Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2980. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.31269 0.41796 0. C -1.78646 0.41796 0. C -2.65697 2.82609 0. C -3.83043 1.8502 0.00078 H -3.68602 -0.12973 0.90259 H -4.46654 2.03201 0.90428 C -1.28796 1.14986 -1.24306 H -0.16824 1.14289 -1.25645 C -1.80633 2.58187 -1.24345 H -0.95057 3.30399 -1.25811 H -3.03805 3.88034 0.00003 H -1.40538 -0.63629 0. C -1.80504 2.58234 1.24265 H -0.94864 3.30376 1.2555 H -2.419 2.7731 2.15952 C -1.28784 1.1499 1.24298 H -0.16813 1.14195 1.25689 H -1.63917 0.61106 2.15961 O -1.73555 0.46098 -2.41354 O -2.59206 2.82364 -2.41352 C -3.20338 1.02993 -2.1098 H -2.84671 1.53433 -2.98345 H -4.27338 1.02994 -2.1098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,19) 1.43 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.6033 estimate D2E/DX2 ! ! R23 R(20,21) 1.9192 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,19) 109.4757 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A23 A(8,7,19) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,19) 110.2569 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4711 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2551 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 87.7383 estimate D2E/DX2 ! ! A44 A(9,20,21) 83.5417 estimate D2E/DX2 ! ! A45 A(19,21,20) 90.5765 estimate D2E/DX2 ! ! A46 A(19,21,22) 72.9874 estimate D2E/DX2 ! ! A47 A(19,21,23) 156.2806 estimate D2E/DX2 ! ! A48 A(20,21,22) 47.4709 estimate D2E/DX2 ! ! A49 A(20,21,23) 108.573 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -61.7407 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 58.7478 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -179.3038 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 61.6739 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -58.8166 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.5642 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 120.8021 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -118.4465 estimate D2E/DX2 ! ! D61 D(19,7,9,20) 0.0584 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 73.3452 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -167.8416 estimate D2E/DX2 ! ! D64 D(9,7,19,21) -47.6433 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -82.6766 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 38.3083 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 158.5086 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 65.1433 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 109.9073 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -150.2935 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -65.8254 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -131.8543 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 128.4182 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 -3.312693 0.417957 0.000000 2 6 0 -1.786460 0.417957 0.000000 3 6 0 -2.656966 2.826088 0.000000 4 6 0 -3.830431 1.850199 0.000781 5 1 0 -3.686017 -0.129727 0.902587 6 1 0 -4.466542 2.032008 0.904278 7 6 0 -1.287963 1.149862 -1.243064 8 1 0 -0.168243 1.142892 -1.256450 9 6 0 -1.806327 2.581875 -1.243446 10 1 0 -0.950569 3.303988 -1.258114 11 1 0 -3.038054 3.880343 0.000032 12 1 0 -1.405384 -0.636294 0.000002 13 6 0 -1.805035 2.582344 1.242648 14 1 0 -0.948642 3.303757 1.255504 15 1 0 -2.418997 2.773104 2.159518 16 6 