367 0.063154 17 8 0 1.469368 1.200217 -0.831543 18 8 0 1.506961 -1.129216 -0.847773 19 6 0 2.245907 0.045270 -0.410759 20 1 0 0.151509 -1.262007 1.916710 21 1 0 0.131559 1.218998 1.929107 22 1 0 3.204614 0.064698 -0.943848 23 1 0 2.297761 0.037430 0.685710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365916 0.000000 3 C 2.406990 2.738093 0.000000 4 C 1.435078 2.406771 1.364442 0.000000 5 C 2.703804 2.200000 2.962899 3.058437 0.000000 6 H 3.260084 2.317343 3.660216 3.848823 1.071426 7 C 3.048054 2.934293 2.241641 2.718556 1.374135 8 H 3.825462 3.626602 2.329191 3.249966 2.259710 9 H 3.403072 3.814172 1.089661 2.138727 3.686124 10 H 2.139311 1.090247 3.816777 3.403626 2.576600 11 C 2.915784 2.549135 1.507927 2.507449 3.117391 12 H 3.839475 3.316975 2.167998 3.381066 3.276052 13 H 3.513045 3.279893 2.122506 3.012054 4.205349 14 C 2.506200 1.508996 2.548565 2.913997 2.745933 15 H 3.385019 2.169621 3.325158 3.844403 2.746276 16 H 3.000203 2.122628 3.269298 3.499991 3.802679 17 O 2.908139 2.820010 3.817112 3.449874 1.412426 18 O 3.426865 3.779559 2.854029 2.915679 2.279049 19 C 3.278421 3.686006 3.723328 3.296564 2.301196 20 H 2.177047 3.375155 2.144167 1.086426 3.822629 21 H 1.086148 2.145349 3.375685 2.177543 3.330018 22 H 4.355889 4.680601 4.717757 4.372895 3.046061 23 H 2.940398 3.714917 3.747840 2.959075 2.965843 6 7 8 9 10 6 H 0.000000 7 C 2.256914 0.000000 8 H 2.876983 1.070347 0.000000 9 H 4.446986 2.623400 2.373768 0.000000 10 H 2.353396 3.654015 4.415095 4.882928 0.000000 11 C 3.379034 2.763464 2.634948 2.204928 3.520846 12 H 3.424119 2.754192 2.250316 2.488372 4.177776 13 H 4.427825 3.825651 3.612646 2.589409 4.222098 14 C 2.634673 3.113745 3.367067 3.519681 2.206142 15 H 2.253286 3.277898 3.422072 4.183970 2.490966 16 H 3.607934 4.201371 4.419118 4.214064 2.588914 17 O 2.064933 2.278644 3.313089 4.499973 2.921783 18 O 3.309874 1.410158 2.064566 2.970846 4.456956 19 C 3.251091 2.300156 3.252951 4.120376 4.071818 20 H 4.723971 3.347189 3.876406 2.493321 4.281520 21 H 3.884358 3.807671 4.698384 4.281527 2.493197 22 H 3.861311 3.042706 3.865708 4.997834 4.948038 23 H 3.922314 2.966811 3.920364 4.178597 4.134490 11 12 13 14 15 11 C 0.000000 12 H 1.106066 0.000000 13 H 1.112107 1.762341 0.000000 14 C 1.541679 2.187550 2.176627 0.000000 15 H 2.187411 2.310420 2.885384 1.105909 0.000000 16 H 2.176647 2.894740 2.270943 1.112081 1.762387 17 O 4.309009 4.610808 5.343201 3.858216 3.980887 18 O 3.869525 3.984871 4.825719 4.298241 4.607894 19 C 4.655989 4.950310 5.635192 4.644189 4.946344 20 H 3.489701 4.298232 3.877532 3.998798 4.924302 21 H 4.000310 4.918829 4.547269 3.487794 4.301662 22 H 5.622009 5.788946 6.632823 5.610251 5.785069 23 H 4.849804 5.350035 5.703884 4.838549 5.346301 16 17 18 19 20 16 H 0.000000 17 O 4.804101 0.000000 18 O 5.328978 2.329792 0.000000 19 C 5.614684 1.453951 1.454799 0.000000 20 H 4.533765 3.918187 3.081761 3.393021 0.000000 21 H 3.863789 3.067780 3.888046 3.364979 2.481115 22 H 6.612853 2.076799 2.077663 1.097123 4.389121 23 H 5.681266 2.083355 2.082786 1.097723 2.794690 21 22 23 21 H 0.000000 22 H 4.362333 0.000000 23 H 2.763073 1.865097 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 -0.579286 -0.690249 -1.449532 2 6 0 -1.001731 -1.364149 -0.339069 3 6 0 -1.050822 1.373274 -0.303615 4 6 0 -0.601662 0.744495 -1.428156 5 6 0 0.644263 -0.701525 0.961558 6 1 0 0.254274 -1.463612 1.605830 7 6 0 0.641654 0.672346 0.988351 8 1 0 0.229347 1.413038 1.641820 9 1 0 -0.908447 2.445039 -0.167924 10 1 0 -0.833210 -2.436771 -0.240468 11 6 0 -2.091758 0.745244 0.588503 12 1 0 -2.000824 1.112943 1.627690 13 1 0 -3.085021 1.102464 0.238354 14 6 0 -2.070766 -0.796060 0.561769 15 1 0 -1.983127 -1.197079 1.588676 16 1 0 -3.049099 -1.167580 0.185522 17 8 0 1.754875 -1.161352 0.219907 18 8 0 1.740218 1.168110 0.256284 19 6 0 2.416177 0.015765 -0.319581 20 1 0 -0.091442 1.286896 -2.219229 21 1 0 -0.055197 -1.193670 -2.256759 22 1 0 3.455085 0.016553 0.033050 23 1 0 2.270496 0.032874 -1.407460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486207 1.0759314 0.9867247 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8327087384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 0.000163 -0.000081 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100719681228E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9997 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 -0.000020432 0.000032030 0.000004732 2 6 -0.013764261 0.006225292 0.015458438 3 6 -0.012623522 -0.006435902 0.014045091 4 6 0.000014737 0.000007114 0.000035252 5 6 0.013868353 -0.006213021 -0.015436628 6 1 -0.000026942 -0.000029314 0.000003235 7 6 0.012684422 0.006392706 -0.014051399 8 1 -0.000032944 0.000027645 0.000006907 9 1 0.000015104 -0.000013224 -0.000011510 10 1 0.000020998 0.000006534 -0.000010475 11 6 -0.000024090 -0.000035205 -0.000006426 12 1 -0.000001985 0.000012848 -0.000000546 13 1 0.000005561 0.000019695 -0.000010128 14 6 -0.000020812 0.000032217 0.000000016 15 1 -0.000003775 -0.000013891 0.000001043 16 1 0.000006832 -0.000018998 -0.000005795 17 8 -0.000056950 -0.000025493 0.000004450 18 8 -0.000049735 0.000027621 -0.000004376 19 6 -0.000005729 0.000002492 -0.000003192 20 1 0.000001847 -0.000002296 -0.000000799 21 1 -0.000003612 0.000001512 -0.000008236 22 1 0.000008890 -0.000000729 -0.000011019 23 1 0.000008048 0.000000367 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.015458438 RMS 0.005012530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020935916 RMS 0.002321494 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -7.63D-07 DEPred=-5.94D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.05D-03 DXMaxT set to 1.61D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00304 0.00515 0.00632 0.01376 0.01608 Eigenvalues --- 0.01629 0.01775 0.02014 0.02116 0.02463 Eigenvalues --- 0.02771 0.03116 0.03360 0.03565 0.04178 Eigenvalues --- 0.04807 0.05144 0.05337 0.07043 0.07140 Eigenvalues --- 0.07389 0.07582 0.07694 0.08089 0.08547 Eigenvalues --- 0.08691 0.10161 0.10786 0.11142 0.11407 Eigenvalues --- 0.11649 0.12240 0.12864 0.14899 0.15505 Eigenvalues --- 0.15742 0.19680 0.20099 0.25706 0.26254 Eigenvalues --- 0.28925 0.31838 0.32074 0.32670 0.32912 Eigenvalues --- 0.33010 0.33193 0.33293 0.33385 0.33509 Eigenvalues --- 0.33793 0.33948 0.35948 0.36220 0.36363 Eigenvalues --- 0.37137 0.38039 0.39401 0.45119 0.53693 Eigenvalues --- 0.561621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.68034923D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28186 -0.25760 -0.07405 0.05299 -0.00320 Iteration 1 RMS(Cart)= 0.00036337 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58121 0.00032 0.00008 -0.00019 -0.00011 2.58110 R2 2.71190 0.00078 0.00003 -0.00001 0.00002 2.71193 R3 2.05252 -0.00001 0.00000 -0.00002 -0.00001 2.05251 R4 4.15740 0.02094 0.00000 0.00000 0.00000 4.15740 R5 2.06027 0.00001 0.00012 -0.00004 0.00008 2.06035 R6 2.85159 0.00030 0.00002 -0.00003 -0.00001 2.85158 R7 2.57842 0.00043 0.00004 0.00011 0.00015 2.57857 R8 4.23609 0.01971 0.00000 0.00000 0.00000 4.23609 R9 2.05916 0.00002 0.00012 -0.00001 0.00011 2.05927 R10 2.84957 0.00032 0.00002 -0.00002 -0.00001 2.84956 R11 2.05305 0.00000 0.00000 0.00001 0.00002 2.05306 R12 2.02470 -0.00001 0.00004 -0.00004 0.00000 2.02470 R13 2.59674 -0.00142 0.00000 0.00003 0.00003 2.59677 R14 2.66910 -0.00003 -0.00004 -0.00012 -0.00016 2.66894 R15 2.02266 -0.00001 0.00004 -0.00004 0.00000 2.02267 R16 2.66481 -0.00002 -0.00002 -0.00012 -0.00014 2.66467 R17 2.09016 0.00000 0.00003 -0.00004 -0.00001 2.09015 R18 2.10158 -0.00002 0.00001 -0.00007 -0.00006 2.10152 R19 2.91335 0.00073 0.00016 -0.00016 0.00000 2.91335 R20 2.08987 -0.00001 0.00003 -0.00005 -0.00002 2.08985 R21 2.10153 -0.00001 0.00002 -0.00007 -0.00005 2.10148 R22 2.74757 -0.00007 0.00002 0.00001 0.00002 2.74759 R23 2.74917 -0.00007 0.00002 0.00001 0.00003 2.74920 R24 2.07326 0.00001 0.00002 0.00003 0.00005 2.07331 R25 2.07440 0.00000 0.00001 -0.00001 0.00000 2.07439 A1 2.06726 0.00033 -0.00005 -0.00005 -0.00010 2.06717 A2 2.12324 -0.00017 0.00001 -0.00002 -0.00001 2.12323 A3 2.07371 -0.00009 -0.00001 0.00008 0.00007 2.07377 A4 1.67160 0.00030 -0.00005 0.00017 0.00012 1.67172 A5 2.10728 0.00026 -0.00006 -0.00004 -0.00010 2.10717 A6 2.11612 -0.00058 0.00010 -0.00001 0.00009 2.11622 A7 1.69835 -0.00057 -0.00026 -0.00018 -0.00044 1.69791 A8 1.63456 0.00034 0.00004 0.00009 0.00013 1.63469 A9 2.01075 0.00028 0.00005 0.00002 0.00007 2.01082 A10 1.65326 0.00045 -0.00011 0.00005 -0.00006 1.65320 A11 2.10934 0.00029 -0.00008 0.00001 -0.00007 2.10927 A12 2.12106 -0.00065 0.00014 -0.00001 0.00013 2.12119 A13 1.70836 -0.00079 -0.00018 -0.00009 -0.00027 1.70809 A14 1.62080 0.00047 0.00000 0.00003 0.00002 1.62083 A15 2.01105 0.00030 0.00004 0.00000 0.00003 2.01108 A16 2.06933 0.00037 -0.00002 -0.00004 -0.00006 2.06927 A17 2.07256 -0.00009 -0.00002 0.00005 0.00003 2.07259 A18 2.12309 -0.00020 -0.00001 0.00002 0.00001 2.12310 A19 1.43935 0.00064 -0.00020 0.00006 -0.00013 1.43922 A20 1.88730 -0.00118 -0.00005 -0.00006 -0.00011 1.88719 A21 1.75160 0.00045 -0.00008 -0.00012 -0.00020 1.75140 A22 2.34442 -0.00004 -0.00016 -0.00014 -0.00030 2.34412 A23 1.95023 -0.00011 0.00026 0.00016 0.00042 1.95065 A24 1.91477 0.00023 0.00004 0.00003 0.00007 1.91483 A25 1.87845 -0.00090 0.00004 -0.00002 0.00002 1.87847 A26 1.41482 0.00048 -0.00023 -0.00006 -0.00029 1.41453 A27 1.75082 0.00038 0.00001 -0.00002 -0.00001 1.75081 A28 2.35253 -0.00006 -0.00020 -0.00013 -0.00033 2.35220 A29 1.91760 0.00018 0.00002 0.00001 0.00003 1.91763 A30 1.95384 -0.00008 0.00026 0.00016 0.00042 1.95427 A31 1.93975 -0.00014 -0.00002 0.00010 0.00008 1.93983 A32 1.87181 -0.00005 0.00009 0.00009 0.00018 1.87199 A33 1.97874 0.00034 -0.00005 -0.00004 -0.00009 1.97866 A34 1.83637 0.00005 0.00003 0.00004 0.00008 1.83644 A35 1.92573 0.00022 0.00000 -0.00009 -0.00009 1.92565 A36 1.90481 -0.00045 -0.00005 -0.00010 -0.00015 1.90466 A37 1.97836 0.00034 -0.00004 0.00001 -0.00003 1.97833 A38 1.94086 -0.00009 -0.00002 0.00010 0.00008 1.94095 A39 1.87077 -0.00011 0.00008 0.00005 0.00013 1.87090 A40 1.92570 0.00015 0.00000 -0.00010 -0.00010 1.92560 A41 1.90486 -0.00038 -0.00005 -0.00010 -0.00015 1.90471 A42 1.83665 0.00006 0.00004 0.00005 0.00009 1.83674 A43 1.86388 -0.00012 -0.00003 0.00001 -0.00002 1.86386 A44 1.86397 -0.00010 -0.00003 0.00002 -0.00001 1.86396 A45 1.85779 -0.00017 0.00006 0.00001 0.00008 1.85787 A46 1.88811 0.00014 0.00000 0.00000 0.00000 1.88811 A47 1.89650 -0.00006 0.00001 0.00000 0.00000 1.89651 A48 1.88829 0.00015 0.00000 -0.00002 -0.00001 1.88828 A49 1.89471 -0.00008 -0.00002 0.00001 0.00000 1.89471 A50 2.03107 0.00000 -0.00005 -0.00001 -0.00005 2.03102 D1 -1.16392 -0.00076 -0.00008 0.00003 -0.00005 -1.16397 D2 -2.94517 -0.00033 0.00028 0.00015 0.00042 -2.94475 D3 0.54358 -0.00028 -0.00005 0.00024 0.00020 0.54378 D4 1.76706 -0.00039 -0.00035 0.00009 -0.00027 1.76679 D5 -0.01419 0.00004 0.00000 0.00021 0.00021 -0.01399 D6 -2.80863 0.00009 -0.00032 0.00030 -0.00002 -2.80865 D7 -0.00658 0.00002 0.00000 -0.00002 -0.00002 -0.00660 D8 2.93458 0.00040 -0.00024 0.00010 -0.00014 2.93444 D9 -2.94364 -0.00033 0.00027 -0.00007 0.00020 -2.94344 D10 -0.00248 0.00005 0.00003 0.00005 0.00008 -0.00240 D11 -2.93591 -0.00021 -0.00025 -0.00020 -0.00045 -2.93636 D12 1.00339 -0.00021 -0.00001 -0.00006 -0.00008 1.00332 D13 -1.00151 -0.00026 -0.00001 -0.00002 -0.00002 -1.00154 D14 -0.80545 0.00001 -0.00038 -0.00024 -0.00062 -0.80607 D15 3.13385 0.00001 -0.00014 -0.00011 -0.00025 3.13361 D16 1.12895 -0.00004 -0.00013 -0.00006 -0.00019 1.12875 D17 1.21922 0.00028 -0.00035 -0.00023 -0.00058 1.21864 D18 -1.12467 0.00027 -0.00012 -0.00009 -0.00021 -1.12487 D19 -3.12957 0.00023 -0.00011 -0.00004 -0.00016 -3.12972 D20 -0.52163 0.00030 -0.00003 -0.00039 -0.00042 -0.52205 D21 -2.70318 -0.00009 0.00002 -0.00034 -0.00033 -2.70350 D22 1.58130 -0.00005 -0.00007 -0.00048 -0.00055 1.58075 D23 1.20650 0.00077 -0.00005 -0.00014 -0.00019 1.20631 D24 -0.97504 0.00038 0.00000 -0.00008 -0.00009 -0.97513 D25 -2.97376 0.00042 -0.00009 -0.00022 -0.00031 -2.97407 D26 2.94908 0.00033 -0.00032 -0.00029 -0.00060 2.94848 D27 0.76754 -0.00005 -0.00027 -0.00024 -0.00051 0.76703 D28 -1.23118 -0.00001 -0.00035 -0.00038 -0.00073 -1.23191 D29 1.15296 0.00100 0.00006 0.00001 0.00007 1.15303 D30 -1.78214 0.00058 0.00031 -0.00012 0.00019 -1.78195 D31 2.93499 0.00041 -0.00024 -0.00006 -0.00030 2.93469 D32 -0.00011 -0.00001 0.00001 -0.00019 -0.00018 -0.00029 D33 -0.52761 0.00025 0.00011 -0.00005 0.00006 -0.52755 D34 2.82048 -0.00016 0.00036 -0.00018 0.00018 2.82066 D35 -1.01346 0.00024 -0.00016 -0.00009 -0.00025 -1.01370 D36 2.92586 0.00024 0.00011 0.00007 0.00018 2.92604 D37 0.99115 0.00029 -0.00012 -0.00009 -0.00021 0.99094 D38 3.13917 -0.00001 -0.00001 -0.00010 -0.00011 3.13906 D39 0.79530 -0.00001 0.00026 0.00006 0.00032 0.79562 D40 -1.13941 0.00004 0.00003 -0.00010 -0.00007 -1.13948 D41 1.11534 -0.00031 -0.00003 -0.00009 -0.00012 1.11522 D42 -1.22853 -0.00030 0.00024 0.00007 0.00031 -1.22822 D43 3.11994 -0.00025 0.00001 -0.00009 -0.00008 3.11986 D44 2.68021 0.00018 -0.00024 -0.00015 -0.00039 2.67981 D45 -1.60459 0.00014 -0.00016 0.00000 -0.00016 -1.60475 D46 0.49922 -0.00026 -0.00019 -0.00009 -0.00027 0.49894 D47 0.98160 -0.00057 -0.00012 -0.00023 -0.00035 0.98125 D48 2.97999 -0.00061 -0.00005 -0.00008 -0.00012 2.97987 D49 -1.19939 -0.00100 -0.00007 -0.00016 -0.00023 -1.19962 D50 -0.76546 0.00004 0.00007 -0.00014 -0.00007 -0.76553 D51 1.23293 0.00000 0.00015 0.00001 0.00016 1.23309 D52 -2.94645 -0.00039 0.00012 -0.00008 0.00005 -2.94640 D53 0.00604 -0.00001 0.00010 0.00014 0.00024 0.00628 D54 1.66268 -0.00025 -0.00028 -0.00002 -0.00030 1.66238 D55 -1.88479 -0.00010 0.00006 0.00016 0.00022 -1.88457 D56 -1.69220 0.00029 0.00051 0.00017 0.00068 -1.69152 D57 -0.03556 0.00004 0.00013 0.00001 0.00014 -0.03542 D58 2.70015 0.00020 0.00047 0.00019 0.00066 2.70081 D59 1.90078 0.00004 0.00000 -0.00002 -0.00002 1.90076 D60 -2.72576 -0.00020 -0.00038 -0.00017 -0.00055 -2.72632 D61 0.00995 -0.00005 -0.00004 0.00001 -0.00003 0.00991 D62 1.90941 -0.00084 0.00028 0.00028 0.00056 1.90997 D63 -2.87359 0.00001 0.00008 0.00033 0.00041 -2.87318 D64 -0.07462 0.00019 0.00036 0.00039 0.00075 -0.07386 D65 -1.91588 0.00065 -0.00035 -0.00038 -0.00073 -1.91660 D66 0.05887 -0.00011 -0.00030 -0.00040 -0.00070 0.05817 D67 2.89357 -0.00001 -0.00014 -0.00033 -0.00047 2.89310 D68 0.01214 -0.00004 0.00014 0.00026 0.00040 0.01254 D69 2.20183 0.00022 0.00008 0.00032 0.00040 2.20223 D70 -2.07136 0.00015 0.00010 0.00026 0.00036 -2.07100 D71 -2.17638 -0.00027 0.00020 0.00023 0.00042 -2.17595 D72 0.01331 -0.00001 0.00014 0.00029 0.00043 0.01374 D73 2.02330 -0.00008 0.00016 0.00023 0.00039 2.02369 D74 2.09717 -0.00020 0.00019 0.00028 0.00047 2.09763 D75 -1.99633 0.00006 0.00013 0.00034 0.00047 -1.99586 D76 0.01366 -0.00001 0.00015 0.00028 0.00043 0.01410 D77 0.10790 -0.00027 -0.00053 -0.00062 -0.00115 0.10675 D78 2.13378 -0.00011 -0.00049 -0.00063 -0.00113 2.13265 D79 -1.92961 -0.00006 -0.00055 -0.00064 -0.00119 -1.93080 D80 -0.10214 0.00024 0.00050 0.00063 0.00113 -0.10101 D81 -2.12790 0.00009 0.00047 0.00063 0.00110 -2.12680 D82 1.93656 0.00004 0.00054 0.00064 0.00117 1.93773 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002391 0.001800 NO RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-1.131668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515893 0.694067 1.232702 2 6 0 -1.146893 1.344779 0.210948 3 6 0 -1.132986 -1.393106 0.204757 4 6 0 -0.505767 -0.740972 1.226144 5 6 0 0.255979 0.705812 -1.358661 6 1 0 -0.262443 1.450664 -1.928209 7 6 0 0.283175 -0.667979 -1.374367 8 1 0 -0.220992 -1.425537 -1.937900 9 1 0 -0.990124 -2.462766 0.053413 10 1 0 -1.025327 2.419797 0.075703 11 6 0 -2.332057 -0.800054 -0.491194 12 1 0 -2.419033 -1.177324 -1.527281 13 1 0 -3.237536 -1.176264 0.033480 14 6 0 -2.345355 0.741525 -0.479578 15 1 0 -2.453130 1.132570 -1.508405 16 1 0 -3.249567 1.094122 0.063324 17 8 0 1.469219 1.200294 -0.831172 18 8 0 1.506927 -1.129231 -0.847098 19 6 0 2.246163 0.045407 -0.410928 20 1 0 0.151232 -1.262081 1.916895 21 1 0 0.131458 1.219029 1.929159 22 1 0 3.204428 0.064805 -0.944866 23 1 0 2.299026 0.037726 0.685493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365858 0.000000 3 C 2.407024 2.737927 0.000000 4 C 1.435090 2.406663 1.364519 0.000000 5 C 2.703902 2.200000 2.962930 3.058538 0.000000 6 H 3.260067 2.317209 3.659838 3.848691 1.071424 7 C 3.048030 2.934198 2.241641 2.718532 1.374150 8 H 3.825233 3.626223 2.328897 3.249754 2.259573 9 H 3.403118 3.814026 1.089719 2.138802 3.686002 10 H 2.139232 1.090290 3.816605 3.403516 2.576216 11 C 2.915933 2.549103 1.507922 2.507603 3.117380 12 H 3.839472 3.316743 2.168049 3.381174 3.275717 13 H 3.513348 3.279930 2.122614 3.012389 4.205343 14 C 2.506210 1.508991 2.548491 2.913996 2.746088 15 H 3.385091 2.169669 3.325169 3.844495 2.746601 16 H 3.000077 2.122701 3.268978 3.499736 3.802850 17 O 2.908009 2.819741 3.817112 3.449875 1.412342 18 O 3.426629 3.779280 2.853974 2.915479 2.279025 19 C 3.278907 3.686181 3.723846 3.297198 2.301123 20 H 2.177083 3.375071 2.144248 1.086434 3.822675 21 H 1.086141 2.145284 3.375741 2.177588 3.329963 22 H 4.356439 4.680623 4.718081 4.373569 3.045565 23 H 2.941767 3.715904 3.749279 2.960665 2.966302 6 7 8 9 10 6 H 0.000000 7 C 2.256787 0.000000 8 H 2.876516 1.070350 0.000000 9 H 4.446491 2.623186 2.373338 0.000000 10 H 2.353057 3.653662 4.414538 4.882741 0.000000 11 C 3.378468 2.763490 2.634536 2.204993 3.520846 12 H 3.423148 2.754041 2.249800 2.488521 4.177470 13 H 4.427206 3.825675 