0 -1.287844 1.149902 1.242975 17 1 0 -0.168134 1.141951 1.256890 18 1 0 -1.639167 0.611064 2.159612 19 8 0 -1.735546 0.460983 -2.413541 20 8 0 -2.592065 2.823642 -2.413517 21 6 0 -3.203381 1.029928 -2.109800 22 1 0 -2.846708 1.534326 -2.983451 23 1 0 -4.273381 1.029941 -2.109800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256618 3.936056 4.319228 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.935944 3.257413 2.173253 3.462936 4.893026 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 O 2.883474 2.414461 3.502558 3.485314 3.892298 20 O 3.483058 3.501626 2.414390 2.882703 4.573365 21 C 2.199480 2.614082 2.824184 2.349593 3.263773 22 H 3.219379 3.357288 3.256629 3.158026 4.309850 23 H 2.397645 3.318215 3.207833 2.307288 3.280899 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 C 3.462920 1.522945 2.180404 0.000000 10 H 4.319252 2.180440 2.298341 1.119814 0.000000 11 H 2.504911 3.473274 4.160313 2.179314 2.504538 12 H 4.160317 2.179301 2.504934 3.473259 4.161194 13 C 2.738792 2.915156 3.316112 2.486094 2.739469 14 H 3.757170 3.316209 3.404155 2.738884 2.513619 15 H 2.513422 3.935952 4.403671 3.462961 3.757436 16 C 3.316165 2.486039 2.738737 2.915761 3.318025 17 H 4.403731 2.739316 2.513340 3.317942 3.407617 18 H 3.404261 3.462925 3.757118 3.936095 4.405322 19 O 4.575410 1.430000 2.064049 2.423286 3.167629 20 O 3.892058 2.423258 3.168381 1.430000 2.064024 21 C 3.418246 2.105811 3.154841 2.260722 3.312382 22 H 4.240989 2.367793 3.210907 2.281966 3.115097 23 H 3.182155 3.111001 4.194415 3.040628 4.115548 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 4.383364 2.671743 4.227614 4.707703 5.169707 20 O 2.672216 4.382287 3.747690 4.048834 4.576587 21 C 3.550153 3.234246 3.950224 4.645364 4.677712 22 H 3.800208 3.961060 4.476979 4.970139 5.307319 23 H 3.755291 3.931031 4.443151 5.248751 4.970355 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.747686 4.048772 4.576630 0.000000 20 O 4.227568 4.709077 5.168851 2.513122 0.000000 21 C 3.863259 4.534299 4.566189 1.603276 1.919209 22 H 4.521119 5.030826 5.362990 1.646676 1.432482 23 H 4.490982 5.310385 5.034125 2.618506 2.477182 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 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 0.397955 -0.815760 1.414672 2 6 0 0.585719 -1.281056 -0.026727 3 6 0 0.645015 1.276793 0.077041 4 6 0 0.433995 0.705506 1.476499 5 1 0 1.207743 -1.249098 2.055340 6 1 0 1.262758 1.046710 2.147863 7 6 0 -0.533011 -0.700784 -0.887611 8 1 0 -0.408993 -1.048401 -1.944863 9 6 0 -0.498216 0.820488 -0.825285 10 1 0 -0.357564 1.247444 -1.850912 11 1 0 0.671007 2.396589 0.122465 12 1 0 0.559759 -2.400845 -0.072136 13 6 0 1.963197 0.749548 -0.483118 14 1 0 2.131127 1.174857 -1.505333 15 1 0 2.808543 1.092139 0.166506 16 6 0 1.928173 -0.771773 -0.544216 17 1 0 2.079151 -1.121101 -1.597394 18 1 0 2.755188 -1.203799 0.074976 19 8 0 -1.794439 -1.186697 -0.421148 20 8 0 -1.736540 1.323600 -0.317021 21 6 0 -1.635004 -0.206262 0.837352 22 1 0 -2.421185 0.190120 0.229321 23 1 0 -1.766639 0.119957 1.847874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8994299 1.2916209 1.1641739 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.752026878893 -1.541562596633 2.673342757706 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 1.106847575465 -2.420844308770 -0.050507202713 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 1.218901801964 2.412789817789 0.145587271071 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 0.820131976349 1.333212731642 2.790178581719 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 H5 Shell 5 S 6 bf 17 - 17 2.282302791022 -2.360452515123 3.884029016008 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 H6 Shell 6 S 6 bf 18 - 18 2.386267453860 1.977995308814 4.058872883875 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 19 - 22 -1.007245428378 -1.324289208018 -1.677341136990 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 23 - 23 -0.772884296165 -1.981190134749 -3.675258468628 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 C9 Shell 9 SP 6 bf 24 - 27 -0.941491528892 1.550497564424 -1.559562692381 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 H10 Shell 10 S 6 bf 28 - 28 -0.675698368870 2.357326779935 -3.497716227818 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 H11 Shell 11 S 6 bf 29 - 29 1.268020316340 4.528897334516 0.231424891152 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 H12 Shell 12 S 6 bf 30 - 30 1.057790401486 -4.536939551064 -0.136316783261 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 C13 Shell 13 SP 6 bf 31 - 34 3.709905236172 1.416439685294 -0.912961466407 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 H14 Shell 14 S 6 bf 35 - 35 4.027247080932 2.220158519927 -2.844666586700 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 H15 Shell 15 S 6 bf 36 - 36 5.307377158673 2.063842768317 0.314649981991 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 C16 Shell 16 SP 6 bf 37 - 40 3.643719726252 -1.458440092052 -1.028419001919 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 H17 Shell 17 S 6 bf 41 - 41 3.929025709524 -2.118573280420 -3.018636622060 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 H18 Shell 18 S 6 bf 42 - 42 5.206550511593 -2.274849663571 0.141684504949 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 O19 Shell 19 SP 6 bf 43 - 46 -3.390998943545 -2.242531937459 -0.795853773694 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 O20 Shell 20 SP 6 bf 47 - 50 -3.281585030967 2.501240585573 -0.599083310169 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 C21 Shell 21 SP 6 bf 51 - 54 -3.089710666834 -0.389777793327 1.582366418515 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 H22 Shell 22 S 6 bf 55 - 55 -4.575376406019 0.359274292640 0.433353592637 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 -3.338463982225 0.226686153766 3.491975317156 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 392.0603363649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277608662146 A.U. after 21 cycles NFock= 20 Conv=0.80D-08 -V/T= 1.0075 ********************************************************************** 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 -- -1.17613 -1.09950 -1.03400 -0.95498 -0.93795 Alpha occ. eigenvalues -- -0.92896 -0.85833 -0.77221 -0.76331 -0.74414 Alpha occ. eigenvalues -- -0.65671 -0.64033 -0.62343 -0.60889 -0.58318 Alpha occ. eigenvalues -- -0.54509 -0.52435 -0.50810 -0.49956 -0.48761 Alpha occ. eigenvalues -- -0.47720 -0.47323 -0.45530 -0.44508 -0.42580 Alpha occ. eigenvalues -- -0.41777 -0.39578 -0.36850 -0.34594 -0.29645 Alpha virt. eigenvalues -- -0.02340 -0.02090 0.02750 0.09604 0.12088 Alpha virt. eigenvalues -- 0.12636 0.12950 0.13614 0.14139 