3.612203 2.589662 4.222239 14 C 2.634375 3.113923 3.366865 3.519690 2.206220 15 H 2.253116 3.278309 3.422107 4.184030 2.490979 16 H 3.607802 4.201454 4.418805 4.213862 2.589365 17 O 2.065146 2.278641 3.313103 4.499874 2.921023 18 O 3.309884 1.410084 2.064789 2.970606 4.456398 19 C 3.251152 2.300099 3.253025 4.120691 4.071509 20 H 4.723869 3.347055 3.876173 2.493372 4.281414 21 H 3.884340 3.807506 4.698095 4.281587 2.493050 22 H 3.860927 3.042230 3.865325 4.997943 4.947563 23 H 3.922876 2.967272 3.920947 4.179772 4.134905 11 12 13 14 15 11 C 0.000000 12 H 1.106062 0.000000 13 H 1.112074 1.762362 0.000000 14 C 1.541681 2.187485 2.176495 0.000000 15 H 2.187331 2.310223 2.885033 1.105901 0.000000 16 H 2.176515 2.894697 2.270613 1.112055 1.762420 17 O 4.308907 4.610438 5.343145 3.858117 3.980962 18 O 3.869473 3.984736 4.825719 4.298242 4.608159 19 C 4.656323 4.950289 5.635684 4.644495 4.946689 20 H 3.489855 4.298348 3.877934 3.998809 4.924403 21 H 4.000464 4.918789 4.547653 3.487783 4.301677 22 H 5.621962 5.788385 6.632971 5.610217 5.784951 23 H 4.851123 5.350962 5.705472 4.839732 5.347417 16 17 18 19 20 16 H 0.000000 17 O 4.803992 0.000000 18 O 5.328827 2.329884 0.000000 19 C 5.614958 1.453963 1.454815 0.000000 20 H 4.533525 3.918195 3.081431 3.393673 0.000000 21 H 3.863712 3.067472 3.887653 3.365319 2.481219 22 H 6.612865 2.076827 2.077688 1.097150 4.390024 23 H 5.682425 2.083367 2.082797 1.097722 2.796224 21 22 23 21 H 0.000000 22 H 4.362957 0.000000 23 H 2.764151 1.865089 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 -0.579269 -0.690225 -1.449611 2 6 0 -1.001607 -1.364044 -0.339131 3 6 0 -1.051032 1.373205 -0.303549 4 6 0 -0.601791 0.744529 -1.428209 5 6 0 0.644350 -0.701439 0.961554 6 1 0 0.253946 -1.463234 1.605916 7 6 0 0.641692 0.672451 0.988187 8 1 0 0.228993 1.412952 1.641629 9 1 0 -0.908498 2.444990 -0.167719 10 1 0 -0.832603 -2.436620 -0.240380 11 6 0 -2.091806 0.745107 0.588702 12 1 0 -2.000613 1.112503 1.627970 13 1 0 -3.085191 1.102227 0.238904 14 6 0 -2.070811 -0.796193 0.561648 15 1 0 -1.983355 -1.197318 1.588520 16 1 0 -3.049122 -1.167464 0.185177 17 8 0 1.754742 -1.161372 0.219799 18 8 0 1.740047 1.168186 0.255930 19 6 0 2.416541 0.015735 -0.319135 20 1 0 -0.091552 1.287030 -2.219214 21 1 0 -0.055007 -1.193637 -2.256721 22 1 0 3.455135 0.016566 0.034503 23 1 0 2.271961 0.032740 -1.407161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487035 1.0758958 0.9866925 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8324309669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000012 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100720966915E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9997 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 0.000006241 -0.000019210 0.000030699 2 6 -0.013795565 0.006309133 0.015411649 3 6 -0.012576862 -0.006440141 0.014101362 4 6 -0.000032780 -0.000031808 -0.000027352 5 6 0.013811751 -0.006255497 -0.015438285 6 1 -0.000000313 -0.000012278 0.000002141 7 6 0.012641897 0.006430357 -0.014064452 8 1 -0.000002399 0.000010804 0.000005451 9 1 -0.000000079 0.000014234 0.000002250 10 1 -0.000000199 -0.000004916 -0.000004650 11 6 -0.000004159 -0.000024837 0.000005519 12 1 0.000000112 -0.000000775 0.000002490 13 1 0.000003770 -0.000002386 -0.000002318 14 6 -0.000008571 0.000023975 -0.000004281 15 1 -0.000001771 0.000000008 0.000002714 16 1 0.000004984 0.000002888 0.000000831 17 8 -0.000023520 -0.000013287 -0.000005221 18 8 -0.000021245 0.000016062 -0.000012028 19 6 0.000006300 -0.000000122 0.000009291 20 1 -0.000007173 0.000000827 -0.000007093 21 1 -0.000001519 -0.000002999 -0.000000641 22 1 0.000002434 -0.000000742 -0.000005793 23 1 -0.000001332 0.000000712 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.015438285 RMS 0.005012106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020948755 RMS 0.002323193 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -1.29D-07 DEPred=-1.13D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.35D-03 DXMaxT set to 1.61D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00517 0.00602 0.01367 0.01549 Eigenvalues --- 0.01625 0.01777 0.02010 0.02148 0.02446 Eigenvalues --- 0.02770 0.03096 0.03172 0.03365 0.04118 Eigenvalues --- 0.04809 0.05123 0.05369 0.07048 0.07197 Eigenvalues --- 0.07304 0.07581 0.07648 0.08092 0.08545 Eigenvalues --- 0.08762 0.10177 0.10823 0.11053 0.11408 Eigenvalues --- 0.11658 0.12338 0.12904 0.14920 0.15498 Eigenvalues --- 0.15739 0.19587 0.20127 0.25724 0.26479 Eigenvalues --- 0.31148 0.32108 0.32472 0.32849 0.33009 Eigenvalues --- 0.33192 0.33289 0.33384 0.33509 0.33791 Eigenvalues --- 0.33904 0.34674 0.35976 0.36323 0.36420 Eigenvalues --- 0.36605 0.38029 0.39402 0.44840 0.54514 Eigenvalues --- 0.574511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.68108049D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95858 0.15457 -0.15541 0.03532 0.00694 Iteration 1 RMS(Cart)= 0.00014176 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58110 0.00038 0.00004 0.00008 0.00013 2.58123 R2 2.71193 0.00078 0.00001 -0.00001 0.00000 2.71193 R3 2.05251 0.00000 0.00000 -0.00001 -0.00001 2.05250 R4 4.15740 0.02095 0.00000 0.00000 0.00000 4.15740 R5 2.06035 0.00000 0.00002 -0.00002 0.00001 2.06036 R6 2.85158 0.00028 -0.00004 0.00004 0.00001 2.85159 R7 2.57857 0.00034 0.00001 -0.00013 -0.00012 2.57845 R8 4.23609 0.01973 0.00000 0.00000 0.00000 4.23609 R9 2.05927 -0.00001 0.00002 -0.00004 -0.00001 2.05926 R10 2.84956 0.00031 -0.00004 0.00005 0.00001 2.84957 R11 2.05306 -0.00001 0.00000 -0.00002 -0.00002 2.05305 R12 2.02470 -0.00001 0.00000 -0.00002 -0.00002 2.02468 R13 2.59677 -0.00143 0.00000 0.00002 0.00002 2.59679 R14 2.66894 0.00000 -0.00002 -0.00005 -0.00007 2.66887 R15 2.02267 -0.00001 0.00000 -0.00002 -0.00002 2.02265 R16 2.66467 0.00001 -0.00002 -0.00005 -0.00007 2.66460 R17 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09015 R18 2.10152 0.00000 -0.00001 -0.00001 -0.00002 2.10150 R19 2.91335 0.00076 0.00005 0.00004 0.00009 2.91344 R20 2.08985 0.00000 0.00000 -0.00001 -0.00001 2.08984 R21 2.10148 0.00000 -0.00001 -0.00001 -0.00002 2.10146 R22 2.74759 -0.00007 0.00001 0.00000 0.00001 2.74760 R23 2.74920 -0.00007 0.00001 0.00000 0.00001 2.74921 R24 2.07331 0.00000 0.00001 0.00001 0.00002 2.07333 R25 2.07439 0.00000 0.00001 -0.00002 -0.00001 2.07439 A1 2.06717 0.00033 -0.00001 0.00000 -0.00002 2.06715 A2 2.12323 -0.00016 0.00000 0.00002 0.00001 2.12324 A3 2.07377 -0.00010 0.00000 0.00000 0.00000 2.07377 A4 1.67172 0.00029 0.00002 0.00009 0.00011 1.67183 A5 2.10717 0.00028 0.00000 0.00003 0.00003 2.10720 A6 2.11622 -0.00059 0.00001 -0.00007 -0.00005 2.11616 A7 1.69791 -0.00057 -0.00004 -0.00008 -0.00012 1.69779 A8 1.63469 0.00034 -0.00002 0.00003 0.00001 1.63471 A9 2.01082 0.00028 0.00000 0.00002 0.00002 2.01084 A10 1.65320 0.00046 0.00003 0.00007 0.00011 1.65331 A11 2.10927 0.00029 -0.00001 -0.00002 -0.00003 2.10923 A12 2.12119 -0.00065 0.00002 -0.00001 0.00001 2.12120 A13 1.70809 -0.00078 -0.00007 -0.00001 -0.00008 1.70801 A14 1.62083 0.00047 -0.00001 0.00003 0.00002 1.62084 A15 2.01108 0.00031 0.00000 0.00000 0.00001 2.01109 A16 2.06927 0.00039 -0.00001 0.00001 -0.00001 2.06926 A17 2.07259 -0.00010 0.00000 0.00002 0.00002 2.07260 A18 2.12310 -0.00021 -0.00001 -0.00002 -0.00003 2.12307 A19 1.43922 0.00063 -0.00012 0.00010 -0.00002 1.43920 A20 1.88719 -0.00118 0.00000 -0.00002 -0.00002 1.88717 A21 1.75140 0.00045 0.00007 -0.00012 -0.00005 1.75135 A22 2.34412 -0.00003 -0.00004 -0.00006 -0.00009 2.34402 A23 1.95065 -0.00012 0.00006 0.00007 0.00013 1.95078 A24 1.91483 0.00023 0.00001 0.00000 0.00001 1.91484 A25 1.87847 -0.00090 -0.00001 0.00001 0.00000 1.87847 A26 1.41453 0.00049 -0.00009 0.00000 -0.00009 1.41443 A27 1.75081 0.00038 0.00008 -0.00002 0.00006 1.75087 A28 2.35220 -0.00005 -0.00005 -0.00005 -0.00010 2.35210 A29 1.91763 0.00019 0.00001 0.00000 0.00001 1.91764 A30 1.95427 -0.00009 0.00007 0.00006 0.00012 1.95439 A31 1.93983 -0.00015 -0.00002 0.00002 0.00000 1.93983 A32 1.87199 -0.00007 0.00000 0.00001 0.00002 1.87201 A33 1.97866 0.00035 -0.00001 -0.00001 -0.00001 1.97864 A34 1.83644 0.00005 0.00001 -0.00001 0.00000 1.83644 A35 1.92565 0.00022 0.00001 -0.00002 -0.00001 1.92563 A36 1.90466 -0.00044 0.00000 0.00000 0.00000 1.90466 A37 1.97833 0.00033 -0.00001 -0.00003 -0.00004 1.97828 A38 1.94095 -0.00009 -0.00001 0.00005 0.00004 1.94098 A39 1.87090 -0.00012 0.00000 -0.00002 -0.00001 1.87088 A40 1.92560 0.00016 0.00001 -0.00001 0.00000 1.92560 A41 1.90471 -0.00037 0.00000 0.00000 0.00000 1.90471 A42 1.83674 0.00005 0.00001 0.00000 0.00002 1.83676 A43 1.86386 -0.00012 -0.00001 0.00002 0.00001 1.86387 A44 1.86396 -0.00010 -0.00001 0.00002 0.00001 1.86397 A45 1.85787 -0.00017 0.00000 -0.00001 -0.00001 1.85787 A46 1.88811 0.00014 0.00000 0.00000 0.00000 1.88811 A47 1.89651 -0.00007 0.00000 -0.00001 0.00000 1.89651 A48 1.88828 0.00015 0.00000 -0.00001 -0.00002 1.88826 A49 1.89471 -0.00008 0.00000 0.00000 0.00001 1.89471 A50 2.03102 0.00000 -0.00001 0.00003 0.00002 2.03103 D1 -1.16397 -0.00076 0.00001 0.00002 0.00003 -1.16394 D2 -2.94475 -0.00033 0.00005 0.00006 0.00010 -2.94465 D3 0.54378 -0.00028 0.00001 0.00010 0.00011 0.54388 D4 1.76679 -0.00038 -0.00008 0.00008 -0.00001 1.76679 D5 -0.01399 0.00004 -0.00005 0.00011 0.00007 -0.01392 D6 -2.80865 0.00009 -0.00008 0.00016 0.00007 -2.80858 D7 -0.00660 0.00002 0.00000 0.00006 0.00006 -0.00654 D8 2.93444 0.00040 -0.00010 0.00007 -0.00003 2.93441 D9 -2.94344 -0.00033 0.00009 0.00000 0.00010 -2.94335 D10 -0.00240 0.00005 -0.00001 0.00002 0.00000 -0.00240 D11 -2.93636 -0.00021 -0.00008 -0.00021 -0.00029 -2.93665 D12 1.00332 -0.00023 0.00000 -0.00018 -0.00018 1.00313 D13 -1.00154 -0.00027 -0.00004 -0.00012 -0.00016 -1.00170 D14 -0.80607 0.00002 -0.00008 -0.00018 -0.00026 -0.80633 D15 3.13361 0.00000 -0.00001 -0.00014 -0.00015 3.13346 D16 1.12875 -0.00004 -0.00005 -0.00008 -0.00013 1.12862 D17 1.21864 0.00030 -0.00009 -0.00016 -0.00026 1.21838 D18 -1.12487 0.00028 -0.00002 -0.00013 -0.00015 -1.12502 D19 -3.12972 0.00024 -0.00006 -0.00007 -0.00013 -3.12985 D20 -0.52205 0.00031 -0.00001 -0.00016 -0.00017 -0.52222 D21 -2.70350 -0.00009 0.00000 -0.00017 -0.00017 -2.70367 D22 1.58075 -0.00004 -0.00001 -0.00019 -0.00020 1.58055 D23 1.20631 0.00076 0.00001 -0.00005 -0.00004 1.20628 D24 -0.97513 0.00037 0.00002 -0.00006 -0.00004 -0.97517 D25 -2.97407 0.00042 0.00001 -0.00008 -0.00007 -2.97414 D26 2.94848 0.00034 -0.00004 -0.00012 -0.00017 2.94831 D27 0.76703 -0.00005 -0.00004 -0.00013 -0.00017 0.76686 D28 -1.23191 0.00000 -0.00005 -0.00015 -0.00020 -1.23211 D29 1.15303 0.00099 -0.00001 -0.00007 -0.00008 1.15295 D30 -1.78195 0.00058 0.00010 -0.00009 0.00002 -1.78193 D31 2.93469 0.00041 -0.00007 -0.00004 -0.00011 2.93457 D32 -0.00029 0.00000 0.00004 -0.00006 -0.00002 -0.00031 D33 -0.52755 0.00025 -0.00002 -0.00015 -0.00016 -0.52771 D34 2.82066 -0.00016 0.00009 -0.00016 -0.00007 2.82059 D35 -1.01370 0.00024 -0.00001 -0.00011 -0.00012 -1.01382 D36 2.92604 0.00023 0.00007 -0.00006 0.00002 2.92606 D37 0.99094 0.00029 0.00003 -0.00012 -0.00009 0.99085 D38 3.13906 -0.00001 0.00000 -0.00010 -0.00010 3.13897 D39 0.79562 -0.00002 0.00009 -0.00005 0.00004 0.79566 D40 -1.13948 0.00005 0.00004 -0.00011 -0.00007 -1.13955 D41 1.11522 -0.00031 0.00001 -0.00011 -0.00009 1.11512 D42 -1.22822 -0.00031 0.00010 -0.00006 0.00004 -1.22818 D43 3.11986 -0.00025 0.00005 -0.00012 -0.00006 3.11980 D44 2.67981 0.00019 0.00001 0.00004 0.00006 2.67987 D45 -1.60475 0.00013 0.00002 0.00005 0.00007 -1.60468 D46 0.49894 -0.00025 0.00002 0.00006 0.00008 0.49902 D47 0.98125 -0.00056 -0.00002 -0.00006 -0.00008 0.98117 D48 2.97987 -0.00062 -0.00001 -0.00005 -0.00007 2.97980 D49 -1.19962 -0.00100 -0.00001 -0.00004 -0.00006 -1.19968 D50 -0.76553 0.00004 0.00006 -0.00006 0.00000 -0.76553 D51 1.23309 -0.00001 0.00007 -0.00005 0.00002 1.23310 D52 -2.94640 -0.00040 0.00007 -0.00004 0.00003 -2.94638 D53 0.00628 -0.00002 0.00000 0.00013 0.00014 0.00641 D54 1.66238 -0.00025 -0.00017 0.00012 -0.00004 1.66234 D55 -1.88457 -0.00010 -0.00009 0.00016 0.00007 -1.88451 D56 -1.69152 0.00027 0.00019 0.00004 0.00023 -1.69130 D57 -0.03542 0.00004 0.00002 0.00003 0.00005 -0.03537 D58 2.70081 0.00019 0.00009 0.00006 0.00016 2.70097 D59 1.90076 0.00004 0.00009 -0.00001 0.00008 1.90084 D60 -2.72632 -0.00019 -0.00008 -0.00002 -0.00010 -2.72642 D61 0.00991 -0.00004 -0.00001 0.00001 0.00001 0.00992 D62 1.90997 -0.00084 0.00005 0.00006 0.00010 1.91007 D63 -2.87318 0.00001 -0.00005 0.00013 0.00008 -2.87310 D64 -0.07386 0.00018 0.00001 0.00013 0.00014 -0.07372 D65 -1.91660 0.00065 -0.00003 -0.00015 -0.00018 -1.91678 D66 0.05817 -0.00011 0.00000 -0.00015 -0.00015 0.05802 D67 2.89310 -0.00001 0.00003 -0.00015 -0.00012 2.89298 D68 0.01254 -0.00003 0.00000 0.00010 0.00010 0.01263 D69 2.20223 0.00022 -0.00002 0.00014 0.00012 2.20234 D70 -2.07100 0.00016 0.00000 0.00014 0.00014 -2.07086 D71 -2.17595 -0.00027 0.00002 0.00010 0.00012 -2.17584 D72 0.01374 -0.00002 0.00000 0.00014 0.00013 0.01387 D73 2.02369 -0.00007 0.00002 0.00014 0.00016 2.02385 D74 2.09763 -0.00020 0.00000 0.00012 0.00012 2.09775 D75 -1.99586 0.00005 -0.00002 0.00016 0.00013 -1.99573 D76 0.01410 -0.00001 0.00000 0.00016 0.00016 0.01425 D77 0.10675 -0.00027 0.00000 -0.00023 -0.00023 0.10652 D78 2.13265 -0.00010 0.00000 -0.00025 -0.00025 2.13240 D79 -1.93080 -0.00005 -0.00001 -0.00022 -0.00023 -1.93103 D80 -0.10101 0.00024 0.00000 0.00023 0.00023 -0.10078 D81 -2.12680 0.00008 0.00000 0.00025 0.00025 -2.12656 D82 1.93773 0.00003 0.00001 0.00022 0.00023 1.93796 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.098443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3659 -DE/DX = 0.0004 ! ! R2 R(1,4) 1.4351 -DE/DX = 0.0008 ! ! R3 R(1,21) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2 -DE/DX = 0.0209 ! ! R5 R(2,10) 1.0903 -DE/DX = 0.0 ! ! R6 R(2,14) 1.509 -DE/DX = 0.0003 ! ! R7 R(3,4) 1.3645 -DE/DX = 0.0003 ! ! R8 R(3,7) 2.2416 -DE/DX = 0.0197 ! ! R9 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5079 -DE/DX = 0.0003 ! ! R11 R(4,20) 1.0864 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0714 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3741 -DE/DX = -0.0014 ! ! R14 R(5,17) 1.4123 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0703 -DE/DX = 0.0 ! ! R16 R(7,18) 1.4101 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1061 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1121 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5417 -DE/DX = 0.0008 ! ! R20 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1121 -DE/DX = 0.0 ! ! R22 R(17,19) 1.454 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.4548 -DE/DX = -0.0001 ! ! R24 R(19,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4399 -DE/DX = 0.0003 ! ! A2 A(2,1,21) 121.652 -DE/DX = -0.0002 ! ! A3 A(4,1,21) 118.8184 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 95.7827 -DE/DX = 0.0003 ! ! A5 A(1,2,10) 120.732 -DE/DX = 0.0003 ! ! A6 A(1,2,14) 121.2502 -DE/DX = -0.0006 ! ! A7 A(5,2,10) 97.283 -DE/DX = -0.0006 ! ! A8 A(5,2,14) 93.6609 -DE/DX = 0.0003 ! ! A9 A(10,2,14) 115.2116 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 94.7215 -DE/DX = 0.0005 ! ! A11 A(4,3,9) 120.852 -DE/DX = 0.0003 ! ! A12 A(4,3,11) 121.5353 -DE/DX = -0.0006 ! ! A13 A(7,3,9) 97.8666 -DE/DX = -0.0008 ! ! A14 A(7,3,11) 92.8666 -DE/DX = 0.0005 ! ! A15 A(9,3,11) 115.2266 -DE/DX = 0.0003 ! ! A16 A(1,4,3) 118.5602 -DE/DX = 0.0004 ! ! A17 A(1,4,20) 118.7504 -DE/DX = -0.0001 ! ! A18 A(3,4,20) 121.6447 -DE/DX = -0.0002 ! ! A19 A(2,5,6) 82.4613 -DE/DX = 0.0006 ! ! A20 A(2,5,7) 108.1279 -DE/DX = -0.0012 ! ! A21 A(2,5,17) 100.3478 -DE/DX = 0.0005 ! ! A22 A(6,5,7) 134.3081 -DE/DX = 0.0 ! ! A23 A(6,5,17) 111.7643 -DE/DX = -0.0001 ! ! A24 A(7,5,17) 109.7119 -DE/DX = 0.0002 ! ! A25 A(3,7,5) 107.6283 -DE/DX = -0.0009 ! ! A26 A(3,7,8) 81.0464 -DE/DX = 0.0005 ! ! A27 A(3,7,18) 100.3141 -DE/DX = 0.0004 ! ! A28 A(5,7,8) 134.7712 -DE/DX = -0.0001 ! ! A29 A(5,7,18) 109.8724 -DE/DX = 0.0002 ! ! A30 A(8,7,18) 111.9712 -DE/DX = -0.0001 ! ! A31 A(3,11,12) 111.1439 -DE/DX = -0.0002 ! ! A32 A(3,11,13) 107.2571 -DE/DX = -0.0001 ! ! A33 A(3,11,14) 113.3687 -DE/DX = 0.0003 ! ! A34 A(12,11,13) 105.2203 -DE/DX = 0.0001 ! ! A35 A(12,11,14) 110.3314 -DE/DX = 0.0002 ! ! A36 A(13,11,14) 109.1289 -DE/DX = -0.0004 ! ! A37 A(2,14,11) 113.3498 -DE/DX = 0.0003 ! ! A38 A(2,14,15) 111.2081 -DE/DX = -0.0001 ! ! A39 A(2,14,16) 107.1946 -DE/DX = -0.0001 ! ! A40 A(11,14,15) 110.3288 -DE/DX = 0.0002 ! ! A41 A(11,14,16) 109.1316 -DE/DX = -0.0004 ! ! A42 A(15,14,16) 105.2374 -DE/DX = 0.0001 ! ! A43 A(5,17,19) 106.7912 -DE/DX = -0.0001 ! ! A44 A(7,18,19) 106.7969 -DE/DX = -0.0001 ! ! A45 A(17,19,18) 106.4483 -DE/DX = -0.0002 ! ! A46 A(17,19,22) 108.1807 -DE/DX = 0.0001 ! ! A47 A(17,19,23) 108.6619 -DE/DX = -0.0001 ! ! A48 A(18,19,22) 108.1905 -DE/DX = 0.0002 ! ! A49 A(18,19,23) 108.5587 -DE/DX = -0.0001 ! ! A50 A(22,19,23) 116.3687 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.6906 -DE/DX = -0.0008 ! ! D2 D(4,1,2,10) -168.7217 -DE/DX = -0.0003 ! ! D3 D(4,1,2,14) 31.1561 -DE/DX = -0.0003 ! ! D4 D(21,1,2,5) 101.2298 -DE/DX = -0.0004 ! ! D5 D(21,1,2,10) -0.8013 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -160.9235 -DE/DX = 0.0001 ! ! D7 D(2,1,4,3) -0.3783 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 168.1311 -DE/DX = 0.0004 ! ! D9 D(21,1,4,3) -168.6469 -DE/DX = -0.0003 ! ! D10 D(21,1,4,20) -0.1375 -DE/DX = 0.0001 ! ! D11 D(1,2,5,6) -168.241 -DE/DX = -0.0002 ! ! D12 D(1,2,5,7) 57.4858 -DE/DX = -0.0002 ! ! D13 D(1,2,5,17) -57.3837 -DE/DX = -0.0003 ! ! D14 