0.14605 Alpha virt. eigenvalues -- 0.15397 0.15738 0.16689 0.18206 0.18759 Alpha virt. eigenvalues -- 0.18978 0.19333 0.20238 0.20529 0.20572 Alpha virt. eigenvalues -- 0.20849 0.21364 0.21637 0.21818 0.22006 Alpha virt. eigenvalues -- 0.22127 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17613 -1.09950 -1.03400 -0.95498 -0.93795 1 1 C 1S 0.17577 -0.15831 -0.08164 0.18785 0.39215 2 1PX -0.00285 -0.05553 -0.02072 0.01574 0.03549 3 1PY 0.03609 -0.03487 0.03718 -0.08019 0.10062 4 1PZ -0.09006 0.05583 0.04702 -0.08892 0.00671 5 2 C 1S 0.27829 -0.22333 -0.21643 0.40826 0.02677 6 1PX -0.04805 -0.09808 0.00369 -0.00534 0.03548 7 1PY 0.08504 -0.06720 0.00885 -0.02737 0.00690 8 1PZ -0.01675 -0.00274 0.01771 -0.00495 0.20275 9 3 C 1S 0.24101 -0.27100 0.14911 -0.39155 0.02925 10 1PX -0.03453 -0.06297 -0.09310 -0.09537 0.03273 11 1PY -0.08234 0.06733 0.01916 -0.02966 -0.02289 12 1PZ -0.02085 0.01219 -0.02630 0.01862 0.18584 13 4 C 1S 0.16018 -0.17142 0.04110 -0.12118 0.37519 14 1PX -0.00100 -0.04762 -0.02249 -0.04861 0.03022 15 1PY -0.03733 0.02320 0.03882 -0.10500 -0.10952 16 1PZ -0.08281 0.07081 -0.03422 0.07190 -0.00036 17 5 H 1S 0.05290 -0.07090 -0.03947 0.08242 0.17784 18 6 H 1S 0.04830 -0.07346 0.00758 -0.07034 0.16896 19 7 C 1S 0.38993 0.05768 -0.13894 0.17965 -0.32699 20 1PX -0.04843 -0.22686 0.03784 0.14737 -0.02720 21 1PY 0.04316 -0.04182 0.16757 -0.03976 -0.05238 22 1PZ 0.10612 0.03675 -0.04624 0.02064 0.11606 23 8 H 1S 0.12058 0.00087 -0.06204 0.08479 -0.19191 24 9 C 1S 0.32838 -0.05229 0.31952 -0.03638 -0.30118 25 1PX -0.01799 -0.15223 -0.14614 -0.13803 -0.02712 26 1PY -0.08385 -0.01941 0.11826 -0.07884 0.05716 27 1PZ 0.07453 -0.00415 0.08625 -0.01881 0.11055 28 10 H 1S 0.10173 -0.03513 0.11486 -0.03424 -0.17390 29 11 H 1S 0.07137 -0.08949 0.07476 -0.18768 0.00597 30 12 H 1S 0.08830 -0.06620 -0.10109 0.19268 0.00403 31 13 C 1S 0.17230 -0.31775 -0.03393 -0.35244 -0.06107 32 1PX -0.06543 0.06467 -0.02737 0.05466 0.00968 33 1PY -0.03277 0.05178 0.05485 -0.11144 0.01049 34 1PZ 0.01828 -0.02742 0.00270 -0.03253 0.07481 35 14 H 1S 0.06254 -0.11826 -0.00642 -0.15997 -0.06296 36 15 H 1S 0.05746 -0.12140 -0.01579 -0.16415 0.00330 37 16 C 1S 0.18010 -0.31211 -0.15645 0.11659 -0.06547 38 1PX -0.06928 0.05563 0.03357 -0.09825 0.01074 39 1PY 0.02947 -0.05687 0.02116 -0.16367 -0.01458 40 1PZ 0.02203 -0.03135 -0.01379 0.02716 0.07644 41 17 H 1S 0.06624 -0.11485 -0.06582 0.05877 -0.06680 42 18 H 1S 0.06046 -0.11987 -0.06665 0.05503 0.00251 43 19 O 1S 0.38272 0.53000 -0.40073 -0.32199 0.04413 44 1PX 0.14491 0.08492 -0.10988 0.04399 -0.10036 45 1PY 0.13097 0.11065 0.01155 -0.00952 0.02785 46 1PZ 0.02930 0.02936 0.02235 -0.01148 0.14189 47 20 O 1S 0.21189 0.17604 0.61883 0.21738 0.05115 48 1PX 0.08968 -0.00151 0.17239 0.00219 -0.09447 49 1PY -0.10935 -0.07198 -0.10504 -0.03866 -0.02874 50 1PZ -0.00017 0.00786 -0.03627 -0.00606 0.10547 51 21 C 1S 0.23762 0.16818 0.08272 0.02850 0.30916 52 1PX 0.03171 -0.05276 -0.02332 0.02744 -0.02821 53 1PY -0.00910 -0.03484 0.12262 0.04177 0.01919 54 1PZ -0.12186 -0.11987 0.01058 0.03034 0.04611 55 22 H 1S 0.15426 0.14579 0.10371 0.01636 0.15991 56 23 H 1S 0.07102 0.03211 0.05583 0.02813 0.18331 6 7 8 9 10 O O O O O Eigenvalues -- -0.92896 -0.85833 -0.77221 -0.76331 -0.74414 1 1 C 1S -0.16037 -0.18380 0.01923 -0.19537 0.34867 2 1PX 0.02592 -0.09895 -0.02576 -0.06277 0.04709 3 1PY -0.07283 -0.00448 0.07670 -0.15736 -0.18445 4 1PZ 0.01095 -0.00856 0.04398 -0.18038 -0.03409 5 2 C 1S -0.00375 -0.06991 -0.07559 0.34108 0.07723 6 1PX 0.18327 -0.03478 -0.20829 -0.09998 -0.08446 7 1PY -0.03501 0.04139 0.03868 -0.13129 -0.01123 8 1PZ -0.04585 -0.08975 -0.06256 -0.05288 0.26913 9 3 C 1S -0.18369 -0.04989 -0.13307 0.29297 -0.14522 10 1PX 0.13092 0.00331 0.22772 0.06777 0.07745 11 1PY 0.01694 -0.02944 -0.03777 0.12559 -0.02206 12 1PZ -0.04289 -0.07768 0.10352 -0.02589 -0.26841 13 4 C 1S -0.22825 -0.16205 0.11967 -0.20362 -0.33880 14 1PX 0.00813 -0.08174 0.05824 -0.02630 -0.05461 15 1PY 0.02725 0.02137 -0.02819 0.16463 -0.20083 16 1PZ 0.04982 -0.00735 0.06813 -0.14436 0.04394 17 5 H 1S -0.04287 -0.12268 -0.00501 -0.14660 0.21276 18 6 H 1S -0.07963 -0.10432 0.10254 -0.12945 -0.20167 19 7 C 1S -0.22621 0.08596 0.33102 -0.05501 -0.11173 20 1PX -0.03918 0.08028 -0.02649 0.14123 -0.01095 21 1PY -0.06579 0.12730 -0.13023 -0.22461 0.08636 22 1PZ -0.00357 0.00600 -0.07706 0.14223 0.08847 23 8 H 1S -0.08400 0.02091 0.20583 -0.05459 -0.11699 24 9 C 1S -0.21266 0.02711 -0.27990 -0.21293 0.14357 25 1PX -0.13206 0.10471 -0.11152 0.09910 -0.00018 26 1PY 0.07783 -0.16084 -0.18170 0.12168 0.04594 27 1PZ 0.00321 -0.02321 -0.01755 0.14903 -0.10204 28 10 H 1S -0.08440 -0.00035 -0.15808 -0.13789 0.13016 29 11 H 1S -0.06997 -0.04223 -0.07368 0.20202 -0.08346 30 12 H 1S 0.01643 -0.05341 -0.05216 0.22919 0.03588 31 13 C 1S 0.31256 0.06666 0.29485 0.02145 0.26109 32 1PX 0.10773 0.00607 0.10732 -0.12305 0.05884 33 1PY -0.12942 -0.01533 0.09618 0.18035 0.11857 34 1PZ -0.04247 -0.04830 0.01754 0.04470 -0.08191 35 14 H 1S 0.14227 0.05050 0.15125 0.01173 0.19525 36 15 H 1S 0.14870 0.01176 0.20366 -0.00067 0.13404 37 16 C 1S 0.44973 0.02545 -0.21270 -0.19527 -0.23657 38 1PX 0.07833 0.00970 0.01733 -0.17111 -0.01803 39 1PY 0.04868 0.04247 0.17980 -0.05951 0.14733 40 1PZ -0.01882 -0.05267 -0.02441 0.03223 0.07645 41 17 H 1S 0.20708 0.03179 -0.10914 -0.10996 -0.17915 42 18 H 1S 0.21606 -0.01219 -0.13468 -0.14118 -0.11951 43 19 O 1S 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O 1S 0.01254 -0.08650 -0.05542 0.08895 0.03945 48 1PX -0.05240 0.10928 -0.10797 -0.08859 -0.07828 49 1PY 0.00934 -0.03478 -0.22560 0.37905 0.01179 50 1PZ 0.11944 0.05948 0.04041 0.11068 -0.03374 51 21 C 1S -0.03854 -0.00333 -0.08498 0.03943 -0.03357 52 1PX -0.01804 -0.08175 -0.09956 0.06162 0.18185 53 1PY 0.12079 0.03145 0.23207 -0.09861 -0.03540 54 1PZ 0.08814 -0.24601 -0.04798 0.03399 0.03251 55 22 H 1S 0.00206 0.13811 0.14241 -0.08203 -0.09234 56 23 H 1S 0.05919 -0.15880 -0.04476 0.03847 0.00876 26 27 28 29 30 O O O O O Eigenvalues -- -0.41777 -0.39578 -0.36850 -0.34594 -0.29645 1 1 C 1S -0.02866 -0.02025 0.01179 0.07501 -0.12615 2 1PX 0.08811 0.07758 -0.04275 -0.34568 0.36886 3 1PY 0.06838 0.00122 -0.05378 -0.30255 0.13015 4 1PZ 0.30189 0.10000 0.10919 0.14320 -0.11110 5 2 C 1S -0.01882 0.05498 0.00270 0.00483 -0.00201 6 1PX 0.07497 -0.24316 -0.08485 0.00306 -0.03925 7 1PY -0.06395 0.07665 0.01011 0.11600 -0.02118 8 1PZ -0.28739 -0.19067 -0.11319 -0.05111 -0.05983 9 3 C 1S 0.03622 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0.10482 -0.45086 -0.08400 36 15 H 1S 0.04917 -0.07907 0.08183 -0.47726 -0.11138 37 16 C 1S -0.06215 0.49993 0.16062 -0.10407 -0.07997 38 1PX -0.06361 0.19318 0.08697 -0.07165 -0.04929 39 1PY -0.03136 -0.22993 -0.01530 -0.08554 -0.01703 40 1PZ 0.00092 -0.06810 -0.03624 0.01716 0.00434 41 17 H 1S 0.02706 -0.43697 -0.14175 0.07582 0.05341 42 18 H 1S 0.07600 -0.46876 -0.13584 0.08620 0.07866 43 19 O 1S -0.00548 0.00513 -0.01030 -0.00202 -0.00392 44 1PX -0.01776 0.00385 0.04624 0.00659 0.00495 45 1PY 0.00730 0.01500 -0.02205 -0.00389 -0.00273 46 1PZ 0.00439 -0.01389 0.01811 0.00541 -0.00032 47 20 O 1S -0.00408 0.00735 -0.01851 0.00071 0.00362 48 1PX -0.01363 -0.01401 0.16162 0.04623 0.02249 49 1PY 0.00851 -0.01087 0.06481 0.00430 0.00273 50 1PZ 0.00821 0.00978 -0.05874 -0.02307 -0.00652 51 21 C 1S 0.01835 0.04807 -0.34779 -0.07060 -0.03994 52 1PX 0.02547 -0.05185 0.30997 0.05943 0.03359 53 1PY -0.00139 0.02223 -0.16699 -0.02833 -0.03848 54 1PZ 0.03117 -0.01265 0.07615 0.01555 0.00974 55 22 H 1S 0.01508 -0.09135 0.61422 0.12203 0.07247 56 23 H 1S -0.02955 -0.02811 0.20702 0.04278 0.01858 56 V Eigenvalues -- 0.22127 1 1 C 1S 0.11441 2 1PX 0.07759 3 1PY 0.08501 4 1PZ 0.10119 5 2 C 1S 0.09890 6 1PX -0.03754 7 1PY -0.14486 8 1PZ 0.00733 9 3 C 1S -0.36298 10 1PX 0.04027 11 1PY -0.40986 12 1PZ -0.01101 13 4 C 1S -0.11521 14 1PX -0.10319 15 1PY 0.11897 16 1PZ -0.14552 17 5 H 1S -0.13142 18 6 H 1S 0.17614 19 7 C 1S 0.03697 20 1PX -0.02005 21 1PY 0.04944 22 1PZ -0.02938 23 8 H 1S -0.02050 24 9 C 1S 0.05490 25 1PX 0.04032 26 1PY 0.13428 27 1PZ 0.02501 28 10 H 1S -0.06734 29 11 H 1S 0.59025 30 12 H 1S -0.17226 31 13 C 1S -0.06681 32 1PX -0.06011 33 1PY 0.09937 34 1PZ 0.03195 35 14 H 1S 0.04055 36 15 H 1S 0.02928 37 16 C 1S 0.14481 38 1PX 0.06817 39 1PY 0.03053 40 1PZ -0.03203 41 17 H 1S -0.10687 42 18 H 1S -0.09739 43 19 O 1S 0.00333 44 1PX -0.00628 45 1PY -0.00343 46 1PZ -0.00086 47 20 O 1S -0.00011 48 1PX -0.05951 49 1PY -0.03027 50 1PZ 0.00788 51 21 C 1S 0.07938 52 1PX -0.07333 53 1PY 0.02969 54 1PZ -0.02001 55 22 H 1S -0.14618 56 23 H 1S -0.04356 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.17952 2 1PX -0.02610 0.91537 3 1PY -0.06917 0.04377 1.02996 4 1PZ 0.06773 0.03687 -0.05139 0.98941 5 2 C 1S 0.22170 0.00370 -0.13290 -0.40624 1.09858 6 1PX -0.08946 0.15931 0.05881 0.07309 -0.00103 7 1PY 0.15017 0.01019 0.00570 -0.23057 -0.05024 8 1PZ 0.46140 -0.05198 -0.27186 -0.60189 -0.00512 9 3 C 1S -0.00814 0.02664 -0.00260 -0.00591 -0.03541 10 1PX 0.01445 -0.03596 0.00199 0.01082 -0.00776 11 1PY 0.01606 -0.02027 0.01868 0.02033 0.01768 12 1PZ -0.02204 0.07237 -0.01800 -0.01651 0.00419 13 4 C 1S 0.28248 -0.21205 0.41403 0.08602 -0.00581 14 1PX -0.23397 0.75188 0.10306 -0.24823 0.02212 15 1PY -0.40925 -0.16041 -0.74882 0.01980 0.00211 16 1PZ 0.05297 -0.26309 -0.08192 0.18011 -0.00231 17 5 H 1S 0.58468 0.42891 -0.36840 0.53843 -0.02280 18 6 H 1S -0.04207 0.09271 -0.00582 -0.02782 0.02863 19 7 C 1S 0.00454 -0.00352 -0.00237 0.00486 0.21240 20 1PX -0.00238 -0.00212 0.00075 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0.83062 21 1PY 0.98133 22 1PZ 1.04293 23 8 H 1S 0.86314 24 9 C 1S 1.10070 25 1PX 0.85053 26 1PY 0.94403 27 1PZ 1.02999 28 10 H 1S 0.87300 29 11 H 1S 0.85612 30 12 H 1S 0.85949 31 13 C 1S 1.09384 32 1PX 1.05656 33 1PY 1.00415 34 1PZ 1.13004 35 14 H 1S 0.85779 36 15 H 1S 0.86074 37 16 C 1S 1.09316 38 1PX 1.04281 39 1PY 1.01291 40 1PZ 1.12972 41 17 H 1S 0.85833 42 18 H 1S 0.86082 43 19 O 1S 1.91924 44 1PX 1.41014 45 1PY 1.59493 46 1PZ 1.38023 47 20 O 1S 1.92801 48 1PX 1.42114 49 1PY 1.51243 50 1PZ 1.65336 51 21 C 1S 1.16316 52 1PX 1.42540 53 1PY 0.59423 54 1PZ 0.86090 55 22 H 1S 0.74536 56 23 H 1S 0.75089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114258 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.133829 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126211 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859663 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861198 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.284588 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857792 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860743 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.278610 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858334 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860823 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.304537 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.514935 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.043690 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.745356 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.750889 Mulliken charges: 1 1 C -0.114258 2 C -0.133829 3 C -0.126211 4 C -0.198923 5 H 0.140337 6 H 0.138802 7 C 0.031379 8 H 0.136860 9 C 0.074753 10 H 0.126997 11 H 0.143881 12 H 0.140508 13 C -0.284588 14 H 0.142208 15 H 0.139257 16 C -0.278610 17 H 0.141666 18 H 0.139177 19 O -0.304537 20 O -0.514935 21 C -0.043690 22 H 0.254644 23 H 0.249111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026079 2 C 0.006680 3 C 0.017670 4 C -0.060120 7 C 0.168239 9 C 0.201750 13 C -0.003123 16 C 0.002233 19 O -0.304537 20 O -0.514935 21 C 0.460066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6240 Y= -1.1426 Z= 0.3156 Tot= 3.8130 N-N= 3.920603363649D+02 E-N=-7.082090259930D+02 KE=-3.726077819559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.176130 -1.134956 2 O -1.099496 -1.035620 3 O -1.034004 -0.913861 4 O -0.954984 -0.957359 5 O -0.937946 -0.963921 6 O -0.928956 -0.932708 7 O -0.858328 -0.824865 8 O -0.772213 -0.762211 9 O -0.763312 -0.781001 10 O -0.744140 -0.781420 11 O -0.656712 -0.649965 12 O -0.640330 -0.618973 13 O -0.623434 -0.582778 14 O -0.608892 -0.607438 15 O -0.583183 -0.587935 16 O -0.545090 -0.498780 17 O -0.524351 -0.491601 18 O -0.508104 -0.487939 19 O -0.499563 -0.501739 20 O -0.487609 -0.483093 21 O -0.477203 -0.501599 22 O -0.473234 -0.477968 23 O -0.455299 -0.471622 24 O -0.445080 -0.419844 25 O -0.425797 -0.442087 26 O -0.417771 -0.410623 27 O -0.395777 -0.311943 28 O -0.368499 -0.319523 29 O -0.345936 -0.354367 30 O -0.296454 -0.322650 31 V -0.023402 -0.282986 32 V -0.020905 -0.314242 33 V 0.027499 -0.242213 34 V 0.096038 -0.155486 35 V 0.120876 -0.205724 36 V 0.126362 -0.213702 37 V 0.129504 -0.213020 38 V 0.136136 -0.209813 39 V 0.141390 -0.201337 40 V 0.146047 -0.225987 41 V 0.153974 -0.221722 42 V 0.157384 -0.230107 43 V 0.166891 -0.221117 44 V 0.182059 -0.275124 45 V 0.187586 -0.268173 46 V 0.189780 -0.249150 47 V 0.193325 -0.245379 48 V 0.202382 -0.269803 49 V 0.205286 -0.258569 50 V 0.205715 -0.257643 51 V 0.208489 -0.270969 52 V 0.213643 -0.273241 53 V 0.216373 -0.253990 54 V 0.218184 -0.275847 55 V 0.220060 -0.264905 56 V 0.221266 -0.261095 Total kinetic energy from orbitals=-3.726077819559D+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 -0.015884781 0.127535229 0.076753892 2 6 -0.012339532 -0.034131482 -0.015450122 3 6 -0.035032538 0.014285490 -0.018837502 