D(10,2,5,6) -46.1844 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 179.5424 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 64.6729 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 69.8227 -DE/DX = 0.0003 ! ! D18 D(14,2,5,7) -64.4505 -DE/DX = 0.0003 ! ! D19 D(14,2,5,17) -179.32 -DE/DX = 0.0002 ! ! D20 D(1,2,14,11) -29.9115 -DE/DX = 0.0003 ! ! D21 D(1,2,14,15) -154.8992 -DE/DX = -0.0001 ! ! D22 D(1,2,14,16) 90.5702 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.1167 -DE/DX = 0.0008 ! ! D24 D(5,2,14,15) -55.871 -DE/DX = 0.0004 ! ! D25 D(5,2,14,16) -170.4016 -DE/DX = 0.0004 ! ! D26 D(10,2,14,11) 168.9353 -DE/DX = 0.0003 ! ! D27 D(10,2,14,15) 43.9475 -DE/DX = -0.0001 ! ! D28 D(10,2,14,16) -70.583 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0635 -DE/DX = 0.001 ! ! D30 D(7,3,4,20) -102.0982 -DE/DX = 0.0006 ! ! D31 D(9,3,4,1) 168.1452 -DE/DX = 0.0004 ! ! D32 D(9,3,4,20) -0.0165 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -30.2264 -DE/DX = 0.0002 ! ! D34 D(11,3,4,20) 161.612 -DE/DX = -0.0002 ! ! D35 D(4,3,7,5) -58.0809 -DE/DX = 0.0002 ! ! D36 D(4,3,7,8) 167.6499 -DE/DX = 0.0002 ! ! D37 D(4,3,7,18) 56.7765 -DE/DX = 0.0003 ! ! D38 D(9,3,7,5) 179.855 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 45.5858 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -65.2876 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 63.8973 -DE/DX = -0.0003 ! ! D42 D(11,3,7,8) -70.3719 -DE/DX = -0.0003 ! ! D43 D(11,3,7,18) 178.7547 -DE/DX = -0.0003 ! ! D44 D(4,3,11,12) 153.542 -DE/DX = 0.0002 ! ! D45 D(4,3,11,13) -91.9455 -DE/DX = 0.0001 ! ! D46 D(4,3,11,14) 28.5873 -DE/DX = -0.0003 ! ! D47 D(7,3,11,12) 56.2213 -DE/DX = -0.0006 ! ! D48 D(7,3,11,13) 170.7338 -DE/DX = -0.0006 ! ! D49 D(7,3,11,14) -68.7334 -DE/DX = -0.001 ! ! D50 D(9,3,11,12) -43.8618 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 70.6507 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -168.8165 -DE/DX = -0.0004 ! ! D53 D(2,5,7,3) 0.3596 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 95.2475 -DE/DX = -0.0002 ! ! D55 D(2,5,7,18) -107.9781 -DE/DX = -0.0001 ! ! D56 D(6,5,7,3) -96.9172 -DE/DX = 0.0003 ! ! D57 D(6,5,7,8) -2.0293 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 154.7451 -DE/DX = 0.0002 ! ! D59 D(17,5,7,3) 108.9057 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -156.2064 -DE/DX = -0.0002 ! ! D61 D(17,5,7,18) 0.568 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 109.4331 -DE/DX = -0.0008 ! ! D63 D(6,5,17,19) -164.6212 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -4.2321 -DE/DX = 0.0002 ! ! D65 D(3,7,18,19) -109.8134 -DE/DX = 0.0007 ! ! D66 D(5,7,18,19) 3.3331 -DE/DX = -0.0001 ! ! D67 D(8,7,18,19) 165.7622 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.7182 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 126.1783 -DE/DX = 0.0002 ! ! D70 D(3,11,14,16) -118.6596 -DE/DX = 0.0002 ! ! D71 D(12,11,14,2) -124.673 -DE/DX = -0.0003 ! ! D72 D(12,11,14,15) 0.787 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.9491 -DE/DX = -0.0001 ! ! D74 D(13,11,14,2) 120.1854 -DE/DX = -0.0002 ! ! D75 D(13,11,14,15) -114.3545 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.8076 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 6.1163 -DE/DX = -0.0003 ! ! D78 D(5,17,19,22) 122.1919 -DE/DX = -0.0001 ! ! D79 D(5,17,19,23) -110.6265 -DE/DX = -0.0001 ! ! D80 D(7,18,19,17) -5.7876 -DE/DX = 0.0002 ! ! D81 D(7,18,19,22) -121.8567 -DE/DX = 0.0001 ! ! D82 D(7,18,19,23) 111.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515893 0.694067 1.232702 2 6 0 -1.146893 1.344779 0.210948 3 6 0 -1.132986 -1.393106 0.204757 4 6 0 -0.505767 -0.740972 1.226144 5 6 0 0.255979 0.705812 -1.358661 6 1 0 -0.262443 1.450664 -1.928209 7 6 0 0.283175 -0.667979 -1.374367 8 1 0 -0.220992 -1.425537 -1.937900 9 1 0 -0.990124 -2.462766 0.053413 10 1 0 -1.025327 2.419797 0.075703 11 6 0 -2.332057 -0.800054 -0.491194 12 1 0 -2.419033 -1.177324 -1.527281 13 1 0 -3.237536 -1.176264 0.033480 14 6 0 -2.345355 0.741525 -0.479578 15 1 0 -2.453130 1.132570 -1.508405 16 1 0 -3.249567 1.094122 0.063324 17 8 0 1.469219 1.200294 -0.831172 18 8 0 1.506927 -1.129231 -0.847098 19 6 0 2.246163 0.045407 -0.410928 20 1 0 0.151232 -1.262081 1.916895 21 1 0 0.131458 1.219029 1.929159 22 1 0 3.204428 0.064805 -0.944866 23 1 0 2.299026 0.037726 0.685493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365858 0.000000 3 C 2.407024 2.737927 0.000000 4 C 1.435090 2.406663 1.364519 0.000000 5 C 2.703902 2.200000 2.962930 3.058538 0.000000 6 H 3.260067 2.317209 3.659838 3.848691 1.071424 7 C 3.048030 2.934198 2.241641 2.718532 1.374150 8 H 3.825233 3.626223 2.328897 3.249754 2.259573 9 H 3.403118 3.814026 1.089719 2.138802 3.686002 10 H 2.139232 1.090290 3.816605 3.403516 2.576216 11 C 2.915933 2.549103 1.507922 2.507603 3.117380 12 H 3.839472 3.316743 2.168049 3.381174 3.275717 13 H 3.513348 3.279930 2.122614 3.012389 4.205343 14 C 2.506210 1.508991 2.548491 2.913996 2.746088 15 H 3.385091 2.169669 3.325169 3.844495 2.746601 16 H 3.000077 2.122701 3.268978 3.499736 3.802850 17 O 2.908009 2.819741 3.817112 3.449875 1.412342 18 O 3.426629 3.779280 2.853974 2.915479 2.279025 19 C 3.278907 3.686181 3.723846 3.297198 2.301123 20 H 2.177083 3.375071 2.144248 1.086434 3.822675 21 H 1.086141 2.145284 3.375741 2.177588 3.329963 22 H 4.356439 4.680623 4.718081 4.373569 3.045565 23 H 2.941767 3.715904 3.749279 2.960665 2.966302 6 7 8 9 10 6 H 0.000000 7 C 2.256787 0.000000 8 H 2.876516 1.070350 0.000000 9 H 4.446491 2.623186 2.373338 0.000000 10 H 2.353057 3.653662 4.414538 4.882741 0.000000 11 C 3.378468 2.763490 2.634536 2.204993 3.520846 12 H 3.423148 2.754041 2.249800 2.488521 4.177470 13 H 4.427206 3.825675 3.612203 2.589662 4.222239 14 C 2.634375 3.113923 3.366865 3.519690 2.206220 15 H 2.253116 3.278309 3.422107 4.184030 2.490979 16 H 3.607802 4.201454 4.418805 4.213862 2.589365 17 O 2.065146 2.278641 3.313103 4.499874 2.921023 18 O 3.309884 1.410084 2.064789 2.970606 4.456398 19 C 3.251152 2.300099 3.253025 4.120691 4.071509 20 H 4.723869 3.347055 3.876173 2.493372 4.281414 21 H 3.884340 3.807506 4.698095 4.281587 2.493050 22 H 3.860927 3.042230 3.865325 4.997943 4.947563 23 H 3.922876 2.967272 3.920947 4.179772 4.134905 11 12 13 14 15 11 C 0.000000 12 H 1.106062 0.000000 13 H 1.112074 1.762362 0.000000 14 C 1.541681 2.187485 2.176495 0.000000 15 H 2.187331 2.310223 2.885033 1.105901 0.000000 16 H 2.176515 2.894697 2.270613 1.112055 1.762420 17 O 4.308907 4.610438 5.343145 3.858117 3.980962 18 O 3.869473 3.984736 4.825719 4.298242 4.608159 19 C 4.656323 4.950289 5.635684 4.644495 4.946689 20 H 3.489855 4.298348 3.877934 3.998809 4.924403 21 H 4.000464 4.918789 4.547653 3.487783 4.301677 22 H 5.621962 5.788385 6.632971 5.610217 5.784951 23 H 4.851123 5.350962 5.705472 4.839732 5.347417 16 17 18 19 20 16 H 0.000000 17 O 4.803992 0.000000 18 O 5.328827 2.329884 0.000000 19 C 5.614958 1.453963 1.454815 0.000000 20 H 4.533525 3.918195 3.081431 3.393673 0.000000 21 H 3.863712 3.067472 3.887653 3.365319 2.481219 22 H 6.612865 2.076827 2.077688 1.097150 4.390024 23 H 5.682425 2.083367 2.082797 1.097722 2.796224 21 22 23 21 H 0.000000 22 H 4.362957 0.000000 23 H 2.764151 1.865089 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 -0.579269 -0.690225 -1.449611 2 6 0 -1.001607 -1.364044 -0.339131 3 6 0 -1.051032 1.373205 -0.303549 4 6 0 -0.601791 0.744529 -1.428209 5 6 0 0.644350 -0.701439 0.961554 6 1 0 0.253946 -1.463234 1.605916 7 6 0 0.641692 0.672451 0.988187 8 1 0 0.228993 1.412952 1.641629 9 1 0 -0.908498 2.444990 -0.167719 10 1 0 -0.832603 -2.436620 -0.240380 11 6 0 -2.091806 0.745107 0.588702 12 1 0 -2.000613 1.112503 1.627970 13 1 0 -3.085191 1.102227 0.238904 14 6 0 -2.070811 -0.796193 0.561648 15 1 0 -1.983355 -1.197318 1.588520 16 1 0 -3.049122 -1.167464 0.185177 17 8 0 1.754742 -1.161372 0.219799 18 8 0 1.740047 1.168186 0.255930 19 6 0 2.416541 0.015735 -0.319135 20 1 0 -0.091552 1.287030 -2.219214 21 1 0 -0.055007 -1.193637 -2.256721 22 1 0 3.455135 0.016566 0.034503 23 1 0 2.271961 0.032740 -1.407161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487035 1.0758958 0.9866925 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16801 -1.08706 -1.05815 -0.96574 -0.95423 Alpha occ. eigenvalues -- -0.94977 -0.87097 -0.80331 -0.79177 -0.76361 Alpha occ. eigenvalues -- -0.65937 -0.63356 -0.62315 -0.59985 -0.58281 Alpha occ. eigenvalues -- -0.56849 -0.55583 -0.53101 -0.50711 -0.49856 Alpha occ. eigenvalues -- -0.49211 -0.48454 -0.46353 -0.46251 -0.44453 Alpha occ. eigenvalues -- -0.43102 -0.42314 -0.39077 -0.31278 -0.30086 Alpha virt. eigenvalues -- 0.01777 0.02627 0.06094 0.08287 0.08650 Alpha virt. eigenvalues -- 0.11173 0.14358 0.14854 0.16302 0.17208 Alpha virt. eigenvalues -- 0.17233 0.18265 0.18426 0.18885 0.19158 Alpha virt. eigenvalues -- 0.20528 0.20847 0.20935 0.21246 0.21744 Alpha virt. eigenvalues -- 0.22058 0.22658 0.23061 0.23487 0.24093 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16801 -1.08706 -1.05815 -0.96574 -0.95423 1 1 C 1S 0.07625 0.31598 0.02136 -0.29852 -0.31649 2 1PX 0.00625 -0.04683 0.00325 0.00027 -0.02838 3 1PY 0.01268 0.04643 -0.01777 -0.07086 -0.05056 4 1PZ 0.03257 0.10903 0.01236 0.00381 -0.00945 5 2 C 1S 0.07663 0.34766 0.04536 -0.06530 -0.07001 6 1PX 0.01866 -0.02994 0.01534 -0.02919 -0.13118 7 1PY 0.02703 0.10701 -0.00287 -0.04091 -0.02049 8 1PZ 0.00136 -0.01144 0.00372 0.13121 0.13610 9 3 C 1S 0.07391 0.34487 -0.05007 -0.10141 -0.00305 10 1PX 0.01811 -0.02593 -0.01340 -0.03164 -0.13320 11 1PY -0.02641 -0.10795 -0.00061 0.03536 0.01427 12 1PZ 0.00025 -0.01451 -0.00322 0.13249 0.13546 13 4 C 1S 0.07505 0.31540 -0.02671 -0.31656 -0.28331 14 1PX 0.00629 -0.04554 -0.00154 0.00117 -0.03535 15 1PY -0.01429 -0.05154 -0.01606 0.05835 0.07270 16 1PZ 0.03135 0.10673 -0.01435 -0.00208 0.00708 17 5 C 1S 0.30262 0.08337 0.15925 0.37973 -0.22367 18 1PX 0.13498 -0.09475 0.11947 -0.01306 0.00805 19 1PY 0.07703 0.01462 -0.11383 0.08493 -0.05078 20 1PZ -0.09747 0.00572 -0.08040 0.05890 -0.00103 21 6 H 1S 0.07447 0.06129 0.06792 0.16967 -0.08110 22 7 C 1S 0.30333 0.07810 -0.15848 0.37438 -0.21301 23 1PX 0.13632 -0.09558 -0.11655 -0.00995 0.00139 24 1PY -0.07201 -0.01908 -0.11895 -0.09107 0.05864 25 1PZ -0.10176 0.00751 0.07745 0.05429 0.00097 26 8 H 1S 0.07420 0.05940 -0.06825 0.16354 -0.07036 27 9 H 1S 0.02594 0.11066 -0.02663 -0.02158 0.00433 28 10 H 1S 0.02730 0.11207 0.02591 -0.00446 -0.02745 29 11 C 1S 0.05098 0.35882 -0.02125 0.10674 0.39714 30 1PX 0.01890 0.06079 -0.00845 -0.00899 -0.04942 31 1PY -0.00753 -0.05368 -0.01044 -0.02587 -0.06274 32 1PZ -0.00926 -0.05495 0.00366 0.05487 0.03369 33 12 H 1S 0.02124 0.13712 -0.01139 0.07576 0.18177 34 13 H 1S 0.01643 0.13833 -0.00823 0.03930 0.18573 35 14 C 1S 0.05153 0.36020 0.01385 0.12440 0.36112 36 1PX 0.01917 0.06016 0.00812 -0.00431 -0.06096 37 1PY 0.00801 0.05638 -0.01150 0.01330 0.08127 38 1PZ -0.00908 -0.05301 -0.00301 0.05165 0.04398 39 15 H 1S 0.02142 0.13759 0.00861 0.08418 0.16511 40 16 H 1S 0.01666 0.13917 0.00523 0.04690 0.16869 41 17 O 1S 0.46578 -0.13862 0.62501 -0.07323 0.08057 42 1PX -0.06487 -0.03438 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-0.09696 -0.06731 0.12712 0.26581 48 1PZ -0.18206 0.23801 0.04170 -0.01477 -0.01514 49 19 C 1S -0.00041 0.09127 0.01796 -0.00251 -0.06494 50 1PX -0.00297 0.24086 -0.05718 0.01955 0.35008 51 1PY 0.32993 0.00356 0.00375 -0.07659 0.00897 52 1PZ 0.00899 0.05712 -0.03293 -0.00898 -0.08843 53 20 H 1S 0.13961 -0.03904 0.03852 0.18932 0.12044 54 21 H 1S -0.13829 -0.03694 0.03424 -0.18341 0.13554 55 22 H 1S -0.00002 0.22865 -0.03989 0.01092 0.20566 56 23 H 1S -0.00288 -0.01138 0.04286 0.00257 0.00289 21 22 23 24 25 O O O O O Eigenvalues -- -0.49211 -0.48454 -0.46353 -0.46251 -0.44453 1 1 C 1S -0.04329 -0.01610 -0.00726 0.03031 0.03200 2 1PX 0.08839 0.03582 -0.13400 -0.18220 0.00207 3 1PY -0.26075 0.01011 -0.06483 -0.11828 -0.01512 4 1PZ -0.15607 -0.01912 -0.10553 -0.00910 -0.00381 5 2 C 1S 0.00997 -0.00770 -0.00349 0.02533 0.03688 6 1PX -0.03303 0.03425 -0.18765 -0.10671 -0.00482 7 1PY 0.04178 -0.06403 -0.13914 0.09153 0.07736 8 1PZ 0.02995 0.02210 -0.13528 -0.10217 0.06548 9 3 C 1S 0.00865 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0.23168 55 22 H 1S -0.01402 -0.00723 -0.02894 -0.00069 0.01132 56 23 H 1S -0.03174 -0.00400 -0.01940 -0.00162 -0.02469 51 52 53 54 55 V V V V V Eigenvalues -- 0.22058 0.22658 0.23061 0.23487 0.24093 1 1 C 1S -0.30009 0.02319 0.28498 0.21575 -0.32146 2 1PX 0.02258 0.03701 0.01259 0.06714 -0.05726 3 1PY 0.09193 -0.05007 0.00282 0.19839 0.21860 4 1PZ -0.11158 -0.08245 0.06663 -0.13384 0.02643 5 2 C 1S 0.28071 -0.16480 -0.08563 0.21648 0.14265 6 1PX 0.04230 0.02886 -0.08887 0.05350 0.12263 7 1PY 0.00829 0.25047 -0.11695 -0.29994 -0.01347 8 1PZ -0.16671 -0.07845 0.17203 -0.00218 -0.20563 9 3 C 1S -0.29682 -0.16238 0.08238 -0.21736 0.11895 10 1PX -0.04797 0.03247 0.09428 -0.04145 0.13310 11 1PY -0.01504 -0.23603 -0.11738 -0.30498 0.09850 12 1PZ 0.16271 -0.08328 -0.17929 -0.01640 -0.18320 13 4 C 1S 0.29338 0.03599 -0.28436 -0.22614 -0.31519 14 1PX -0.03015 0.03866 -0.00930 -0.07564 -0.10929 15 1PY 0.08513 0.04674 0.00574 0.18468 -0.28152 16 1PZ 0.12220 -0.08095 -0.07140 0.14146 0.11930 17 5 C 1S -0.00927 -0.02778 0.02205 -0.00658 -0.02517 18 1PX 0.02569 -0.00299 -0.01588 0.01497 0.00367 19 1PY 0.02481 0.02505 -0.04791 0.03249 0.02306 20 1PZ -0.01086 -0.01186 0.03087 -0.00857 -0.00523 21 6 H 1S 0.03588 0.05012 -0.07910 0.04241 0.04478 22 7 C 1S 0.01317 -0.02790 -0.02442 0.00536 -0.02457 23 1PX -0.02672 0.00002 0.01734 -0.01533 0.00354 24 1PY 0.02843 -0.02800 -0.04917 0.03070 -0.02425 25 1PZ 0.01398 -0.01337 -0.03367 0.00928 -0.00777 26 8 H 1S -0.04305 0.05332 0.08343 -0.04013 0.04590 27 9 H 1S 0.22546 0.32443 0.05133 0.39144 -0.15133 28 10 H 1S -0.19762 0.33487 -0.04170 -0.38657 -0.10442 29 11 C 1S 0.20736 0.27446 0.31588 -0.14705 0.17471 30 1PX -0.17041 -0.10459 -0.14456 0.07947 -0.01407 31 1PY 0.02279 0.17570 0.08421 0.07993 0.08848 32 1PZ -0.11889 0.08480 0.13889 -0.02143 0.02443 33 12 H 1S -0.02921 -0.26290 -0.30709 0.07440 -0.12932 34 13 H 1S -0.31644 -0.25597 -0.28402 0.11929 -0.11803 35 14 C 1S -0.21512 0.28331 -0.30677 0.15728 0.14724 36 1PX 0.17565 -0.10745 0.13952 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-0.002706 6 H 0.181767 7 C -0.004512 8 H 0.182244 9 H 0.133540 10 H 0.133467 11 C -0.261360 12 H 0.129020 13 H 0.142615 14 C -0.263158 15 H 0.129081 16 H 0.142825 17 O -0.421895 18 O -0.418831 19 C 0.212411 20 H 0.142976 21 H 0.143408 22 H 0.127271 23 H 0.126358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030227 2 C 0.029979 3 C 0.023130 4 C -0.024011 5 C 0.179060 7 C 0.177731 11 C 0.010275 14 C 0.008747 17 O -0.421895 18 O -0.418831 19 C 0.466040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1300 Y= -0.0215 Z= 0.8197 Tot= 1.3962 N-N= 3.818324309669D+02 E-N=-6.873930540141D+02 KE=-3.753566636601D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168007 -1.025654 2 O -1.087059 -1.118819 3 O -1.058155 -0.868383 4 O -0.965743 -0.961631 5 O -0.954228 -0.977495 6 O -0.949771 -0.987396 7 O -0.870973 -0.802589 8 O -0.803308 -0.750615 9 O -0.791773 -0.806444 10 O -0.763608 -0.793951 11 O -0.659366 -0.634808 12 O -0.633556 -0.604626 13 O -0.623154 -0.606890 14 O -0.599848 -0.641086 15 O -0.582810 -0.548200 16 O -0.568494 -0.541371 17 O -0.555828 -0.510659 18 O -0.531006 -0.500797 19 O -0.507114 -0.531468 20 O -0.498557 -0.473367 21 O -0.492107 -0.500701 22 O -0.484543 -0.336444 23 O -0.463526 -0.429347 24 O -0.462509 -0.461981 25 O -0.444533 -0.396432 26 O -0.431019 -0.451832 27 O -0.423135 -0.446247 28 O -0.390775 -0.393347 29 O -0.312776 -0.373762 30 O -0.300862 -0.291491 31 V 0.017774 -0.303538 32 V 0.026271 -0.278703 33 V 0.060936 -0.189644 34 V 0.082871 -0.150349 35 V 0.086503 -0.259611 36 V 0.111729 -0.134236 37 V 0.143577 -0.214685 38 V 0.148538 -0.228493 39 V 0.163021 -0.117932 40 V 0.172080 -0.213840 41 V 0.172335 -0.209859 42 V 0.182649 -0.201090 43 V 0.184265 -0.270897 44 V 0.188855 -0.272184 45 V 0.191580 -0.245348 46 V 0.205276 -0.224362 47 V 0.208469 -0.236756 48 V 0.209346 -0.253186 49 V 0.212460 -0.250249 50 V 0.217444 -0.270358 51 V 0.220575 -0.266287 52 V 0.226577 -0.262095 53 V 0.230613 -0.256487 54 V 0.234873 -0.242349 55 V 0.240925 -0.242348 56 V 0.241731 -0.214794 Total kinetic energy from orbitals=-3.753566636601D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C9H12O2|JJR115|22-Feb-201 8|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||ENDO frozen transition state opt to min PM6 jjr 115||0,1|C,-0.5158931444,0.6940671429,1.2327020035|C,-1.1468932734,1.3 447793106,0.2109481798|C,-1.1329855087,-1.39310555,0.2047574814|C,-0.5 057671548,-0.7409721842,1.2261441546|C,0.255978506,0.7058120612,-1.358 6606207|H,-0.2624425931,1.4506636184,-1.9282092641|C,0.2831747629,-0.6 6797895,-1.3743671286|H,-0.2209924653,-1.4255373739,-1.9378997804|H,-0 .9901235419,-2.4627661192,0.0534130204|H,-1.0253273295,2.4197973258,0. 0757030042|C,-2.3320568189,-0.8000542113,-0.4911936449|H,-2.4190328013 ,-1.177323798,-1.5272805228|H,-3.2375361175,-1.1762636234,0.0334797302 |C,-2.3453552242,0.7415254063,-0.4795783337|H,-2.4531300698,1.13257002 68,-1.5084054887|H,-3.2495666579,1.0941215256,0.0633239771|O,1.4692194 492,1.2002936143,-0.8311723386|O,1.5069273819,-1.1292312135,-0.8470978 759|C,2.2461626636,0.0454067451,-0.4109278629|H,0.151232102,-1.2620811 12,1.9168952443|H,0.1314584982,1.2190290782,1.9291588069|H,3.204427620 8,0.0648047795,-0.9448662635|H,2.2990263061,0.0377257008,0.6854933924| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0100721|RMSD=7.693e-009|RMSF =5.012e-003|Dipole=-0.4951598,-0.0057203,-0.2377099|PG=C01 [X(C9H12O2) ]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:12:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" -------------------------------------------------- ENDO frozen transition state opt to min PM6 jjr115 -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5158931444,0.6940671429,1.2327020035 C,0,-1.1468932734,1.3447793106,0.2109481798 C,0,-1.1329855087,-1.39310555,0.2047574814 C,0,-0.5057671548,-0.7409721842,1.2261441546 C,0,0.255978506,0.7058120612,-1.3586606207 H,0,-0.2624425931,1.4506636184,-1.9282092641 C,0,0.2831747629,-0.66797895,-1.3743671286 H,0,-0.2209924653,-1.4255373739,-1.9378997804 H,0,-0.9901235419,-2.4627661192,0.0534130204 H,0,-1.0253273295,2.4197973258,0.0757030042 C,0,-2.3320568189,-0.8000542113,-0.4911936449 H,0,-2.4190328013,-1.177323798,-1.5272805228 H,0,-3.2375361175,-1.1762636234,0.0334797302 C,0,-2.3453552242,0.7415254063,-0.4795783337 H,0,-2.4531300698,1.1325700268,-1.5084054887 H,0,-3.2495666579,1.0941215256,0.0633239771 O,0,1.4692194492,1.2002936143,-0.8311723386 O,0,1.5069273819,-1.1292312135,-0.8470978759 C,0,2.2461626636,0.0454067451,-0.4109278629 H,0,0.151232102,-1.262081112,1.9168952443 H,0,0.1314584982,1.2190290782,1.9291588069 H,0,3.2044276208,0.0648047795,-0.9448662635 H,0,2.2990263061,0.0377257008,0.6854933924 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3659 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4351 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,10) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.509 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3645 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.2416 frozen, calculate D2E/DX2 analyt! ! R9 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5079 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0714 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3741 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.4123 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0703 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.4101 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1061 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1121 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5417 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1059 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1121 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.454 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4548 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4399 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 121.652 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 118.8184 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 95.7827 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.732 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 121.2502 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 97.283 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 93.6609 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.2116 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 94.7215 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.852 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.5353 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 97.8666 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 92.8666 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.2266 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5602 calculate D2E/DX2 analytically ! ! A17 A(1,4,20) 118.7504 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 121.6447 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 82.4613 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 108.1279 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 100.3478 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 134.3081 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 111.7643 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 109.7119 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.6283 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 81.0464 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 100.3141 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 134.7712 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 109.8724 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 111.9712 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.1439 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.2571 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 113.3687 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.2203 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.3314 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.1289 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 113.3498 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 111.2081 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 107.1946 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.3288 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.1316 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.2374 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 106.7912 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 106.7969 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.4483 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 108.1807 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 108.6619 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 108.1905 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 108.5587 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 116.3687 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -66.6906 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -168.7217 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 31.1561 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,5) 101.2298 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,10) -0.8013 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,14) -160.9235 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.3783 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) 168.1311 calculate D2E/DX2 analytically ! ! D9 D(21,1,4,3) -168.6469 calculate D2E/DX2 analytically ! ! D10 D(21,1,4,20) -0.1375 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -168.241 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.4858 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -57.3837 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -46.1844 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.5424 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 64.6729 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 69.8227 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -64.4505 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -179.32 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -29.9115 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -154.8992 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 90.5702 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 69.1167 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -55.871 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -170.4016 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 168.9353 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 43.9475 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -70.583 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 66.0635 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,20) -102.0982 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 168.1452 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,20) -0.0165 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -30.2264 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,20) 161.612 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -58.0809 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 167.6499 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 56.7765 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 179.855 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 45.5858 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -65.2876 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.8973 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -70.3719 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 178.7547 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 153.542 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -91.9455 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 28.5873 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.2213 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 170.7338 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.7334 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -43.8618 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 70.6507 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -168.8165 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.3596 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 95.2475 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -107.9781 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -96.9172 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -2.0293 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 154.7451 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 108.9057 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -156.2064 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) 0.568 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 109.4331 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -164.6212 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -4.2321 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -109.8134 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 3.3331 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 165.7622 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.7182 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 126.1783 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -118.6596 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.673 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.787 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.9491 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.1854 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -114.3545 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.8076 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 6.1163 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 122.1919 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -110.6265 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -5.7876 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,22) -121.8567 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,23) 111.024 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 -0.515893 0.694067 1.232702 2 6 0 -1.146893 1.344779 0.210948 3 6 0 -1.132986 -1.393106 0.204757 4 6 0 -0.505767 -0.740972 1.226144 5 6 0 0.255979 0.705812 -1.358661 6 1 0 -0.262443 1.450664 -1.928209 7 6 0 0.283175 -0.667979 -1.374367 8 1 0 -0.220992 -1.425537 -1.937900 9 1 0 -0.990124 -2.462766 0.053413 10 1 0 -1.025327 2.419797 0.075703 11 6 0 -2.332057 -0.800054 -0.491194 12 1 0 -2.419033 -1.177324 -1.527281 13 1 0 -3.237536 -1.176264 0.033480 14 6 0 -2.345355 0.741525 -0.479578 15 1 0 -2.453130 1.132570 -1.508405 16 1 0 -3.249567 1.094122 0.063324 17 8 0 1.469219 1.200294 -0.831172 18 8 0 1.506927 -1.129231 -0.847098 19 6 0 2.246163 0.045407 -0.410928 20 1 0 0.151232 -1.262081 1.916895 21 1 0 0.131458 1.219029 1.929159 22 1 0 3.204428 0.064805 -0.944866 23 1 0 2.299026 0.037726 0.685493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365858 0.000000 3 C 2.407024 2.737927 0.000000 4 C 1.435090 2.406663 1.364519 0.000000 5 C 2.703902 2.200000 2.962930 3.058538 0.000000 6 H 3.260067 2.317209 3.659838 3.848691 1.071424 7 C 3.048030 2.934198 2.241641 2.718532 1.374150 8 H 3.825233 3.626223 2.328897 3.249754 2.259573 9 H 3.403118 3.814026 1.089719 2.138802 3.686002 10 H 2.139232 1.090290 3.816605 3.403516 2.576216 11 C 2.915933 2.549103 1.507922 2.507603 3.117380 12 H 3.839472 3.316743 2.168049 3.381174 3.275717 13 H 3.513348 3.279930 2.122614 3.012389 4.205343 14 C 2.506210 1.508991 2.548491 2.913996 2.746088 15 H 3.385091 2.169669 3.325169 3.844495 2.746601 16 H 3.000077 2.122701 3.268978 3.499736 3.802850 17 O 2.908009 2.819741 3.817112 3.449875 1.412342 18 O 3.426629 3.779280 2.853974 2.915479 2.279025 19 C 3.278907 3.686181 3.723846 3.297198 2.301123 20 H 2.177083 3.375071 2.144248 1.086434 3.822675 21 H 1.086141 2.145284 3.375741 2.177588 3.329963 22 H 4.356439 4.680623 4.718081 4.373569 3.045565 23 H 2.941767 3.715904 3.749279 2.960665 2.966302 6 7 8 9 10 6 H 0.000000 7 C 2.256787 0.000000 8 H 2.876516 1.070350 0.000000 9 H 4.446491 2.623186 2.373338 0.000000 10 H 2.353057 3.653662 4.414538 4.882741 0.000000 11 C 3.378468 2.763490 2.634536 2.204993 3.520846 12 H 3.423148 2.754041 2.249800 2.488521 4.177470 13 H 4.427206 3.825675 3.612203 2.589662 4.222239 14 C 2.634375 3.113923 3.366865 3.519690 2.206220 15 H 2.253116 3.278309 3.422107 4.184030 2.490979 16 H 3.607802 4.201454 4.418805 4.213862 2.589365 17 O 2.065146 2.278641 3.313103 4.499874 2.921023 18 O 3.309884 1.410084 2.064789 2.970606 4.456398 19 C 3.251152 2.300099 3.253025 4.120691 4.071509 20 H 4.723869 3.347055 3.876173 2.493372 4.281414 21 H 3.884340 3.807506 4.698095 4.281587 2.493050 22 H 3.860927 3.042230 3.865325 4.997943 4.947563 23 H 3.922876 2.967272 3.920947 4.179772 4.134905 11 12 13 14 15 11 C 0.000000 12 H 1.106062 0.000000 13 H 1.112074 1.762362 0.000000 14 C 1.541681 2.187485 2.176495 0.000000 15 H 2.187331 2.310223 2.885033 1.105901 0.000000 16 H 2.176515 2.894697 2.270613 1.112055 1.762420 17 O 4.308907 4.610438 5.343145 3.858117 3.980962 18 O 3.869473 3.984736 4.825719 4.298242 4.608159 19 C 4.656323 4.950289 5.635684 4.644495 4.946689 20 H 3.489855 4.298348 3.877934 3.998809 4.924403 21 H 4.000464 4.918789 4.547653 3.487783 4.301677 22 H 5.621962 5.788385 6.632971 5.610217 5.784951 23 H 4.851123 5.350962 5.705472 4.839732 5.347417 16 17 18 19 20 16 H 0.000000 17 O 4.803992 0.000000 18 O 5.328827 2.329884 0.000000 19 C 5.614958 1.453963 1.454815 0.000000 20 H 4.533525 3.918195 3.081431 3.393673 0.000000 21 H 3.863712 3.067472 3.887653 3.365319 2.481219 22 H 6.612865 2.076827 2.077688 1.097150 4.390024 23 H 5.682425 2.083367 2.082797 1.097722 2.796224 21 22 23 21 H 0.000000 22 H 4.362957 0.000000 23 H 2.764151 1.865089 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 -0.579269 -0.690225 -1.449611 2 6 0 -1.001607 -1.364044 -0.339131 3 6 0 -1.051032 1.373205 -0.303549 4 6 0 -0.601791 0.744529 -1.428209 5 6 0 0.644350 -0.701439 0.961554 6 1 0 0.253946 -1.463234 1.605916 7 6 0 0.641692 0.672451 0.988187 8 1 0 0.228993 1.412952 1.641629 9 1 0 -0.908498 2.444990 -0.167719 10 1 0 -0.832603 -2.436620 -0.240380 11 6 0 -2.091806 0.745107 0.588702 12 1 0 -2.000613 1.112503 1.627970 13 1 0 -3.085191 1.102227 0.238904 14 6 0 -2.070811 -0.796193 0.561648 15 1 0 -1.983355 -1.197318 1.588520 16 1 0 -3.049122 -1.167464 0.185177 17 8 0 1.754742 -1.161372 0.219799 18 8 0 1.740047 1.168186 0.255930 19 6 0 2.416541 0.015735 -0.319135 20 1 0 -0.091552 1.287030 -2.219214 21 1 0 -0.055007 -1.193637 -2.256721 22 1 0 3.455135 0.016566 0.034503 23 1 0 2.271961 0.032740 -1.407161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487035 1.0758958 0.9866925 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.094659624693 -1.304336432064 -2.739367352872 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.892763092140 -2.577670354701 -0.640863790497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.986162333929 2.594982110132 -0.573624877709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.137220869947 1.406955090884 -2.698924153477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.217644176459 -1.325526927394 1.817073952607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.479888456471 -2.765111957274 3.034741851576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.212621625129 1.270747507106 1.867402998353 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.432734843552 2.670091960441 3.102229497000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.716813001675 4.620362032110 -0.316943604091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.573391720549 -4.604545145221 -0.454251589617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.952939901508 1.408048500228 1.112485598274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.780610060610 2.102325784424 3.076416975047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -5.830166855333 2.082906503715 0.451462405807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.913265019580 -1.504587048778 1.061360869265 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.747998023464 -2.262603827678 3.001868297885 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.762004859905 -2.206187593290 0.349933060923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 3.315981165776 -2.194674782844 0.415360426309 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 3.288211599748 2.207551668032 0.483638363742 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 4.566600450357 0.029735467960 -0.603077963964 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.173008649027 2.432133454236 -4.193706212084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -0.103947837434 -2.255647055382 -4.264584704642 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.529258779489 0.031304368973 0.065201246473 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 4.293384343409 0.061868913212 -2.659149224556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8324309669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO frozen transition state opt to min PM6 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100720966913E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.42D-01 Max=3.92D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.05D-02 Max=2.97D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.75D-03 Max=5.89D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.60D-04 Max=8.52D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.78D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.46D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.47D-06 Max=9.79D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=1.67D-06 Max=1.41D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=3.03D-07 Max=3.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=5.89D-08 Max=6.93D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=8.54D-09 Max=7.76D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 77.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16801 -1.08706 -1.05815 -0.96574 -0.95423 Alpha occ. eigenvalues -- -0.94977 -0.87097 -0.80331 -0.79177 -0.76361 Alpha occ. eigenvalues -- -0.65937 -0.63356 -0.62315 -0.59985 -0.58281 Alpha occ. eigenvalues -- -0.56849 -0.55583 -0.53101 -0.50711 -0.49856 Alpha occ. eigenvalues -- -0.49211 -0.48454 -0.46353 -0.46251 -0.44453 Alpha occ. eigenvalues -- -0.43102 -0.42314 -0.39077 -0.31278 -0.30086 Alpha virt. eigenvalues -- 0.01777 0.02627 0.06094 0.08287 0.08650 Alpha virt. eigenvalues -- 0.11173 0.14358 0.14854 0.16302 0.17208 Alpha virt. eigenvalues -- 0.17233 0.18265 0.18426 0.18885 0.19158 Alpha virt. eigenvalues -- 0.20528 0.20847 0.20935 0.21246 0.21744 Alpha virt. eigenvalues -- 0.22058 0.22658 0.23061 0.23487 0.24093 Alpha virt. eigenvalues -- 0.24173 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16801 -1.08706 -1.05815 -0.96574 -0.95423 1 1 C 1S 0.07625 0.31598 0.02136 -0.29852 -0.31649 2 1PX 0.00625 -0.04683 0.00325 0.00027 -0.02838 3 1PY 0.01268 0.04643 -0.01777 -0.07086 -0.05056 4 1PZ 0.03257 0.10903 0.01236 0.00381 -0.00945 5 2 C 1S 0.07663 0.34766 0.04536 -0.06530 -0.07001 6 1PX 0.01866 -0.02994 0.01534 -0.02919 -0.13118 7 1PY 0.02703 0.10701 -0.00287 -0.04091 -0.02049 8 1PZ 0.00136 -0.01144 0.00372 0.13121 0.13610 9 3 C 1S 0.07391 0.34487 -0.05007 -0.10141 -0.00305 10 1PX 0.01811 -0.02593 -0.01340 -0.03164 -0.13320 11 1PY -0.02641 -0.10795 -0.00061 0.03536 0.01427 12 1PZ 0.00025 -0.01451 -0.00322 0.13249 0.13546 13 4 C 1S 0.07505 0.31540 -0.02671 -0.31656 -0.28331 14 1PX 0.00629 -0.04554 -0.00154 0.00117 -0.03535 15 1PY -0.01429 -0.05154 -0.01606 0.05835 0.07270 16 1PZ 0.03135 0.10673 -0.01435 -0.00208 0.00708 17 5 C 1S 0.30262 0.08337 0.15925 0.37973 -0.22367 18 1PX 0.13498 -0.09475 0.11947 -0.01306 0.00805 19 1PY 0.07703 0.01462 -0.11383 0.08493 -0.05078 20 1PZ -0.09747 0.00572 -0.08040 0.05890 -0.00103 21 6 H 1S 0.07447 0.06129 0.06792 0.16967 -0.08110 22 7 C 1S 0.30333 0.07810 -0.15848 0.37438 -0.21301 23 1PX 0.13632 -0.09558 -0.11655 -0.00995 0.00139 24 1PY -0.07201 -0.01908 -0.11895 -0.09107 0.05864 25 1PZ -0.10176 0.00751 0.07745 0.05429 0.00097 26 8 H 1S 0.07420 0.05940 -0.06825 0.16354 -0.07036 27 9 H 1S 0.02594 0.11066 -0.02663 -0.02158 0.00433 28 10 H 1S 0.02730 0.11207 0.02591 -0.00446 -0.02745 29 11 C 1S 0.05098 0.35882 -0.02125 0.10674 0.39714 30 1PX 0.01890 0.06079 -0.00845 -0.00899 -0.04942 31 1PY -0.00753 -0.05368 -0.01044 -0.02587 -0.06274 32 1PZ -0.00926 -0.05495 0.00366 0.05487 0.03369 33 12 H 1S 0.02124 0.13712 -0.01139 0.07576 0.18177 34 13 H 1S 0.01643 0.13833 -0.00823 0.03930 0.18573 35 14 C 1S 0.05153 0.36020 0.01385 0.12440 0.36112 36 1PX 0.01917 0.06016 0.00812 -0.00431 -0.06096 37 1PY 0.00801 0.05638 -0.01150 0.01330 0.08127 38 1PZ -0.00908 -0.05301 -0.00301 0.05165 0.04398 39 15 H 1S 0.02142 0.13759 0.00861 0.08418 0.16511 40 16 H 1S 0.01666 0.13917 0.00523 0.04690 0.16869 41 17 O 1S 0.46578 -0.13862 0.62501 -0.07323 0.08057 42 1PX -0.06487 -0.03438 -0.05986 -0.17596 0.13584 43 1PY 0.21019 -0.05152 0.08903 -0.05319 0.04548 44 1PZ 0.03187 0.00871 0.03109 0.14696 -0.08462 45 18 O 1S 0.46952 -0.14899 -0.62144 -0.06686 0.06620 46 1PX -0.06256 -0.03304 0.05950 -0.17308 0.12891 47 1PY -0.21245 0.05217 0.08793 0.04474 -0.03791 48 1PZ 0.02645 0.00935 -0.02999 0.14722 -0.08306 49 19 C 1S 0.32502 -0.12184 0.00315 -0.35372 0.25318 50 1PX -0.15299 0.02493 0.00069 -0.02592 0.02611 51 1PY -0.00227 -0.00110 -0.24740 0.00160 -0.00481 52 1PZ 0.11661 -0.03644 -0.00324 0.03117 0.00361 53 20 H 1S 0.02499 0.09004 -0.01231 -0.13244 -0.12200 54 21 H 1S 0.02563 0.09023 0.01095 -0.12489 -0.13611 55 22 H 1S 0.09815 -0.04738 0.00112 -0.16247 0.12382 56 23 H 1S 0.10462 -0.03356 0.00106 -0.17423 0.10089 6 7 8 9 10 O O O O O Eigenvalues -- -0.94977 -0.87097 -0.80331 -0.79177 -0.76361 1 1 C 1S -0.22450 -0.03340 0.18357 -0.23889 -0.20832 2 1PX 0.03559 0.02011 -0.00985 -0.02861 -0.08167 3 1PY 0.16782 0.00234 -0.11287 0.15783 -0.23023 4 1PZ -0.09501 0.00060 0.00854 -0.01271 0.20837 5 2 C 1S -0.45113 -0.02649 0.08751 -0.03265 0.36076 6 1PX 0.02307 0.02547 0.01655 -0.18811 0.01298 7 1PY 0.01341 0.00365 0.01631 -0.00864 -0.14129 8 1PZ 0.01845 0.02514 -0.14699 0.20952 0.03244 9 3 C 1S 0.45157 -0.02239 -0.10110 0.02341 0.35921 10 1PX -0.00578 0.02430 -0.01988 0.18628 0.01310 11 1PY 0.01238 -0.00238 0.00386 -0.00091 0.14068 12 1PZ -0.02783 0.02314 0.14383 -0.21245 0.03706 13 4 C 1S 0.24784 -0.03066 -0.17472 0.24298 -0.20801 14 1PX -0.03711 0.01928 0.01582 0.02376 -0.08841 15 1PY 0.15925 0.00025 -0.12104 0.15370 0.22161 16 1PZ 0.10024 0.00138 -0.01788 0.01281 0.21511 17 5 C 1S -0.04431 0.23535 -0.32251 -0.12865 -0.04004 18 1PX 0.04890 -0.12833 -0.01326 -0.01687 -0.05713 19 1PY 0.06294 0.21397 0.23084 0.09137 -0.06977 20 1PZ 0.00473 0.10299 -0.03364 0.01170 -0.02319 21 6 H 1S -0.06313 0.09003 -0.25229 -0.07795 0.02224 22 7 C 1S 0.10429 0.23512 0.32541 0.13060 -0.02598 23 1PX -0.04653 -0.12713 0.01006 0.01593 -0.05397 24 1PY 0.04740 -0.21869 0.22720 0.09052 0.08007 25 1PZ 0.00315 0.09514 0.03977 -0.00588 -0.01808 26 8 H 1S 0.08683 0.08987 0.25224 0.07926 0.03369 27 9 H 1S 0.21345 -0.00916 -0.03028 0.00995 0.25143 28 10 H 1S -0.21278 -0.01177 0.01929 -0.01706 0.25138 29 11 C 1S 0.22030 -0.04880 0.07232 -0.34706 -0.14478 30 1PX 0.06340 0.02665 -0.00126 0.02846 0.15936 31 1PY 0.14958 0.00781 0.03317 -0.19097 0.15849 32 1PZ -0.05270 0.01783 0.04071 -0.02764 -0.11283 33 12 H 1S 0.10506 -0.00611 0.06715 -0.20397 -0.08912 34 13 H 1S 0.10258 -0.03634 0.03134 -0.19812 -0.09827 35 14 C 1S -0.26416 -0.05162 -0.06671 0.35144 -0.14028 36 1PX -0.06060 0.02679 -0.00448 -0.02737 0.16363 37 1PY 0.13780 -0.00599 0.04034 -0.18829 -0.15247 38 1PZ 0.05494 0.01839 -0.03682 0.02336 -0.11775 39 15 H 1S -0.12336 -0.00755 -0.06457 0.20653 -0.08794 40 16 H 1S -0.12401 -0.03809 -0.02772 0.20064 -0.09468 41 17 O 1S 0.08694 -0.37067 0.10908 0.05667 0.03291 42 1PX 0.03324 0.10685 0.27837 0.14212 0.02439 43 1PY 0.01679 0.17115 0.06481 0.02989 -0.03025 44 1PZ -0.00833 -0.08126 -0.21702 -0.08862 -0.03682 45 18 O 1S -0.09809 -0.36789 -0.11323 -0.05661 0.02934 46 1PX -0.06701 0.10924 -0.28017 -0.14051 0.00947 47 1PY 0.02521 -0.16786 0.05338 0.02461 0.03441 48 1PZ 0.03516 -0.08784 0.22016 0.09169 -0.02279 49 19 C 1S -0.03391 0.45721 0.00019 0.00041 0.04531 50 1PX -0.00314 0.10011 0.00162 0.00149 0.02846 51 1PY -0.06492 0.00320 -0.26230 -0.12483 -0.00671 52 1PZ 0.00120 -0.08100 -0.00454 -0.00078 -0.01398 53 20 H 1S 0.10798 -0.00818 -0.10276 0.15452 -0.14714 54 21 H 1S -0.09807 -0.00930 0.10764 -0.15209 -0.14728 55 22 H 1S -0.01624 0.24266 0.00002 0.00076 0.03487 56 23 H 1S -0.01564 0.24063 0.00049 -0.00072 0.01923 11 12 13 14 15 O O O O O Eigenvalues -- -0.65937 -0.63356 -0.62315 -0.59985 -0.58281 1 1 C 1S 0.05086 0.00985 0.04877 -0.21919 0.01886 2 1PX 0.11167 -0.15489 0.03565 -0.05429 0.07202 3 1PY -0.02110 0.11780 -0.16375 0.11279 0.04996 4 1PZ -0.15851 0.12480 -0.18430 0.14318 -0.02458 5 2 C 1S -0.02986 -0.01159 0.04844 0.21741 0.01414 6 1PX 0.06562 -0.08114 -0.02945 0.04182 0.05344 7 1PY -0.13813 0.19124 -0.24612 -0.17842 0.00137 8 1PZ 0.05712 -0.03448 -0.07306 0.13646 0.11130 9 3 C 1S -0.03315 -0.01160 0.05489 -0.21592 0.01715 10 1PX 0.06067 -0.07421 -0.03442 -0.03561 0.05806 11 1PY 0.13405 -0.19304 0.25304 -0.17281 0.00736 12 1PZ 0.05798 -0.03721 -0.05827 -0.14037 0.11492 13 4 C 1S 0.05396 0.00643 0.03940 0.22008 0.01254 14 1PX 0.11165 -0.15057 0.03040 0.05258 0.07434 15 1PY 0.03070 -0.12845 0.16493 0.11908 -0.04980 16 1PZ -0.15794 0.12195 -0.17572 -0.14216 -0.02392 17 5 C 1S 0.06537 0.02407 -0.02506 0.03760 -0.04702 18 1PX -0.12587 0.00712 0.16490 -0.11423 -0.17478 19 1PY -0.26706 -0.03167 0.08208 -0.03018 0.15628 20 1PZ 0.18217 0.19686 0.07150 0.05853 0.05020 21 6 H 1S 0.26115 0.08770 -0.06129 0.09669 -0.02227 22 7 C 1S 0.06597 0.02369 -0.02335 -0.04246 -0.04671 23 1PX -0.12810 0.00578 0.16722 0.11590 -0.17407 24 1PY 0.26028 0.02437 -0.08377 -0.03135 -0.15840 25 1PZ 0.19007 0.19646 0.06737 -0.06600 0.04700 26 8 H 1S 0.26118 0.08541 -0.06401 -0.10463 -0.01892 27 9 H 1S 0.08436 -0.13755 0.17956 -0.24153 0.02715 28 10 H 1S 0.08917 -0.13732 0.17201 0.24350 0.01691 29 11 C 1S -0.00422 -0.01585 0.00373 0.17590 -0.00595 30 1PX 0.00338 0.06936 -0.17315 -0.17690 0.25458 31 1PY 0.05701 -0.07331 0.13139 0.06282 0.01479 32 1PZ 0.16647 -0.13854 0.01964 0.08354 0.24705 33 12 H 1S 0.12320 -0.10332 0.03266 0.13855 0.17751 34 13 H 1S -0.02395 -0.03697 0.12971 0.18423 -0.20878 35 14 C 1S -0.00854 -0.01667 0.00915 -0.17542 -0.00160 36 1PX 0.00686 0.06731 -0.17410 0.17842 0.25123 37 1PY -0.06089 0.08035 -0.13886 0.06991 -0.01775 38 1PZ 0.16386 -0.13665 0.01642 -0.07313 0.24733 39 15 H 1S 0.12054 -0.10482 0.03800 -0.13492 0.17811 40 16 H 1S -0.02851 -0.03594 0.13439 -0.18643 -0.20561 41 17 O 1S 0.15236 0.08000 -0.09231 -0.02650 0.07580 42 1PX 0.05887 0.23652 0.11305 0.14038 0.25787 43 1PY -0.27177 -0.08513 0.15759 0.04663 0.09196 44 1PZ 0.01262 0.20542 0.21254 -0.11295 -0.14688 45 18 O 1S 0.15279 0.07937 -0.09260 0.02089 0.07628 46 1PX 0.05404 0.23794 0.11511 -0.13398 0.25932 47 1PY 0.27301 0.08101 -0.16411 0.02905 -0.08377 48 1PZ 0.02278 0.20401 0.20939 0.11934 -0.15319 49 19 C 1S 0.09776 0.00751 -0.02817 -0.00117 -0.12724 50 1PX 0.23414 0.31825 0.10554 0.00151 -0.20249 51 1PY 0.00251 -0.00131 -0.00499 -0.15917 -0.00496 52 1PZ -0.13699 0.31376 0.35116 0.00956 0.28821 53 20 H 1S 0.14271 -0.14490 0.16125 0.23504 0.02224 54 21 H 1S 0.14042 -0.14241 0.16909 -0.23301 0.02689 55 22 H 1S 0.16935 0.26600 0.12103 0.00217 -0.14200 56 23 H 1S 0.13044 -0.22819 -0.24787 -0.00923 -0.24820 16 17 18 19 20 O O O O O Eigenvalues -- -0.56849 -0.55583 -0.53101 -0.50711 -0.49856 1 1 C 1S -0.09626 0.00452 0.00185 0.02549 -0.03551 2 1PX -0.07462 0.04767 0.00711 -0.15831 0.11033 3 1PY 0.04292 0.05100 0.30406 0.01656 -0.10783 4 1PZ 0.09706 0.07249 -0.24015 0.24770 -0.13799 5 2 C 1S 0.12108 0.01129 0.02064 0.07330 0.01501 6 1PX -0.06111 0.08725 -0.26860 -0.10716 -0.02954 7 1PY -0.05850 0.04147 -0.03958 0.41635 -0.02615 8 1PZ -0.00505 0.05857 0.30466 -0.09071 0.09487 9 3 C 1S -0.12063 0.01315 0.01891 -0.07292 0.02068 10 1PX 0.06472 0.09082 -0.26667 0.09434 -0.04126 11 1PY -0.05306 -0.03770 0.02082 0.41796 -0.01185 12 1PZ -0.00478 0.05931 0.30780 0.10971 0.08468 13 4 C 1S 0.09564 0.00265 0.00419 -0.02775 -0.03248 14 1PX 0.07239 0.04901 0.02062 0.16797 0.09233 15 1PY 0.05699 -0.05250 -0.29524 0.03164 0.11323 16 1PZ -0.09363 0.07269 -0.25115 -0.25103 -0.11415 17 5 C 1S -0.17679 -0.06799 -0.02018 0.06436 0.04299 18 1PX 0.20452 0.18685 0.05961 -0.00875 -0.03272 19 1PY 0.12089 -0.15157 -0.05970 -0.00326 0.35861 20 1PZ -0.20792 -0.20925 0.00507 0.01251 -0.17017 21 6 H 1S -0.30001 -0.08301 0.01126 0.02725 -0.23437 22 7 C 1S 0.17718 -0.06676 -0.01632 -0.05908 0.04963 23 1PX -0.20866 0.18436 0.05677 0.00772 -0.02775 24 1PY 0.11049 0.16116 0.06141 -0.03610 -0.35085 25 1PZ 0.21187 -0.19924 0.00752 -0.02961 -0.17898 26 8 H 1S 0.30066 -0.07820 0.01454 -0.04904 -0.22904 27 9 H 1S -0.08842 -0.00515 0.03065 0.28927 0.00053 28 10 H 1S 0.09062 -0.00900 0.03216 -0.28778 0.02481 29 11 C 1S 0.03253 0.01642 0.00852 -0.03428 0.04515 30 1PX -0.02953 0.20975 0.20224 -0.07021 0.11652 31 1PY 0.00295 -0.04887 0.26074 0.00969 -0.10385 32 1PZ 0.11557 0.24191 -0.21114 0.20687 -0.10195 33 12 H 1S 0.10354 0.16457 -0.06637 0.12388 -0.07826 34 13 H 1S 0.01044 -0.19069 -0.01863 -0.01614 -0.05417 35 14 C 1S -0.03253 0.01951 0.00843 0.03630 0.04254 36 1PX 0.02315 0.20299 0.20944 0.07331 0.10983 37 1PY 0.00821 0.04478 -0.24767 0.01877 0.10893 38 1PZ -0.11396 0.24474 -0.22193 -0.21238 -0.07658 39 15 H 1S -0.10327 0.16510 -0.06988 -0.12860 -0.06561 40 16 H 1S -0.00584 -0.18724 -0.01580 0.01875 -0.05670 41 17 O 1S 0.07780 -0.14316 -0.03758 -0.03434 0.11748 42 1PX -0.26426 -0.22573 -0.04782 0.02640 -0.01102 43 1PY -0.11906 0.08381 0.05919 0.09581 -0.28412 44 1PZ 0.17684 0.23958 0.04855 0.01847 -0.02483 45 18 O 1S -0.07708 -0.14546 -0.04114 0.04676 0.11061 46 1PX 0.26913 -0.21726 -0.04585 -0.03144 -0.01341 47 1PY -0.11316 -0.09696 -0.06731 0.12712 0.26581 48 1PZ -0.18206 0.23801 0.04170 -0.01477 -0.01514 49 19 C 1S -0.00041 0.09127 0.01796 -0.00251 -0.06494 50 1PX -0.00297 0.24086 -0.05718 0.01955 0.35008 51 1PY 0.32993 0.00356 0.00375 -0.07659 0.00897 52 1PZ 0.00899 0.05712 -0.03293 -0.00898 -0.08843 53 20 H 1S 0.13961 -0.03904 0.03852 0.18932 0.12044 54 21 H 1S -0.13829 -0.03694 0.03424 -0.18341 0.13554 55 22 H 1S -0.00002 0.22865 -0.03989 0.01092 0.20566 56 23 H 1S -0.00288 -0.01138 0.04286 0.00257 0.00289 21 22 23 24 25 O O O O O Eigenvalues -- -0.49211 -0.48454 -0.46353 -0.46251 -0.44453 1 1 C 1S -0.04329 -0.01610 -0.00726 0.03031 0.03200 2 1PX 0.08839 0.03582 -0.13400 -0.18220 0.00207 3 1PY -0.26075 0.01011 -0.06483 -0.11828 -0.01512 4 1PZ -0.15607 -0.01912 -0.10553 -0.00910 -0.00381 5 2 C 1S 0.00997 -0.00770 -0.00349 0.02533 0.03688 6 1PX -0.03303 0.03425 -0.18765 -0.10671 -0.00482 7 1PY 0.04178 -0.06403 -0.13914 0.09153 0.07736 8 1PZ 0.02995 0.02210 -0.13528 -0.10217 0.06548 9 3 C 1S 0.00865 0.00709 0.01973 0.01328 -0.03488 10 1PX -0.02800 -0.03036 0.05500 -0.20222 -0.01084 11 1PY -0.03521 -0.06354 -0.16161 0.03703 0.07527 12 1PZ 0.03105 -0.01668 0.00499 -0.16758 -0.07083 13 4 C 1S -0.04419 0.01582 0.02785 0.01557 -0.03112 14 1PX 0.08396 -0.03129 -0.04829 -0.22437 -0.01383 15 1PY 0.26821 -0.00114 0.04721 0.12020 -0.00324 16 1PZ -0.15262 0.01887 0.06761 -0.07907 -0.00223 17 5 C 1S -0.02257 0.07322 0.01912 -0.02940 -0.03973 18 1PX 0.02258 0.11639 0.19434 0.18168 0.11734 19 1PY -0.17888 0.03888 0.05544 0.13975 0.04879 20 1PZ 0.07246 -0.17005 0.22812 0.16020 0.03807 21 6 H 1S 0.10158 -0.09090 0.01588 -0.07302 -0.05831 22 7 C 1S -0.02629 -0.07096 -0.03495 -0.00386 0.03782 23 1PX 0.01897 -0.12317 0.00893 0.26590 -0.11581 24 1PY 0.17615 0.02800 -0.07196 -0.13918 0.05173 25 1PZ 0.08090 0.16011 -0.03352 0.27666 -0.03642 26 8 H 1S 0.10133 0.08659 -0.06755 -0.03884 0.05936 27 9 H 1S -0.02051 -0.04613 -0.10978 -0.00681 0.03676 28 10 H 1S -0.02667 0.04691 0.06982 -0.08230 -0.04199 29 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0.23168 55 22 H 1S -0.01402 -0.00723 -0.02894 -0.00069 0.01132 56 23 H 1S -0.03174 -0.00400 -0.01940 -0.00162 -0.02469 51 52 53 54 55 V V V V V Eigenvalues -- 0.22058 0.22658 0.23061 0.23487 0.24093 1 1 C 1S -0.30009 0.02319 0.28498 0.21575 -0.32146 2 1PX 0.02258 0.03701 0.01259 0.06714 -0.05726 3 1PY 0.09193 -0.05007 0.00282 0.19839 0.21860 4 1PZ -0.11158 -0.08245 0.06663 -0.13384 0.02643 5 2 C 1S 0.28071 -0.16480 -0.08563 0.21648 0.14265 6 1PX 0.04230 0.02886 -0.08887 0.05350 0.12263 7 1PY 0.00829 0.25047 -0.11695 -0.29994 -0.01347 8 1PZ -0.16671 -0.07845 0.17203 -0.00218 -0.20563 9 3 C 1S -0.29682 -0.16238 0.08238 -0.21736 0.11895 10 1PX -0.04797 0.03247 0.09428 -0.04145 0.13310 11 1PY -0.01504 -0.23603 -0.11738 -0.30498 0.09850 12 1PZ 0.16271 -0.08328 -0.17929 -0.01640 -0.18320 13 4 C 1S 0.29338 0.03599 -0.28436 -0.22614 -0.31519 14 1PX -0.03015 0.03866 -0.00930 -0.07564 -0.10929 15 1PY 0.08513 0.04674 0.00574 0.18468 -0.28152 16 1PZ 0.12220 -0.08095 -0.07140 0.14146 0.11930 17 5 C 1S -0.00927 -0.02778 0.02205 -0.00658 -0.02517 18 1PX 0.02569 -0.00299 -0.01588 0.01497 0.00367 19 1PY 0.02481 0.02505 -0.04791 0.03249 0.02306 20 1PZ -0.01086 -0.01186 0.03087 -0.00857 -0.00523 21 6 H 1S 0.03588 0.05012 -0.07910 0.04241 0.04478 22 7 C 1S 0.01318 -0.02790 -0.02442 0.00536 -0.02457 23 1PX -0.02672 0.00002 0.01734 -0.01533 0.00354 24 1PY 0.02843 -0.02800 -0.04917 0.03070 -0.02425 25 1PZ 0.01398 -0.01337 -0.03367 0.00928 -0.00777 26 8 H 1S -0.04305 0.05332 0.08343 -0.04013 0.04590 27 9 H 1S 0.22546 0.32443 0.05133 0.39144 -0.15133 28 10 H 1S -0.19762 0.33487 -0.04170 -0.38657 -0.10442 29 11 C 1S 0.20736 0.27446 0.31588 -0.14705 0.17471 30 1PX -0.17041 -0.10459 -0.14456 0.07947 -0.01407 31 1PY 0.02279 0.17570 0.08421 0.07993 0.08848 32 1PZ -0.11889 0.08480 0.13889 -0.02143 0.02443 33 12 H 1S -0.02921 -0.26290 -0.30709 0.07440 -0.12932 34 13 H 1S -0.31644 -0.25597 -0.28402 0.11929 -0.11803 35 14 C 1S -0.21512 0.28331 -0.30677 0.15728 0.14724 36 1PX 0.17565 -0.10745 0.13952 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0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.787589 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857024 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856592 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872729 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873642 Mulliken charges: 1 1 C -0.173635 2 C -0.103488 3 C -0.110410 4 C -0.166987 5 C -0.002706 6 H 0.181767 7 C -0.004512 8 H 0.182244 9 H 0.133540 10 H 0.133467 11 C -0.261360 12 H 0.129020 13 H 0.142615 14 C -0.263158 15 H 0.129081 16 H 0.142825 17 O -0.421895 18 O -0.418831 19 C 0.212411 20 H 0.142976 21 H 0.143408 22 H 0.127271 23 H 0.126358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030227 2 C 0.029979 3 C 0.023130 4 C -0.024011 5 C 0.179060 7 C 0.177731 11 C 0.010275 14 C 0.008747 17 O -0.421895 18 O -0.418831 19 C 0.466040 APT charges: 1 1 C -0.237467 2 C -0.044007 3 C -0.055073 4 C -0.220835 5 C 0.110313 6 H 0.188288 7 C 0.119293 8 H 0.185442 9 H 0.137413 10 H 0.139230 11 C -0.277037 12 H 0.123896 13 H 0.138462 14 C -0.277811 15 H 0.123792 16 H 0.138107 17 O -0.571298 18 O -0.575862 19 C 0.375814 20 H 0.155342 21 H 0.156844 22 H 0.099869 23 H 0.067250 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.080623 2 C 0.095223 3 C 0.082340 4 C -0.065493 5 C 0.298601 7 C 0.304735 11 C -0.014679 14 C -0.015911 17 O -0.571298 18 O -0.575862 19 C 0.542933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1300 Y= -0.0215 Z= 0.8197 Tot= 1.3962 N-N= 3.818324309669D+02 E-N=-6.873930540102D+02 KE=-3.753566636763D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168007 -1.025654 2 O -1.087059 -1.118819 3 O -1.058155 -0.868383 4 O -0.965743 -0.961631 5 O -0.954228 -0.977495 6 O -0.949771 -0.987396 7 O -0.870973 -0.802589 8 O -0.803308 -0.750615 9 O -0.791773 -0.806444 10 O -0.763608 -0.793951 11 O -0.659366 -0.634808 12 O -0.633556 -0.604626 13 O -0.623154 -0.606890 14 O -0.599848 -0.641086 15 O -0.582810 -0.548200 16 O -0.568494 -0.541371 17 O -0.555828 -0.510659 18 O -0.531006 -0.500797 19 O -0.507114 -0.531468 20 O -0.498557 -0.473367 21 O -0.492107 -0.500701 22 O -0.484543 -0.336444 23 O -0.463526 -0.429347 24 O -0.462509 -0.461981 25 O -0.444533 -0.396432 26 O -0.431019 -0.451832 27 O -0.423135 -0.446247 28 O -0.390775 -0.393347 29 O -0.312776 -0.373762 30 O -0.300862 -0.291491 31 V 0.017774 -0.303538 32 V 0.026271 -0.278703 33 V 0.060936 -0.189644 34 V 0.082871 -0.150349 35 V 0.086503 -0.259611 36 V 0.111729 -0.134236 37 V 0.143577 -0.214685 38 V 0.148538 -0.228493 39 V 0.163021 -0.117932 40 V 0.172080 -0.213840 41 V 0.172335 -0.209859 42 V 0.182649 -0.201090 43 V 0.184265 -0.270897 44 V 0.188855 -0.272184 45 V 0.191580 -0.245348 46 V 0.205276 -0.224362 47 V 0.208469 -0.236756 48 V 0.209346 -0.253186 49 V 0.212460 -0.250249 50 V 0.217444 -0.270358 51 V 0.220575 -0.266287 52 V 0.226577 -0.262095 53 V 0.230613 -0.256487 54 V 0.234873 -0.242349 55 V 0.240925 -0.242348 56 V 0.241731 -0.214794 Total kinetic energy from orbitals=-3.753566636763D+01 Exact polarizability: 71.148 -0.116 86.579 -6.747 0.400 73.503 Approx polarizability: 48.411 -0.104 81.366 -9.541 0.507 63.771 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 --- -453.3650 -63.6794 -52.9574 -25.6972 -0.0127 0.0139 Low frequencies --- 0.0340 51.8779 147.7869 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9127655 5.7777518 11.1432532 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 -- -453.3640 46.6943 147.4180 Red. masses -- 7.0077 3.7281 3.2777 Frc consts -- 0.8486 0.0048 0.0420 IR Inten -- 1.1580 0.0130 1.9211 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.07 0.10 -0.02 0.14 0.00 0.05 2 6 0.28 0.10 0.23 0.11 0.03 -0.05 0.06 -0.01 0.01 3 6 0.27 -0.09 0.21 -0.11 0.03 0.05 0.07 0.00 0.02 4 6 0.01 -0.06 -0.03 -0.08 0.10 0.02 0.14 0.00 0.05 5 6 -0.27 -0.07 -0.25 -0.05 0.11 0.07 0.00 0.00 0.12 6 1 0.15 0.09 0.21 -0.12 0.21 0.15 0.03 0.00 0.13 7 6 -0.25 0.07 -0.24 0.05 0.11 -0.07 0.00 0.00 0.11 8 1 0.14 -0.08 0.20 0.11 0.22 -0.15 0.04 0.00 0.13 9 1 0.22 -0.07 0.13 -0.22 0.04 0.07 0.07 0.00 0.03 10 1 0.21 0.07 0.12 0.21 0.05 -0.07 0.06 0.00 0.03 11 6 0.02 0.00 0.01 -0.01 -0.09 0.09 0.02 0.00 -0.04 12 1 -0.13 0.00 0.03 0.11 -0.21 0.12 -0.03 -0.01 -0.03 13 1 0.09 0.02 -0.15 -0.05 -0.06 0.25 0.04 0.01 -0.09 14 6 0.02 0.00 0.01 0.01 -0.09 -0.09 0.01 0.00 -0.05 15 1 -0.14 -0.01 0.02 -0.10 -0.21 -0.13 -0.06 -0.01 -0.05 16 1 0.10 -0.02 -0.16 0.05 -0.05 -0.25 0.03 0.01 -0.12 17 8 -0.03 0.01 0.01 -0.05 -0.05 0.16 -0.08 0.00 0.00 18 8 -0.03 -0.01 0.01 0.06 -0.05 -0.16 -0.08 0.00 -0.01 19 6 -0.03 0.00 0.01 0.00 -0.16 0.00 -0.24 0.00 -0.21 20 1 -0.17 0.04 -0.08 -0.14 0.18 0.03 0.20 0.00 0.08 21 1 -0.18 -0.04 -0.08 0.14 0.18 -0.03 0.19 0.00 0.08 22 1 -0.04 0.00 0.03 0.00 -0.16 0.00 -0.14 0.01 -0.52 23 1 -0.01 0.00 0.01 0.01 -0.30 0.00 -0.56 0.00 -0.17 4 5 6 A A A Frequencies -- 147.7458 198.1019 199.2297 Red. masses -- 2.6592 3.6146 3.6774 Frc consts -- 0.0342 0.0836 0.0860 IR Inten -- 0.0018 1.4751 2.6010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.00 -0.07 0.01 -0.09 0.11 0.00 0.12 2 6 0.08 0.07 0.02 0.03 0.03 -0.04 -0.03 0.02 0.07 3 6 -0.08 0.07 -0.01 0.02 0.03 -0.09 -0.01 0.02 0.05 4 6 0.00 0.09 0.01 -0.11 0.01 -0.13 0.08 0.00 0.09 5 6 0.03 -0.09 0.01 0.02 -0.10 0.02 0.07 -0.09 -0.01 6 1 0.09 -0.09 0.04 0.03 -0.13 -0.01 0.12 -0.12 -0.02 7 6 -0.02 -0.08 -0.01 -0.07 -0.10 0.02 -0.02 -0.09 -0.03 8 1 -0.08 -0.09 -0.04 -0.13 -0.13 0.02 -0.02 -0.12 0.02 9 1 -0.09 0.06 0.03 0.05 0.03 -0.13 -0.01 0.03 0.03 10 1 0.08 0.06 -0.03 0.04 0.03 -0.02 -0.08 0.01 0.10 11 6 -0.13 0.02 -0.11 0.16 0.05 0.10 -0.03 0.05 0.04 12 1 -0.39 0.19 -0.15 0.42 -0.03 0.11 0.06 -0.05 0.07 13 1 -0.13 -0.19 -0.36 0.11 0.16 0.36 -0.02 0.16 0.13 14 6 0.13 0.02 0.11 0.04 0.06 -0.03 -0.15 0.05 -0.09 15 1 0.37 0.19 0.16 -0.04 -0.04 -0.06 -0.38 -0.04 -0.11 16 1 0.13 -0.20 0.34 0.03 0.17 -0.12 -0.11 0.17 -0.32 17 8 0.07 -0.06 0.05 0.17 -0.01 0.19 0.10 -0.01 -0.03 18 8 -0.07 -0.06 -0.06 -0.11 -0.02 0.03 -0.19 0.00 -0.21 19 6 0.00 -0.05 -0.01 -0.08 0.03 -0.03 0.08 0.03 0.04 20 1 0.05 0.10 0.05 -0.25 0.00 -0.22 0.14 0.00 0.13 21 1 -0.03 0.10 -0.03 -0.13 0.00 -0.12 0.23 0.00 0.20 22 1 0.00 0.04 -0.01 -0.01 0.18 -0.23 0.00 0.18 0.29 23 1 -0.01 -0.10 -0.01 -0.29 -0.05 0.00 0.34 -0.06 0.01 7 8 9 A A A Frequencies -- 219.2271 230.6821 345.9350 Red. masses -- 3.8586 3.9713 2.8793 Frc consts -- 0.1093 0.1245 0.2030 IR Inten -- 0.0209 14.5625 4.5241 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.09 0.03 0.00 -0.06 0.15 0.00 0.05 2 6 0.18 0.07 0.17 0.07 -0.01 -0.06 -0.10 -0.02 -0.06 3 6 -0.20 0.07 -0.16 0.05 0.01 -0.06 -0.10 0.02 -0.06 4 6 -0.10 0.00 -0.07 0.03 0.01 -0.06 0.16 0.00 0.06 5 6 -0.02 -0.06 -0.04 -0.05 0.01 0.09 -0.11 0.00 -0.14 6 1 0.11 -0.05 0.06 -0.02 0.00 0.10 -0.13 0.00 -0.15 7 6 0.03 -0.06 0.04 -0.04 0.00 0.09 -0.11 0.01 -0.14 8 1 -0.09 -0.05 -0.06 -0.02 0.01 0.09 -0.13 0.01 -0.15 9 1 -0.29 0.09 -0.25 0.04 0.02 -0.09 -0.28 0.06 -0.17 10 1 0.25 0.08 0.25 0.07 -0.01 -0.08 -0.27 -0.07 -0.17 11 6 -0.02 0.04 0.02 0.17 0.00 0.06 0.04 0.00 0.09 12 1 0.19 0.02 0.01 0.29 0.01 0.05 0.25 -0.01 0.08 13 1 -0.10 0.04 0.25 0.12 -0.02 0.19 -0.03 0.00 0.31 14 6 -0.01 0.05 -0.03 0.18 0.00 0.07 0.04 0.00 0.09 15 1 -0.23 0.01 -0.02 0.32 0.01 0.07 0.25 0.01 0.09 16 1 0.08 0.06 -0.27 0.13 -0.02 0.22 -0.03 -0.02 0.31 17 8 -0.05 -0.04 -0.15 -0.21 -0.01 -0.12 0.02 0.01 0.04 18 8 0.06 -0.04 0.13 -0.18 0.01 -0.10 0.02 -0.01 0.04 19 6 0.00 -0.01 -0.01 -0.01 -0.01 0.14 -0.02 0.00 -0.02 20 1 -0.21 -0.02 -0.15 -0.01 0.00 -0.09 0.27 0.01 0.14 21 1 0.25 -0.02 0.19 0.01 0.01 -0.08 0.25 -0.01 0.12 22 1 0.00 -0.10 -0.01 -0.13 -0.03 0.49 0.00 0.00 -0.10 23 1 0.00 0.13 -0.01 0.36 0.01 0.09 -0.10 0.00 -0.01 10 11 12 A A A Frequencies -- 458.6902 521.9948 535.7572 Red. masses -- 2.1065 5.6002 5.4882 Frc consts -- 0.2611 0.8991 0.9282 IR Inten -- 0.1445 0.1892 2.6257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.04 -0.10 -0.14 0.17 0.16 -0.08 0.06 0.04 2 6 0.10 0.02 0.04 -0.06 0.06 0.15 -0.02 0.01 0.02 3 6 -0.10 0.02 -0.04 0.05 0.06 -0.15 0.03 0.04 -0.02 4 6 0.16 -0.03 0.10 0.13 0.18 -0.16 0.07 0.07 -0.02 5 6 -0.02 0.00 -0.02 -0.08 -0.01 -0.09 0.26 -0.01 0.31 6 1 0.04 0.02 0.05 -0.04 -0.02 -0.06 0.30 0.04 0.36 7 6 0.03 0.00 0.03 0.08 -0.01 0.09 -0.27 0.00 -0.32 8 1 -0.03 0.02 -0.04 0.06 -0.02 0.08 -0.33 0.05 -0.39 9 1 -0.12 0.02 -0.06 -0.09 0.05 0.03 -0.08 0.06 -0.01 10 1 0.11 0.02 0.06 0.07 0.05 -0.04 0.12 0.04 0.03 11 6 -0.03 0.01 0.02 0.16 -0.21 -0.13 0.05 -0.05 -0.02 12 1 0.13 -0.02 0.03 0.30 -0.18 -0.15 0.10 -0.08 -0.01 13 1 -0.09 0.00 0.21 0.15 -0.16 -0.07 0.05 -0.02 0.03 14 6 0.03 0.01 -0.03 -0.16 -0.22 0.13 -0.03 -0.05 0.00 15 1 -0.13 -0.03 -0.03 -0.28 -0.18 0.14 -0.12 -0.08 -0.01 16 1 0.09 0.02 -0.21 -0.15 -0.18 0.08 -0.03 -0.01 -0.07 17 8 0.00 0.01 0.00 0.02 0.01 0.03 -0.04 -0.03 -0.10 18 8 -0.01 0.01 0.00 -0.02 0.01 -0.03 0.04 -0.03 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.51 -0.08 0.29 0.19 0.03 -0.20 0.14 0.02 0.00 21 1 -0.52 -0.08 -0.30 -0.19 0.02 0.19 -0.15 0.04 0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 561.3325 693.5852 761.2597 Red. masses -- 5.7943 6.6714 1.1551 Frc consts -- 1.0757 1.8909 0.3944 IR Inten -- 5.6827 0.8292 87.7230 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.04 0.35 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.01 3 6 -0.03 -0.35 -0.02 0.00 0.01 0.00 0.01 0.02 0.00 4 6 0.11 -0.02 -0.19 0.00 0.00 0.00 -0.04 0.00 0.00 5 6 0.06 -0.01 0.08 -0.15 0.02 0.13 -0.01 0.00 -0.01 6 1 0.11 -0.01 0.11 0.16 -0.33 -0.11 0.03 0.02 0.04 7 6 0.03 0.00 0.04 -0.15 -0.03 0.12 -0.01 0.00 -0.01 8 1 0.07 0.01 0.07 0.14 0.34 -0.12 0.04 -0.02 0.05 9 1 0.00 -0.34 0.04 -0.05 0.02 -0.05 0.31 -0.05 0.20 10 1 -0.01 0.34 0.05 -0.04 -0.02 -0.05 0.28 0.05 0.19 11 6 -0.14 -0.04 0.12 0.01 0.00 0.00 -0.04 0.01 -0.06 12 1 0.07 0.04 0.08 -0.01 0.01 0.00 0.32 -0.20 0.01 13 1 -0.12 0.12 0.24 0.01 -0.01 -0.01 -0.07 0.19 0.31 14 6 -0.15 0.03 0.12 0.01 0.00 0.00 -0.03 -0.01 -0.06 15 1 0.06 -0.05 0.07 -0.01 -0.01 0.00 0.30 0.21 0.02 16 1 -0.12 -0.12 0.22 0.00 0.01 -0.01 -0.06 -0.21 0.29 17 8 0.00 0.00 -0.01 0.00 0.36 0.00 0.00 0.01 0.00 18 8 0.01 0.00 0.00 0.00 -0.36 -0.01 0.00 -0.01 0.00 19 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 0.00 0.00 20 1 0.14 0.19 -0.01 -0.03 0.00 -0.02 0.26 -0.05 0.15 21 1 0.12 -0.18 -0.03 -0.03 0.00 -0.02 0.25 0.06 0.15 22 1 0.01 0.00 0.00 0.23 0.00 -0.15 0.01 0.00 -0.01 23 1 0.02 0.00 -0.01 0.39 0.01 -0.20 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 786.3702 798.0644 819.7232 Red. masses -- 5.9991 1.1840 2.2695 Frc consts -- 2.1857 0.4443 0.8985 IR Inten -- 2.5104 3.9651 5.8795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 -0.04 -0.01 -0.02 0.01 -0.07 -0.13 2 6 -0.03 0.05 -0.02 -0.01 0.01 -0.01 -0.03 0.12 -0.02 3 6 0.03 0.05 0.02 -0.01 -0.02 -0.02 0.03 0.12 0.03 4 6 0.00 -0.04 0.05 -0.04 0.02 -0.03 -0.02 -0.07 0.12 5 6 0.14 0.27 -0.15 -0.01 0.02 -0.02 -0.07 -0.06 0.02 6 1 0.17 0.27 -0.14 -0.16 -0.03 -0.17 0.12 0.02 0.23 7 6 -0.15 0.26 0.16 -0.01 -0.01 -0.01 0.07 -0.06 -0.02 8 1 -0.18 0.27 0.14 -0.16 0.03 -0.16 -0.17 0.04 -0.28 9 1 -0.25 0.11 -0.21 0.29 -0.08 0.16 -0.29 0.19 -0.25 10 1 0.26 0.12 0.22 0.25 0.06 0.14 0.34 0.20 0.29 11 6 0.05 -0.02 0.00 0.04 0.01 0.05 0.10 -0.04 0.00 12 1 -0.06 -0.04 0.01 -0.20 0.18 -0.01 -0.12 -0.05 0.01 13 1 0.08 -0.01 -0.11 0.03 -0.18 -0.18 0.15 -0.06 -0.24 14 6 -0.05 -0.02 0.00 0.05 -0.01 0.05 -0.09 -0.04 0.01 15 1 0.07 -0.03 -0.01 -0.21 -0.18 -0.02 0.11 -0.05 0.00 16 1 -0.08 -0.03 0.11 0.05 0.19 -0.20 -0.15 -0.06 0.23 17 8 0.17 -0.15 -0.11 0.00 0.00 0.00 -0.02 0.02 0.01 18 8 -0.17 -0.15 0.10 -0.01 -0.01 0.00 0.01 0.02 -0.01 19 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 20 1 -0.07 -0.04 0.00 0.39 -0.04 0.21 -0.15 -0.05 0.03 21 1 0.09 -0.03 0.01 0.37 0.05 0.21 0.24 -0.04 0.02 22 1 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 23 1 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 862.7805 881.9294 915.7547 Red. masses -- 1.2273 1.0926 1.8097 Frc consts -- 0.5383 0.5007 0.8942 IR Inten -- 15.9084 35.7529 2.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 -0.04 0.02 -0.02 0.12 -0.05 -0.04 2 6 0.00 0.04 0.00 -0.03 -0.02 -0.02 0.01 0.10 0.01 3 6 -0.02 0.05 -0.01 -0.02 0.00 -0.01 -0.02 0.11 -0.02 4 6 -0.02 -0.03 0.02 -0.03 -0.01 -0.03 -0.11 -0.05 0.04 5 6 0.06 0.00 0.03 -0.02 -0.02 0.00 0.01 0.01 0.01 6 1 -0.33 -0.16 -0.39 0.45 0.18 0.53 0.09 0.03 0.07 7 6 -0.07 0.00 -0.03 0.00 0.02 0.00 -0.01 0.02 -0.01 8 1 0.48 -0.23 0.57 0.31 -0.11 0.35 -0.04 0.01 -0.02 9 1 -0.15 0.07 -0.11 -0.13 0.03 -0.11 0.50 -0.01 0.28 10 1 0.11 0.06 0.08 -0.15 -0.05 -0.13 -0.49 -0.02 -0.27 11 6 0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.04 -0.07 12 1 0.01 0.02 -0.02 -0.05 0.08 -0.02 0.18 -0.06 -0.06 13 1 0.00 -0.06 -0.03 -0.01 -0.08 -0.05 -0.04 -0.08 0.08 14 6 -0.01 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.04 0.07 15 1 -0.03 -0.02 0.01 -0.02 -0.07 -0.03 -0.19 -0.10 0.05 16 1 0.00 -0.02 0.00 -0.02 0.10 -0.04 0.04 -0.05 -0.09 17 8 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 18 8 0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 19 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 1 0.06 -0.05 0.05 0.22 -0.03 0.12 0.17 -0.08 0.18 21 1 0.04 -0.03 0.00 0.24 0.05 0.13 -0.20 -0.08 -0.20 22 1 0.00 -0.06 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 948.9854 957.5085 973.1116 Red. masses -- 1.4715 1.5125 2.0838 Frc consts -- 0.7808 0.8170 1.1626 IR Inten -- 2.1989 0.5015 56.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.00 0.11 0.02 0.06 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.04 0.06 -0.05 0.00 -0.03 0.01 0.00 0.00 0.00 4 6 0.08 0.01 0.00 -0.11 0.02 -0.06 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.02 6 1 0.11 0.14 0.22 -0.02 0.03 0.03 0.41 -0.31 -0.14 7 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 8 1 0.11 -0.13 0.20 0.02 0.02 -0.02 -0.40 -0.33 0.14 9 1 0.43 -0.05 0.21 -0.15 0.01 -0.12 -0.02 0.01 -0.03 10 1 0.45 0.05 0.22 0.19 0.02 0.14 0.03 0.01 0.03 11 6 -0.04 0.06 0.05 0.06 0.01 0.04 0.01 0.00 0.02 12 1 -0.06 0.17 0.00 -0.16 0.05 0.03 -0.05 -0.01 0.02 13 1 -0.08 -0.08 0.03 0.12 0.04 -0.19 0.02 0.01 -0.03 14 6 -0.04 -0.06 0.05 -0.06 0.00 -0.04 -0.01 0.00 -0.02 15 1 -0.05 -0.17 -0.01 0.15 0.04 -0.03 0.05 -0.01 -0.02 16 1 -0.08 0.08 0.03 -0.14 0.03 0.20 -0.02 0.01 0.03 17 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.13 0.01 18 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.13 0.00 19 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 20 1 -0.30 0.02 -0.23 0.50 0.00 0.30 0.03 -0.01 0.00 21 1 -0.23 -0.01 -0.19 -0.51 -0.01 -0.31 -0.03 -0.01 -0.01 22 1 0.02 0.01 -0.01 0.00 0.02 0.00 0.00 -0.58 -0.01 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 25 26 27 A A A Frequencies -- 991.5877 994.5606 1011.4296 Red. masses -- 1.4821 2.5451 1.7380 Frc consts -- 0.8586 1.4833 1.0476 IR Inten -- 1.4149 4.4710 1.1660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.05 -0.05 -0.01 0.03 2 6 0.00 0.00 0.00 0.11 -0.07 -0.02 0.04 0.06 0.06 3 6 0.00 0.00 0.00 0.11 0.07 -0.01 -0.04 0.06 -0.06 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.04 -0.01 -0.03 5 6 -0.01 0.00 0.01 0.01 -0.01 0.03 0.02 0.00 0.00 6 1 0.02 -0.04 -0.02 -0.06 -0.11 -0.13 -0.03 -0.02 -0.05 7 6 -0.01 0.00 0.01 0.00 0.01 0.03 -0.02 0.01 0.00 8 1 0.02 0.04 -0.02 -0.06 0.10 -0.11 0.03 0.01 0.02 9 1 0.00 0.00 -0.01 -0.02 0.15 -0.47 0.32 -0.02 0.10 10 1 0.00 0.00 -0.01 0.01 -0.13 -0.47 -0.33 -0.03 -0.15 11 6 0.00 0.00 0.00 -0.12 0.16 0.08 0.02 -0.01 0.14 12 1 0.00 0.00 0.00 -0.05 0.12 0.06 -0.42 -0.12 0.18 13 1 0.00 0.01 0.00 -0.04 0.26 0.08 0.07 -0.11 -0.20 14 6 0.00 0.00 0.00 -0.11 -0.16 0.09 -0.02 -0.02 -0.14 15 1 0.00 0.00 0.00 -0.11 -0.12 0.08 0.42 -0.11 -0.17 16 1 0.00 -0.01 0.00 -0.02 -0.25 0.04 -0.08 -0.14 0.20 17 8 -0.03 0.00 -0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.00 18 8 -0.03 0.00 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.00 19 6 0.12 0.00 0.14 -0.02 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.19 -0.14 -0.01 0.01 -0.18 -0.16 21 1 0.00 0.00 0.00 0.19 0.16 -0.02 0.01 -0.18 0.16 22 1 0.32 0.01 -0.63 -0.02 0.00 0.03 0.00 0.06 0.00 23 1 -0.65 0.00 0.18 0.03 0.00 -0.01 0.00 -0.05 0.00 28 29 30 A A A Frequencies -- 1031.4203 1044.4326 1045.8892 Red. masses -- 1.1501 1.8182 2.3887 Frc consts -- 0.7209 1.1686 1.5395 IR Inten -- 7.7177 27.2671 18.4702 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 -0.02 0.01 -0.05 2 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.11 -0.06 0.02 3 6 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.11 -0.07 -0.02 4 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.05 5 6 0.03 0.00 -0.04 0.01 -0.02 -0.02 -0.07 0.01 0.09 6 1 0.16 -0.08 -0.03 0.45 -0.41 -0.21 -0.16 -0.06 -0.09 7 6 -0.03 -0.01 0.04 0.00 0.02 -0.01 0.07 0.02 -0.08 8 1 -0.15 -0.08 0.03 0.42 0.42 -0.20 0.15 -0.02 0.05 9 1 -0.03 0.01 -0.03 0.07 -0.02 0.05 0.13 -0.11 0.17 10 1 0.03 0.01 0.03 0.08 0.02 0.05 -0.12 -0.11 -0.18 11 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.12 0.02 -0.01 12 1 0.02 -0.02 0.00 0.02 0.04 -0.02 0.00 0.24 -0.08 13 1 -0.02 0.00 0.03 -0.02 -0.06 0.00 0.18 0.10 -0.23 14 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 0.01 15 1 -0.02 -0.02 0.00 0.01 -0.03 -0.01 -0.01 0.24 0.09 16 1 0.02 0.00 -0.03 -0.03 0.07 0.01 -0.18 0.09 0.23 17 8 -0.05 0.02 0.00 0.05 0.05 -0.03 0.06 0.03 -0.06 18 8 0.05 0.01 0.00 0.06 -0.05 -0.04 -0.05 0.03 0.06 19 6 0.00 0.00 0.00 -0.18 0.00 0.14 0.00 -0.11 0.00 20 1 0.01 -0.01 0.00 -0.03 0.01 -0.01 -0.17 0.25 0.10 21 1 -0.01 -0.01 0.00 -0.02 0.01 -0.02 0.16 0.26 -0.09 22 1 0.00 0.56 0.00 -0.16 -0.03 0.16 0.00 0.38 0.01 23 1 0.00 -0.77 -0.01 -0.15 0.01 0.11 0.00 -0.20 0.00 31 32 33 A A A Frequencies -- 1056.0596 1096.3352 1105.9371 Red. masses -- 3.1962 2.2925 2.6176 Frc consts -- 2.1002 1.6234 1.8863 IR Inten -- 0.2818 7.6318 16.3138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.06 0.02 -0.09 -0.07 -0.02 0.09 0.08 2 6 0.10 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.08 0.01 3 6 -0.09 -0.06 -0.02 0.03 0.06 -0.01 -0.01 -0.08 0.01 4 6 0.02 0.00 0.05 0.02 0.09 -0.07 -0.02 -0.09 0.08 5 6 0.15 0.00 -0.12 0.09 0.02 -0.07 0.12 0.02 -0.08 6 1 0.20 0.06 0.04 -0.08 0.25 0.09 -0.19 0.30 0.06 7 6 -0.14 -0.01 0.12 0.10 -0.01 -0.07 0.12 -0.01 -0.08 8 1 -0.25 -0.01 -0.01 -0.06 -0.25 0.08 -0.17 -0.30 0.05 9 1 0.11 -0.09 0.12 -0.21 0.05 0.27 0.19 -0.05 -0.38 10 1 -0.12 -0.09 -0.13 -0.22 -0.07 0.26 0.18 0.07 -0.39 11 6 0.11 0.01 -0.02 -0.03 -0.04 0.05 0.02 0.06 -0.04 12 1 0.03 0.20 -0.08 -0.20 -0.27 0.15 0.17 0.22 -0.11 13 1 0.17 0.12 -0.18 0.13 0.26 -0.09 -0.03 -0.07 0.00 14 6 -0.11 0.01 0.03 -0.03 0.04 0.05 0.02 -0.06 -0.04 15 1 -0.05 0.20 0.09 -0.20 0.26 0.15 0.18 -0.20 -0.12 16 1 -0.16 0.10 0.18 0.13 -0.26 -0.09 -0.04 0.06 0.00 17 8 -0.10 -0.04 0.09 -0.04 0.10 0.02 -0.05 0.11 0.02 18 8 0.09 -0.04 -0.08 -0.04 -0.10 0.02 -0.05 -0.11 0.02 19 6 0.01 0.15 -0.01 -0.07 0.00 0.07 -0.06 0.00 0.06 20 1 -0.16 0.25 0.11 0.08 0.06 -0.03 -0.07 -0.08 0.05 21 1 0.16 0.27 -0.11 0.09 -0.06 -0.03 -0.07 0.07 0.05 22 1 0.01 -0.42 -0.02 -0.06 0.01 0.07 -0.06 0.01 0.07 23 1 0.01 0.05 -0.01 -0.13 0.00 0.06 -0.15 0.00 0.06 34 35 36 A A A Frequencies -- 1138.9432 1143.9875 1166.8636 Red. masses -- 1.2344 1.1103 2.5540 Frc consts -- 0.9434 0.8561 2.0489 IR Inten -- 0.2147 1.8013 150.1427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.03 0.01 2 6 -0.06 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 3 6 -0.06 -0.03 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.01 4 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.03 0.01 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.07 6 1 0.11 -0.04 0.03 0.01 0.01 0.02 -0.43 0.34 0.23 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.07 8 1 0.10 0.04 0.02 -0.01 0.01 -0.02 -0.44 -0.37 0.22 9 1 0.21 -0.04 -0.17 0.04 0.01 -0.07 0.05 -0.01 -0.02 10 1 0.22 0.06 -0.17 -0.04 0.01 0.07 0.05 0.02 -0.02 11 6 0.04 0.02 0.01 0.03 0.00 0.05 0.01 -0.04 0.01 12 1 -0.17 -0.33 0.15 0.08 0.42 -0.11 -0.07 -0.08 0.03 13 1 0.23 0.37 -0.21 -0.17 -0.51 0.11 0.01 0.01 0.03 14 6 0.04 -0.02 0.01 -0.03 0.00 -0.05 0.00 0.04 0.01 15 1 -0.19 0.32 0.15 -0.10 0.41 0.12 -0.07 0.08 0.03 16 1 0.25 -0.36 -0.22 0.18 -0.49 -0.12 0.01 -0.01 0.03 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.14 0.03 -0.10 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.14 -0.03 -0.11 19 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 0.00 0.10 20 1 -0.04 0.03 0.05 0.00 0.01 0.00 0.02 -0.20 -0.10 21 1 -0.04 -0.04 0.05 0.00 0.01 0.00 0.02 0.20 -0.09 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.08 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1172.2025 1190.4430 1197.3409 Red. masses -- 1.2563 1.3352 1.0262 Frc consts -- 1.0171 1.1148 0.8668 IR Inten -- 14.5282 3.5921 0.2235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 3 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 6 -0.02 0.00 0.01 0.06 -0.06 -0.04 0.00 0.00 0.00 6 1 -0.09 0.06 0.04 -0.37 0.39 0.22 -0.01 -0.01 -0.01 7 6 -0.02 0.00 0.01 -0.06 -0.06 0.04 0.00 0.00 0.00 8 1 -0.09 -0.07 0.04 0.37 0.40 -0.20 0.01 -0.01 0.01 9 1 0.00 0.03 -0.04 0.01 0.00 -0.01 0.31 0.01 -0.47 10 1 0.00 -0.03 -0.05 -0.01 0.00 0.01 -0.31 -0.01 0.48 11 6 0.02 0.07 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.04 0.05 -0.02 0.00 -0.02 0.00 -0.01 -0.16 0.05 13 1 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.01 14 6 0.02 -0.07 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 15 1 0.04 -0.05 -0.02 0.00 -0.02 -0.01 0.03 -0.18 -0.06 16 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.04 -0.08 -0.01 17 8 0.03 0.01 -0.02 0.03 0.05 -0.03 0.00 0.00 0.00 18 8 0.03 -0.01 -0.02 -0.03 0.05 0.03 0.00 0.00 0.00 19 6 -0.02 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 20 1 -0.11 0.61 0.30 0.00 -0.01 -0.01 -0.07 0.32 0.16 21 1 -0.09 -0.62 0.28 0.00 -0.01 0.01 0.05 0.33 -0.15 22 1 -0.01 0.00 0.00 0.00 -0.36 -0.01 0.00 0.02 0.00 23 1 0.01 0.00 0.01 0.00 -0.41 -0.01 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1208.5346 1267.0211 1277.6428 Red. masses -- 1.0716 1.1123 1.1600 Frc consts -- 0.9222 1.0521 1.1156 IR Inten -- 1.3720 16.3191 22.9286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 3 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 4 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.02 -0.01 0.01 0.00 -0.02 0.01 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.01 0.00 9 1 -0.17 -0.03 0.25 0.03 0.01 -0.05 -0.07 -0.01 0.07 10 1 -0.15 0.01 0.22 -0.03 0.01 0.05 -0.07 0.00 0.07 11 6 0.00 0.03 0.00 0.04 -0.04 -0.04 -0.02 0.07 0.02 12 1 0.23 0.37 -0.14 -0.47 0.18 -0.05 0.37 -0.30 0.10 13 1 0.19 0.36 -0.20 -0.06 0.20 0.46 0.01 -0.28 -0.37 14 6 0.00 -0.03 0.00 -0.04 -0.04 0.04 -0.02 -0.08 0.02 15 1 0.24 -0.34 -0.15 0.45 0.17 0.06 0.37 0.31 0.11 16 1 0.20 -0.35 -0.21 0.06 0.20 -0.44 0.01 0.31 -0.38 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.00 -0.08 -0.03 0.00 0.01 0.01 0.01 -0.06 -0.05 21 1 -0.01 0.06 -0.02 0.00 0.01 0.00 0.01 0.06 -0.04 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.08 23 1 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 43 44 45 A A A Frequencies -- 1286.9831 1289.7936 1302.6022 Red. masses -- 1.1527 2.0166 1.5795 Frc consts -- 1.1249 1.9765 1.5791 IR Inten -- 0.0962 27.4563 13.9127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 2 6 -0.01 0.01 0.01 -0.03 0.05 0.03 -0.01 0.00 0.01 3 6 -0.01 -0.01 0.01 -0.03 -0.06 0.03 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 5 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 6 1 0.03 -0.02 -0.02 -0.03 0.01 0.00 0.12 -0.15 -0.09 7 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 8 1 0.03 0.02 -0.02 -0.03 -0.01 0.00 -0.12 -0.15 0.09 9 1 -0.04 -0.01 0.05 -0.25 -0.04 0.28 -0.02 0.00 0.03 10 1 -0.04 0.01 0.05 -0.25 0.02 0.27 0.02 0.00 -0.03 11 6 0.02 0.03 -0.02 0.08 0.18 -0.06 0.00 0.00 0.00 12 1 -0.11 0.01 0.00 -0.30 -0.10 0.07 -0.02 -0.01 0.01 13 1 -0.03 0.02 0.10 -0.10 -0.03 0.25 -0.01 -0.01 0.01 14 6 0.02 -0.03 -0.02 0.08 -0.17 -0.06 0.00 0.00 0.00 15 1 -0.12 -0.01 0.00 -0.31 0.09 0.07 0.02 -0.01 -0.01 16 1 -0.03 -0.02 0.10 -0.11 0.03 0.26 0.01 -0.01 -0.01 17 8 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 18 8 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 19 6 -0.07 0.00 0.05 0.03 0.00 -0.02 0.00 0.14 0.00 20 1 0.00 -0.03 -0.02 0.04 -0.21 -0.13 -0.01 0.05 0.03 21 1 0.00 0.03 -0.02 0.03 0.22 -0.12 0.01 0.05 -0.03 22 1 0.18 0.01 -0.65 -0.07 0.00 0.25 0.00 -0.66 -0.01 23 1 0.68 0.01 -0.05 -0.27 0.00 0.02 0.00 -0.64 -0.01 46 47 48 A A A Frequencies -- 1307.4129 1348.1855 1400.3146 Red. masses -- 1.3183 1.8413 3.0042 Frc consts -- 1.3276 1.9719 3.4708 IR Inten -- 0.2320 17.6998 2.8328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.00 0.03 -0.01 -0.02 0.25 0.03 2 6 0.05 -0.02 -0.07 0.05 -0.05 -0.05 0.07 -0.03 -0.12 3 6 -0.05 -0.02 0.06 -0.05 -0.05 0.04 0.07 0.04 -0.12 4 6 -0.01 0.06 0.03 0.00 0.03 0.01 -0.01 -0.26 0.02 5 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.02 -0.04 0.01 6 1 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.05 -0.02 -0.02 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.04 0.01 8 1 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.05 0.02 -0.01 9 1 0.23 0.00 -0.34 -0.03 -0.03 0.00 -0.25 -0.03 0.46 10 1 -0.23 -0.01 0.34 0.02 -0.03 0.00 -0.24 0.01 0.45 11 6 0.00 -0.03 -0.01 0.10 0.11 -0.09 -0.02 0.00 0.03 12 1 0.11 0.15 -0.07 -0.14 -0.43 0.14 -0.08 -0.08 0.05 13 1 0.08 0.15 -0.08 -0.16 -0.39 0.10 -0.02 -0.04 0.02 14 6 0.00 -0.03 0.01 -0.10 0.11 0.09 -0.02 -0.01 0.03 15 1 -0.12 0.14 0.08 0.15 -0.42 -0.16 -0.08 0.08 0.05 16 1 -0.08 0.15 0.08 0.17 -0.37 -0.11 -0.02 0.04 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 -0.42 -0.23 0.03 -0.19 -0.11 -0.09 0.23 0.25 21 1 -0.07 -0.43 0.22 -0.02 -0.20 0.11 -0.08 -0.23 0.24 22 1 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1527.9462 1631.1359 1687.4753 Red. masses -- 6.5068 8.5553 8.6575 Frc consts -- 8.9503 13.4112 14.5250 IR Inten -- 15.4238 11.0360 3.8574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.13 0.09 0.27 -0.25 -0.13 -0.20 0.32 2 6 0.14 0.09 -0.14 -0.16 -0.16 0.28 0.17 0.16 -0.33 3 6 0.13 -0.08 -0.14 -0.15 0.14 0.26 -0.19 0.16 0.36 4 6 -0.05 0.06 0.12 0.09 -0.25 -0.23 0.15 -0.20 -0.35 5 6 -0.06 0.42 -0.01 0.01 0.30 0.02 -0.01 0.00 0.00 6 1 0.37 0.17 -0.07 0.10 0.11 -0.18 0.03 0.01 0.02 7 6 -0.06 -0.42 -0.03 0.01 -0.30 0.01 0.01 -0.01 0.00 8 1 0.36 -0.16 -0.08 0.10 -0.10 -0.18 -0.03 0.00 -0.03 9 1 -0.11 -0.06 0.00 0.01 0.13 0.01 0.07 0.17 -0.04 10 1 -0.12 0.06 0.00 0.02 -0.14 0.00 -0.07 0.16 0.04 11 6 -0.03 0.01 0.01 0.03 -0.01 -0.02 0.04 -0.01 -0.04 12 1 -0.08 -0.09 0.03 0.13 0.11 -0.04 0.14 0.09 -0.03 13 1 -0.07 -0.11 0.08 0.05 0.10 -0.07 0.02 0.06 -0.06 14 6 -0.03 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.01 0.04 15 1 -0.09 0.09 0.04 0.15 -0.12 -0.04 -0.13 0.08 0.03 16 1 -0.07 0.11 0.09 0.06 -0.10 -0.08 -0.02 0.05 0.05 17 8 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.03 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 20 1 -0.09 0.08 0.11 0.11 -0.07 -0.13 0.04 0.28 0.01 21 1 -0.09 -0.07 0.10 0.11 0.05 -0.13 -0.04 0.29 -0.01 22 1 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.7316 2660.6327 2674.1669 Red. masses -- 1.0782 1.0956 1.0891 Frc consts -- 4.4668 4.5696 4.5887 IR Inten -- 1.7265 26.4340 72.2653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 12 1 0.01 0.16 0.43 0.00 0.00 0.00 0.01 0.16 0.42 13 1 0.49 -0.18 0.14 0.00 0.00 0.00 0.49 -0.18 0.14 14 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 15 1 -0.01 0.17 -0.42 0.00 0.00 0.00 0.01 -0.17 0.42 16 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.63 0.00 0.17 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.06 -0.01 0.75 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2698.7343 2736.0983 2737.8110 Red. masses -- 1.0400 1.0544 1.0473 Frc consts -- 4.4629 4.6509 4.6250 IR Inten -- 24.9711 3.6788 40.9121 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 -0.01 0.02 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.02 -0.02 0.01 0.03 -0.02 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 -0.02 -0.17 -0.02 -0.01 -0.10 -0.01 10 1 0.00 0.00 0.00 0.03 -0.20 0.02 -0.03 0.21 -0.02 11 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.03 -0.02 -0.03 12 1 0.00 0.00 0.00 0.05 0.17 0.50 0.05 0.17 0.49 13 1 0.00 0.00 0.00 -0.41 0.14 -0.15 -0.40 0.13 -0.15 14 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.03 0.02 -0.03 15 1 0.00 0.00 0.00 -0.04 0.17 -0.46 0.05 -0.18 0.49 16 1 0.00 0.00 0.00 0.38 0.14 0.15 -0.39 -0.14 -0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.02 0.02 -0.03 -0.01 -0.01 0.02 21 1 0.00 0.00 0.01 -0.02 0.02 0.03 0.01 -0.01 -0.01 22 1 0.71 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.01 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2739.9196 2744.1029 2754.4302 Red. masses -- 1.0681 1.0696 1.0756 Frc consts -- 4.7242 4.7453 4.8081 IR Inten -- 51.3557 21.7171 212.0822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.01 0.00 3 6 0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 -0.01 0.00 4 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.05 0.03 6 1 -0.07 -0.13 0.11 0.03 0.06 -0.05 0.29 0.53 -0.46 7 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.04 -0.03 8 1 0.06 -0.10 -0.08 0.05 -0.08 -0.07 -0.24 0.41 0.37 9 1 0.07 0.53 0.07 0.10 0.72 0.10 0.02 0.15 0.02 10 1 -0.11 0.68 -0.07 0.09 -0.55 0.06 -0.03 0.18 -0.02 11 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 0.01 0.03 0.09 0.01 0.04 0.12 0.00 0.00 0.01 13 1 -0.06 0.02 -0.02 -0.08 0.03 -0.03 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.02 0.08 -0.21 0.01 -0.04 0.10 0.00 0.01 -0.02 16 1 0.15 0.05 0.06 -0.07 -0.02 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.08 -0.08 0.12 -0.11 -0.12 0.17 0.00 0.00 -0.01 21 1 0.10 -0.10 -0.16 -0.07 0.07 0.11 0.01 -0.01 -0.02 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 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2759.0915 2763.1784 2769.5307 Red. masses -- 1.0709 1.0855 1.0797 Frc consts -- 4.8032 4.8831 4.8794 IR Inten -- 50.7165 201.9442 22.5689 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.01 -0.01 -0.02 -0.02 0.02 0.04 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 -0.02 -0.03 0.04 0.01 0.01 -0.02 -0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.02 0.04 -0.03 0.01 0.02 -0.01 6 1 -0.02 -0.04 0.03 -0.21 -0.39 0.34 -0.09 -0.17 0.15 7 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.01 -0.02 -0.01 8 1 0.01 -0.02 -0.02 -0.28 0.49 0.44 -0.11 0.20 0.18 9 1 0.03 0.21 0.03 0.00 0.03 0.00 0.03 0.21 0.03 10 1 -0.03 0.17 -0.02 0.00 -0.01 0.00 0.03 -0.20 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.04 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.04 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.31 0.34 -0.50 -0.14 -0.15 0.22 0.28 0.30 -0.44 21 1 -0.32 0.31 0.50 -0.13 0.13 0.21 0.30 -0.29 -0.47 22 1 0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 926.124071677.431261829.08167 X 0.99933 0.00059 -0.03669 Y -0.00068 1.00000 -0.00261 Z 0.03669 0.00263 0.99932 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09352 0.05163 0.04735 Rotational constants (GHZ): 1.94870 1.07590 0.98669 1 imaginary frequencies ignored. Zero-point vibrational energy 470274.7 (Joules/Mol) 112.39835 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.18 212.10 212.57 285.02 286.65 (Kelvin) 315.42 331.90 497.72 659.95 751.03 770.83 807.63 997.91 1095.28 1131.41 1148.24 1179.40 1241.35 1268.90 1317.57 1365.38 1377.64 1400.09 1426.67 1430.95 1455.22 1483.98 1502.70 1504.80 1519.43 1577.38 1591.19 1638.68 1645.94 1678.85 1686.54 1712.78 1722.70 1738.81 1822.96 1838.24 1851.68 1855.72 1874.15 1881.07 1939.74 2014.74 2198.37 2346.84 2427.90 3815.25 3828.05 3847.52 3882.87 3936.63 3939.09 3942.13 3948.15 3963.01 3969.71 3975.59 3984.73 Zero-point correction= 0.179118 (Hartree/Particle) Thermal correction to Energy= 0.188723 Thermal correction to Enthalpy= 0.189667 Thermal correction to Gibbs Free Energy= 0.144164 Sum of electronic and zero-point Energies= 0.169046 Sum of electronic and thermal Energies= 0.178651 Sum of electronic and thermal Enthalpies= 0.179595 Sum of electronic and thermal Free Energies= 0.134092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.425 37.679 95.769 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.431 Vibrational 116.648 31.718 25.370 Vibration 1 0.595 1.979 4.953 Vibration 2 0.617 1.905 2.705 Vibration 3 0.617 1.905 2.701 Vibration 4 0.637 1.843 2.151 Vibration 5 0.637 1.841 2.140 Vibration 6 0.647 1.812 1.965 Vibration 7 0.652 1.794 1.874 Vibration 8 0.724 1.584 1.185 Vibration 9 0.817 1.342 0.770 Vibration 10 0.877 1.201 0.605 Vibration 11 0.891 1.171 0.574 Vibration 12 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.489000D-66 -66.310691 -152.686010 Total V=0 0.119611D+17 16.077773 37.020439 Vib (Bot) 0.109928D-79 -79.958891 -184.112150 Vib (Bot) 1 0.442853D+01 0.646259 1.488067 Vib (Bot) 2 0.137649D+01 0.138772 0.319534 Vib (Bot) 3 0.137330D+01 0.137767 0.317220 Vib (Bot) 4 0.100726D+01 0.003140 0.007230 Vib (Bot) 5 0.100113D+01 0.000489 0.001125 Vib (Bot) 6 0.902570D+00 -0.044519 -0.102509 Vib (Bot) 7 0.853554D+00 -0.068769 -0.158347 Vib (Bot) 8 0.534737D+00 -0.271860 -0.625980 Vib (Bot) 9 0.371214D+00 -0.430376 -0.990977 Vib (Bot) 10 0.308659D+00 -0.510521 -1.175518 Vib (Bot) 11 0.296907D+00 -0.527380 -1.214337 Vib (Bot) 12 0.276522D+00 -0.558271 -1.285465 Vib (V=0) 0.268889D+03 2.429573 5.594299 Vib (V=0) 1 0.495666D+01 0.695189 1.600733 Vib (V=0) 2 0.196448D+01 0.293249 0.675230 Vib (V=0) 3 0.196149D+01 0.292587 0.673706 Vib (V=0) 4 0.162453D+01 0.210727 0.485218 Vib (V=0) 5 0.161904D+01 0.209258 0.481834 Vib (V=0) 6 0.153181D+01 0.185205 0.426450 Vib (V=0) 7 0.148922D+01 0.172959 0.398252 Vib (V=0) 8 0.123208D+01 0.090640 0.208705 Vib (V=0) 9 0.112274D+01 0.050278 0.115768 Vib (V=0) 10 0.108760D+01 0.036468 0.083971 Vib (V=0) 11 0.108151D+01 0.034030 0.078358 Vib (V=0) 12 0.107137D+01 0.029940 0.068939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.603420D+06 5.780620 13.310369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006242 -0.000019210 0.000030700 2 6 -0.013795564 0.006309132 0.015411648 3 6 -0.012576861 -0.006440142 0.014101360 4 6 -0.000032780 -0.000031806 -0.000027352 5 6 0.013811748 -0.006255496 -0.015438283 6 1 -0.000000313 -0.000012279 0.000002140 7 6 0.012641900 0.006430355 -0.014064453 8 1 -0.000002399 0.000010803 0.000005451 9 1 -0.000000080 0.000014234 0.000002250 10 1 -0.000000199 -0.000004915 -0.000004650 11 6 -0.000004159 -0.000024838 0.000005520 12 1 0.000000111 -0.000000776 0.000002490 13 1 0.000003770 -0.000002386 -0.000002318 14 6 -0.000008571 0.000023975 -0.000004282 15 1 -0.000001771 0.000000008 0.000002715 16 1 0.000004985 0.000002888 0.000000831 17 8 -0.000023519 -0.000013286 -0.000005220 18 8 -0.000021248 0.000016062 -0.000012027 19 6 0.000006301 -0.000000121 0.000009290 20 1 -0.000007174 0.000000827 -0.000007092 21 1 -0.000001520 -0.000002999 -0.000000641 22 1 0.000002434 -0.000000742 -0.000005793 23 1 -0.000001333 0.000000712 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.015438283 RMS 0.005012106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020948754 RMS 0.002323193 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 --- 0.00101 0.00351 0.00510 0.00976 0.01060 Eigenvalues --- 0.01080 0.01692 0.01770 0.01901 0.01957 Eigenvalues --- 0.02382 0.02405 0.02584 0.02865 0.02912 Eigenvalues --- 0.03127 0.03160 0.03537 0.03887 0.04054 Eigenvalues --- 0.04790 0.04813 0.05679 0.06486 0.06704 Eigenvalues --- 0.06711 0.07072 0.07188 0.07824 0.08544 Eigenvalues --- 0.08896 0.09348 0.10157 0.10403 0.10551 Eigenvalues --- 0.11122 0.14310 0.20336 0.23834 0.24340 Eigenvalues --- 0.24668 0.25114 0.25189 0.25196 0.26351 Eigenvalues --- 0.26528 0.26835 0.26947 0.27047 0.27650 Eigenvalues --- 0.28224 0.31147 0.32482 0.32731 0.34486 Eigenvalues --- 0.36874 0.37607 0.42090 0.55170 0.55394 Eigenvalues --- 0.615191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 78.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029035 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58110 0.00038 0.00000 0.00007 0.00007 2.58116 R2 2.71193 0.00078 0.00000 0.00000 0.00000 2.71192 R3 2.05251 0.00000 0.00000 -0.00002 -0.00002 2.05249 R4 4.15740 0.02095 0.00000 0.00000 0.00000 4.15740 R5 2.06035 0.00000 0.00000 -0.00003 -0.00003 2.06032 R6 2.85158 0.00028 0.00000 0.00002 0.00002 2.85159 R7 2.57857 0.00034 0.00000 -0.00009 -0.00009 2.57848 R8 4.23609 0.01973 0.00000 0.00000 0.00000 4.23609 R9 2.05927 -0.00001 0.00000 -0.00004 -0.00004 2.05923 R10 2.84956 0.00031 0.00000 0.00001 0.00001 2.84957 R11 2.05306 -0.00001 0.00000 -0.00002 -0.00002 2.05304 R12 2.02470 -0.00001 0.00000 -0.00004 -0.00004 2.02466 R13 2.59677 -0.00143 0.00000 0.00004 0.00004 2.59680 R14 2.66894 0.00000 0.00000 -0.00008 -0.00008 2.66886 R15 2.02267 -0.00001 0.00000 -0.00003 -0.00003 2.02264 R16 2.66467 0.00001 0.00000 -0.00010 -0.00010 2.66457 R17 2.09015 0.00000 0.00000 -0.00001 -0.00001 2.09014 R18 2.10152 0.00000 0.00000 -0.00003 -0.00003 2.10149 R19 2.91335 0.00076 0.00000 0.00009 0.00009 2.91344 R20 2.08985 0.00000 0.00000 -0.00003 -0.00003 2.08982 R21 2.10148 0.00000 0.00000 -0.00001 -0.00001 2.10147 R22 2.74759 -0.00007 0.00000 0.00002 0.00002 2.74761 R23 2.74920 -0.00007 0.00000 0.00002 0.00002 2.74922 R24 2.07331 0.00000 0.00000 0.00002 0.00002 2.07333 R25 2.07439 0.00000 0.00000 -0.00002 -0.00002 2.07438 A1 2.06717 0.00033 0.00000 -0.00001 -0.00001 2.06715 A2 2.12323 -0.00016 0.00000 0.00001 0.00001 2.12324 A3 2.07377 -0.00010 0.00000 -0.00001 -0.00001 2.07376 A4 1.67172 0.00029 0.00000 0.00022 0.00022 1.67194 A5 2.10717 0.00028 0.00000 0.00007 0.00007 2.10724 A6 2.11622 -0.00059 0.00000 -0.00013 -0.00013 2.11608 A7 1.69791 -0.00057 0.00000 -0.00018 -0.00018 1.69772 A8 1.63469 0.00034 0.00000 0.00002 0.00002 1.63471 A9 2.01082 0.00028 0.00000 0.00004 0.00004 2.01087 A10 1.65320 0.00046 0.00000 0.00015 0.00015 1.65335 A11 2.10927 0.00029 0.00000 0.00001 0.00001 2.10927 A12 2.12119 -0.00065 0.00000 -0.00002 -0.00002 2.12117 A13 1.70809 -0.00078 0.00000 -0.00009 -0.00009 1.70801 A14 1.62083 0.00047 0.00000 0.00002 0.00002 1.62085 A15 2.01108 0.00031 0.00000 -0.00001 -0.00001 2.01107 A16 2.06927 0.00039 0.00000 0.00000 0.00000 2.06927 A17 2.07259 -0.00010 0.00000 0.00000 0.00000 2.07259 A18 2.12310 -0.00021 0.00000 -0.00002 -0.00002 2.12308 A19 1.43922 0.00063 0.00000 0.00009 0.00009 1.43931 A20 1.88719 -0.00118 0.00000 0.00005 0.00005 1.88724 A21 1.75140 0.00045 0.00000 -0.00020 -0.00020 1.75120 A22 2.34412 -0.00003 0.00000 -0.00013 -0.00013 2.34399 A23 1.95065 -0.00012 0.00000 0.00014 0.00014 1.95079 A24 1.91483 0.00023 0.00000 0.00001 0.00001 1.91484 A25 1.87847 -0.00090 0.00000 -0.00007 -0.00007 1.87840 A26 1.41453 0.00049 0.00000 -0.00013 -0.00013 1.41440 A27 1.75081 0.00038 0.00000 0.00021 0.00021 1.75102 A28 2.35220 -0.00005 0.00000 -0.00008 -0.00008 2.35212 A29 1.91763 0.00019 0.00000 0.00000 0.00000 1.91763 A30 1.95427 -0.00009 0.00000 0.00010 0.00010 1.95437 A31 1.93983 -0.00015 0.00000 0.00001 0.00001 1.93983 A32 1.87199 -0.00007 0.00000 0.00000 0.00000 1.87199 A33 1.97866 0.00035 0.00000 -0.00002 -0.00002 1.97864 A34 1.83644 0.00005 0.00000 0.00000 0.00000 1.83644 A35 1.92565 0.00022 0.00000 -0.00001 -0.00001 1.92564 A36 1.90466 -0.00044 0.00000 0.00002 0.00002 1.90468 A37 1.97833 0.00033 0.00000 -0.00004 -0.00004 1.97829 A38 1.94095 -0.00009 0.00000 0.00005 0.00005 1.94100 A39 1.87090 -0.00012 0.00000 -0.00006 -0.00006 1.87084 A40 1.92560 0.00016 0.00000 0.00000 0.00000 1.92560 A41 1.90471 -0.00037 0.00000 0.00002 0.00002 1.90472 A42 1.83674 0.00005 0.00000 0.00002 0.00002 1.83676 A43 1.86386 -0.00012 0.00000 0.00001 0.00001 1.86387 A44 1.86396 -0.00010 0.00000 0.00002 0.00002 1.86398 A45 1.85787 -0.00017 0.00000 -0.00003 -0.00003 1.85785 A46 1.88811 0.00014 0.00000 -0.00001 -0.00001 1.88810 A47 1.89651 -0.00007 0.00000 -0.00001 -0.00001 1.89650 A48 1.88828 0.00015 0.00000 -0.00003 -0.00003 1.88825 A49 1.89471 -0.00008 0.00000 0.00000 0.00000 1.89471 A50 2.03102 0.00000 0.00000 0.00006 0.00006 2.03108 D1 -1.16397 -0.00076 0.00000 0.00010 0.00010 -1.16387 D2 -2.94475 -0.00033 0.00000 0.00017 0.00017 -2.94458 D3 0.54378 -0.00028 0.00000 0.00024 0.00024 0.54402 D4 1.76679 -0.00038 0.00000 0.00004 0.00004 1.76684 D5 -0.01399 0.00004 0.00000 0.00011 0.00011 -0.01388 D6 -2.80865 0.00009 0.00000 0.00018 0.00018 -2.80847 D7 -0.00660 0.00002 0.00000 0.00014 0.00014 -0.00647 D8 2.93444 0.00040 0.00000 0.00005 0.00005 2.93449 D9 -2.94344 -0.00033 0.00000 0.00019 0.00019 -2.94325 D10 -0.00240 0.00005 0.00000 0.00010 0.00010 -0.00230 D11 -2.93636 -0.00021 0.00000 -0.00057 -0.00057 -2.93693 D12 1.00332 -0.00023 0.00000 -0.00047 -0.00047 1.00284 D13 -1.00154 -0.00027 0.00000 -0.00041 -0.00041 -1.00194 D14 -0.80607 0.00002 0.00000 -0.00050 -0.00050 -0.80657 D15 3.13361 0.00000 0.00000 -0.00039 -0.00039 3.13321 D16 1.12875 -0.00004 0.00000 -0.00033 -0.00033 1.12842 D17 1.21864 0.00030 0.00000 -0.00047 -0.00047 1.21816 D18 -1.12487 0.00028 0.00000 -0.00037 -0.00037 -1.12524 D19 -3.12972 0.00024 0.00000 -0.00031 -0.00031 -3.13003 D20 -0.52205 0.00031 0.00000 -0.00052 -0.00052 -0.52257 D21 -2.70350 -0.00009 0.00000 -0.00054 -0.00054 -2.70404 D22 1.58075 -0.00004 0.00000 -0.00056 -0.00056 1.58019 D23 1.20631 0.00076 0.00000 -0.00027 -0.00027 1.20605 D24 -0.97513 0.00037 0.00000 -0.00029 -0.00029 -0.97542 D25 -2.97407 0.00042 0.00000 -0.00031 -0.00031 -2.97438 D26 2.94848 0.00034 0.00000 -0.00046 -0.00046 2.94802 D27 0.76703 -0.00005 0.00000 -0.00048 -0.00048 0.76655 D28 -1.23191 0.00000 0.00000 -0.00050 -0.00050 -1.23241 D29 1.15303 0.00099 0.00000 -0.00011 -0.00011 1.15292 D30 -1.78195 0.00058 0.00000 -0.00002 -0.00002 -1.78197 D31 2.93469 0.00041 0.00000 -0.00011 -0.00011 2.93457 D32 -0.00029 0.00000 0.00000 -0.00003 -0.00003 -0.00031 D33 -0.52755 0.00025 0.00000 -0.00022 -0.00022 -0.52777 D34 2.82066 -0.00016 0.00000 -0.00013 -0.00013 2.82053 D35 -1.01370 0.00024 0.00000 -0.00032 -0.00032 -1.01402 D36 2.92604 0.00023 0.00000 -0.00019 -0.00019 2.92585 D37 0.99094 0.00029 0.00000 -0.00026 -0.00026 0.99068 D38 3.13906 -0.00001 0.00000 -0.00034 -0.00034 3.13872 D39 0.79562 -0.00002 0.00000 -0.00021 -0.00021 0.79541 D40 -1.13948 0.00005 0.00000 -0.00028 -0.00028 -1.13976 D41 1.11522 -0.00031 0.00000 -0.00032 -0.00032 1.11489 D42 -1.22822 -0.00031 0.00000 -0.00019 -0.00019 -1.22841 D43 3.11986 -0.00025 0.00000 -0.00026 -0.00026 3.11960 D44 2.67981 0.00019 0.00000 -0.00011 -0.00011 2.67970 D45 -1.60475 0.00013 0.00000 -0.00011 -0.00011 -1.60486 D46 0.49894 -0.00025 0.00000 -0.00009 -0.00009 0.49885 D47 0.98125 -0.00056 0.00000 -0.00030 -0.00030 0.98095 D48 2.97987 -0.00062 0.00000 -0.00030 -0.00030 2.97957 D49 -1.19962 -0.00100 0.00000 -0.00028 -0.00028 -1.19990 D50 -0.76553 0.00004 0.00000 -0.00021 -0.00021 -0.76574 D51 1.23309 -0.00001 0.00000 -0.00021 -0.00021 1.23288 D52 -2.94640 -0.00040 0.00000 -0.00019 -0.00019 -2.94660 D53 0.00628 -0.00002 0.00000 0.00043 0.00043 0.00671 D54 1.66238 -0.00025 0.00000 0.00014 0.00014 1.66252 D55 -1.88457 -0.00010 0.00000 0.00022 0.00022 -1.88435 D56 -1.69152 0.00027 0.00000 0.00030 0.00030 -1.69122 D57 -0.03542 0.00004 0.00000 0.00001 0.00001 -0.03540 D58 2.70081 0.00019 0.00000 0.00009 0.00009 2.70091 D59 1.90076 0.00004 0.00000 0.00023 0.00023 1.90099 D60 -2.72632 -0.00019 0.00000 -0.00006 -0.00006 -2.72638 D61 0.00991 -0.00004 0.00000 0.00002 0.00002 0.00993 D62 1.90997 -0.00084 0.00000 0.00002 0.00002 1.90999 D63 -2.87318 0.00001 0.00000 0.00007 0.00007 -2.87312 D64 -0.07386 0.00018 0.00000 0.00006 0.00006 -0.07381 D65 -1.91660 0.00065 0.00000 -0.00010 -0.00010 -1.91671 D66 0.05817 -0.00011 0.00000 -0.00008 -0.00008 0.05809 D67 2.89310 -0.00001 0.00000 -0.00006 -0.00006 2.89303 D68 0.01254 -0.00003 0.00000 0.00044 0.00044 0.01297 D69 2.20223 0.00022 0.00000 0.00048 0.00048 2.20271 D70 -2.07100 0.00016 0.00000 0.00052 0.00052 -2.07048 D71 -2.17595 -0.00027 0.00000 0.00045 0.00045 -2.17551 D72 0.01374 -0.00002 0.00000 0.00050 0.00050 0.01423 D73 2.02369 -0.00007 0.00000 0.00053 0.00053 2.02423 D74 2.09763 -0.00020 0.00000 0.00044 0.00044 2.09807 D75 -1.99586 0.00005 0.00000 0.00049 0.00049 -1.99537 D76 0.01410 -0.00001 0.00000 0.00053 0.00053 0.01462 D77 0.10675 -0.00027 0.00000 -0.00011 -0.00011 0.10664 D78 2.13265 -0.00010 0.00000 -0.00016 -0.00016 2.13249 D79 -1.93080 -0.00005 0.00000 -0.00009 -0.00009 -1.93089 D80 -0.10101 0.00024 0.00000 0.00012 0.00012 -0.10089 D81 -2.12680 0.00008 0.00000 0.00016 0.00016 -2.12665 D82 1.93773 0.00003 0.00000 0.00010 0.00010 1.93783 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.455734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3659 -DE/DX = 0.0004 ! ! R2 R(1,4) 1.4351 -DE/DX = 0.0008 ! ! R3 R(1,21) 1.0861 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2 -DE/DX = 0.0209 ! ! R5 R(2,10) 1.0903 -DE/DX = 0.0 ! ! R6 R(2,14) 1.509 -DE/DX = 0.0003 ! ! R7 R(3,4) 1.3645 -DE/DX = 0.0003 ! ! R8 R(3,7) 2.2416 -DE/DX = 0.0197 ! ! R9 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5079 -DE/DX = 0.0003 ! ! R11 R(4,20) 1.0864 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0714 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3741 -DE/DX = -0.0014 ! ! R14 R(5,17) 1.4123 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0703 -DE/DX = 0.0 ! ! R16 R(7,18) 1.4101 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1061 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1121 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5417 -DE/DX = 0.0008 ! ! R20 R(14,15) 1.1059 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1121 -DE/DX = 0.0 ! ! R22 R(17,19) 1.454 -DE/DX = -0.0001 ! ! R23 R(18,19) 1.4548 -DE/DX = -0.0001 ! ! R24 R(19,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4399 -DE/DX = 0.0003 ! ! A2 A(2,1,21) 121.652 -DE/DX = -0.0002 ! ! A3 A(4,1,21) 118.8184 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 95.7827 -DE/DX = 0.0003 ! ! A5 A(1,2,10) 120.732 -DE/DX = 0.0003 ! ! A6 A(1,2,14) 121.2502 -DE/DX = -0.0006 ! ! A7 A(5,2,10) 97.283 -DE/DX = -0.0006 ! ! A8 A(5,2,14) 93.6609 -DE/DX = 0.0003 ! ! A9 A(10,2,14) 115.2116 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 94.7215 -DE/DX = 0.0005 ! ! A11 A(4,3,9) 120.852 -DE/DX = 0.0003 ! ! A12 A(4,3,11) 121.5353 -DE/DX = -0.0006 ! ! A13 A(7,3,9) 97.8666 -DE/DX = -0.0008 ! ! A14 A(7,3,11) 92.8666 -DE/DX = 0.0005 ! ! A15 A(9,3,11) 115.2266 -DE/DX = 0.0003 ! ! A16 A(1,4,3) 118.5602 -DE/DX = 0.0004 ! ! A17 A(1,4,20) 118.7504 -DE/DX = -0.0001 ! ! A18 A(3,4,20) 121.6447 -DE/DX = -0.0002 ! ! A19 A(2,5,6) 82.4613 -DE/DX = 0.0006 ! ! A20 A(2,5,7) 108.1279 -DE/DX = -0.0012 ! ! A21 A(2,5,17) 100.3478 -DE/DX = 0.0005 ! ! A22 A(6,5,7) 134.3081 -DE/DX = 0.0 ! ! A23 A(6,5,17) 111.7643 -DE/DX = -0.0001 ! ! A24 A(7,5,17) 109.7119 -DE/DX = 0.0002 ! ! A25 A(3,7,5) 107.6283 -DE/DX = -0.0009 ! ! A26 A(3,7,8) 81.0464 -DE/DX = 0.0005 ! ! A27 A(3,7,18) 100.3141 -DE/DX = 0.0004 ! ! A28 A(5,7,8) 134.7712 -DE/DX = -0.0001 ! ! A29 A(5,7,18) 109.8724 -DE/DX = 0.0002 ! ! A30 A(8,7,18) 111.9712 -DE/DX = -0.0001 ! ! A31 A(3,11,12) 111.1439 -DE/DX = -0.0002 ! ! A32 A(3,11,13) 107.2571 -DE/DX = -0.0001 ! ! A33 A(3,11,14) 113.3687 -DE/DX = 0.0003 ! ! A34 A(12,11,13) 105.2203 -DE/DX = 0.0001 ! ! A35 A(12,11,14) 110.3314 -DE/DX = 0.0002 ! ! A36 A(13,11,14) 109.1289 -DE/DX = -0.0004 ! ! A37 A(2,14,11) 113.3498 -DE/DX = 0.0003 ! ! A38 A(2,14,15) 111.2081 -DE/DX = -0.0001 ! ! A39 A(2,14,16) 107.1946 -DE/DX = -0.0001 ! ! A40 A(11,14,15) 110.3288 -DE/DX = 0.0002 ! ! A41 A(11,14,16) 109.1316 -DE/DX = -0.0004 ! ! A42 A(15,14,16) 105.2374 -DE/DX = 0.0001 ! ! A43 A(5,17,19) 106.7912 -DE/DX = -0.0001 ! ! A44 A(7,18,19) 106.7969 -DE/DX = -0.0001 ! ! A45 A(17,19,18) 106.4483 -DE/DX = -0.0002 ! ! A46 A(17,19,22) 108.1807 -DE/DX = 0.0001 ! ! A47 A(17,19,23) 108.6619 -DE/DX = -0.0001 ! ! A48 A(18,19,22) 108.1905 -DE/DX = 0.0002 ! ! A49 A(18,19,23) 108.5587 -DE/DX = -0.0001 ! ! A50 A(22,19,23) 116.3687 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.6906 -DE/DX = -0.0008 ! ! D2 D(4,1,2,10) -168.7217 -DE/DX = -0.0003 ! ! D3 D(4,1,2,14) 31.1561 -DE/DX = -0.0003 ! ! D4 D(21,1,2,5) 101.2298 -DE/DX = -0.0004 ! ! D5 D(21,1,2,10) -0.8013 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -160.9235 -DE/DX = 0.0001 ! ! D7 D(2,1,4,3) -0.3783 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 168.1311 -DE/DX = 0.0004 ! ! D9 D(21,1,4,3) -168.6469 -DE/DX = -0.0003 ! ! D10 D(21,1,4,20) -0.1375 -DE/DX = 0.0001 ! ! D11 D(1,2,5,6) -168.241 -DE/DX = -0.0002 ! ! D12 D(1,2,5,7) 57.4858 -DE/DX = -0.0002 ! ! D13 D(1,2,5,17) -57.3837 -DE/DX = -0.0003 ! ! D14 D(10,2,5,6) -46.1844 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 179.5424 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 64.6729 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 69.8227 -DE/DX = 0.0003 ! ! D18 D(14,2,5,7) -64.4505 -DE/DX = 0.0003 ! ! D19 D(14,2,5,17) -179.32 -DE/DX = 0.0002 ! ! D20 D(1,2,14,11) -29.9115 -DE/DX = 0.0003 ! ! D21 D(1,2,14,15) -154.8992 -DE/DX = -0.0001 ! ! D22 D(1,2,14,16) 90.5702 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.1167 -DE/DX = 0.0008 ! ! D24 D(5,2,14,15) -55.871 -DE/DX = 0.0004 ! ! D25 D(5,2,14,16) -170.4016 -DE/DX = 0.0004 ! ! D26 D(10,2,14,11) 168.9353 -DE/DX = 0.0003 ! ! D27 D(10,2,14,15) 43.9475 -DE/DX = -0.0001 ! ! D28 D(10,2,14,16) -70.583 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0635 -DE/DX = 0.001 ! ! D30 D(7,3,4,20) -102.0982 -DE/DX = 0.0006 ! ! D31 D(9,3,4,1) 168.1452 -DE/DX = 0.0004 ! ! D32 D(9,3,4,20) -0.0165 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -30.2264 -DE/DX = 0.0002 ! ! D34 D(11,3,4,20) 161.612 -DE/DX = -0.0002 ! ! D35 D(4,3,7,5) -58.0809 -DE/DX = 0.0002 ! ! D36 D(4,3,7,8) 167.6499 -DE/DX = 0.0002 ! ! D37 D(4,3,7,18) 56.7765 -DE/DX = 0.0003 ! ! D38 D(9,3,7,5) 179.855 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 45.5858 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -65.2876 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 63.8973 -DE/DX = -0.0003 ! ! D42 D(11,3,7,8) -70.3719 -DE/DX = -0.0003 ! ! D43 D(11,3,7,18) 178.7547 -DE/DX = -0.0003 ! ! D44 D(4,3,11,12) 153.542 -DE/DX = 0.0002 ! ! D45 D(4,3,11,13) -91.9455 -DE/DX = 0.0001 ! ! D46 D(4,3,11,14) 28.5873 -DE/DX = -0.0003 ! ! D47 D(7,3,11,12) 56.2213 -DE/DX = -0.0006 ! ! D48 D(7,3,11,13) 170.7338 -DE/DX = -0.0006 ! ! D49 D(7,3,11,14) -68.7334 -DE/DX = -0.001 ! ! D50 D(9,3,11,12) -43.8618 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 70.6507 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -168.8165 -DE/DX = -0.0004 ! ! D53 D(2,5,7,3) 0.3596 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 95.2475 -DE/DX = -0.0002 ! ! D55 D(2,5,7,18) -107.9781 -DE/DX = -0.0001 ! ! D56 D(6,5,7,3) -96.9172 -DE/DX = 0.0003 ! ! D57 D(6,5,7,8) -2.0293 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 154.7451 -DE/DX = 0.0002 ! ! D59 D(17,5,7,3) 108.9057 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -156.2064 -DE/DX = -0.0002 ! ! D61 D(17,5,7,18) 0.568 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 109.4331 -DE/DX = -0.0008 ! ! D63 D(6,5,17,19) -164.6212 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -4.2321 -DE/DX = 0.0002 ! ! D65 D(3,7,18,19) -109.8134 -DE/DX = 0.0007 ! ! D66 D(5,7,18,19) 3.3331 -DE/DX = -0.0001 ! ! D67 D(8,7,18,19) 165.7622 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.7182 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 126.1783 -DE/DX = 0.0002 ! ! D70 D(3,11,14,16) -118.6596 -DE/DX = 0.0002 ! ! D71 D(12,11,14,2) -124.673 -DE/DX = -0.0003 ! ! D72 D(12,11,14,15) 0.787 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.9491 -DE/DX = -0.0001 ! ! D74 D(13,11,14,2) 120.1854 -DE/DX = -0.0002 ! ! D75 D(13,11,14,15) -114.3545 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.8076 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 6.1163 -DE/DX = -0.0003 ! ! D78 D(5,17,19,22) 122.1919 -DE/DX = -0.0001 ! ! D79 D(5,17,19,23) -110.6265 -DE/DX = -0.0001 ! ! D80 D(7,18,19,17) -5.7876 -DE/DX = 0.0002 ! ! D81 D(7,18,19,22) -121.8567 -DE/DX = 0.0001 ! ! D82 D(7,18,19,23) 111.024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C9H12O2|JJR115|22-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EN DO frozen transition state opt to min PM6 jjr115||0,1|C,-0.5158931444, 0.6940671429,1.2327020035|C,-1.1468932734,1.3447793106,0.2109481798|C, -1.1329855087,-1.39310555,0.2047574814|C,-0.5057671548,-0.7409721842,1 .2261441546|C,0.255978506,0.7058120612,-1.3586606207|H,-0.2624425931,1 .4506636184,-1.9282092641|C,0.2831747629,-0.66797895,-1.3743671286|H,- 0.2209924653,-1.4255373739,-1.9378997804|H,-0.9901235419,-2.4627661192 ,0.0534130204|H,-1.0253273295,2.4197973258,0.0757030042|C,-2.332056818 9,-0.8000542113,-0.4911936449|H,-2.4190328013,-1.177323798,-1.52728052 28|H,-3.2375361175,-1.1762636234,0.0334797302|C,-2.3453552242,0.741525 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