4 6 0.064376399 -0.100012621 0.083321703 5 1 -0.012799313 -0.012416341 -0.034884661 6 1 -0.015757792 0.001465696 -0.033666694 7 6 0.064740053 -0.018464222 0.012717315 8 1 -0.001454251 -0.002702138 -0.005818564 9 6 0.017409394 0.055389473 -0.011593042 10 1 -0.002109767 0.000331949 -0.004038130 11 1 0.000613697 -0.002198973 -0.001752518 12 1 -0.000741190 0.001965507 -0.001357245 13 6 0.003582299 0.008797109 0.016807084 14 1 -0.006252223 -0.002877532 0.001812974 15 1 0.005564227 0.000963247 -0.004429616 16 6 0.008280899 -0.004537648 0.016572484 17 1 -0.006655967 -0.001759916 0.001893511 18 1 0.004864964 0.002791599 -0.004360382 19 8 -0.083671866 0.014636414 0.058818290 20 8 -0.003335285 -0.037258544 0.061118214 21 6 0.038183133 -0.000142377 -0.111775597 22 1 -0.024718365 0.006481057 -0.096841473 23 1 0.013137803 -0.018140975 0.014990080 ------------------------------------------------------------------- Cartesian Forces: Max 0.127535229 RMS 0.037973340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114649021 RMS 0.025188705 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 --- 0.00498 0.00769 0.00886 0.01300 0.02062 Eigenvalues --- 0.02204 0.02555 0.03011 0.03436 0.03860 Eigenvalues --- 0.03923 0.04562 0.04691 0.04717 0.05019 Eigenvalues --- 0.05064 0.05135 0.05295 0.05651 0.06505 Eigenvalues --- 0.06999 0.07599 0.07900 0.07901 0.07933 Eigenvalues --- 0.08109 0.08258 0.08650 0.09021 0.09297 Eigenvalues --- 0.09846 0.10299 0.11145 0.11347 0.12659 Eigenvalues --- 0.13852 0.16376 0.18642 0.20026 0.21598 Eigenvalues --- 0.24832 0.26038 0.26322 0.27478 0.28014 Eigenvalues --- 0.29074 0.29774 0.29836 0.29921 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.36240 Eigenvalues --- 0.37230 0.37230 0.40187 RFO step: Lambda=-2.43289426D-01 EMin= 4.97638781D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.09150584 RMS(Int)= 0.00434616 Iteration 2 RMS(Cart)= 0.00530436 RMS(Int)= 0.00100123 Iteration 3 RMS(Cart)= 0.00002946 RMS(Int)= 0.00100108 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00100108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00129 0.00000 -0.00238 -0.00238 2.88179 R2 2.87795 -0.09271 0.00000 -0.08929 -0.08952 2.78844 R3 2.11615 -0.01778 0.00000 -0.01569 -0.01569 2.10046 R4 2.88417 0.03839 0.00000 0.03621 0.03639 2.92056 R5 2.11840 -0.00210 0.00000 -0.00186 -0.00186 2.11655 R6 2.88414 0.01516 0.00000 0.01479 0.01491 2.89905 R7 2.88416 -0.00741 0.00000 -0.00913 -0.00930 2.87486 R8 2.88416 0.03660 0.00000 0.03401 0.03384 2.91800 R9 2.11842 -0.00228 0.00000 -0.00201 -0.00201 2.11640 R10 2.88415 0.01519 0.00000 0.01462 0.01464 2.89879 R11 2.11615 -0.01797 0.00000 -0.01586 -0.01586 2.10030 R12 2.11616 -0.00137 0.00000 -0.00121 -0.00121 2.11495 R13 2.87795 0.02453 0.00000 0.02360 0.02254 2.90049 R14 2.70231 0.06017 0.00000 0.04542 0.04561 2.74792 R15 2.11614 -0.00135 0.00000 -0.00119 -0.00119 2.11496 R16 2.70231 0.01807 0.00000 0.01291 0.01201 2.71432 R17 2.11617 -0.00661 0.00000 -0.00584 -0.00584 2.11033 R18 2.11615 -0.00651 0.00000 -0.00575 -0.00575 2.11040 R19 2.87796 0.00934 0.00000 0.01102 0.01122 2.88918 R20 2.11616 -0.00662 0.00000 -0.00584 -0.00584 2.11032 R21 2.11615 -0.00644 0.00000 -0.00568 -0.00568 2.11047 R22 3.02975 -0.06251 0.00000 -0.06480 -0.06446 2.96529 R23 3.62678 -0.01342 0.00000 -0.01578 -0.01465 3.61212 R24 2.02201 0.07389 0.00000 0.05921 0.05921 2.08122 R25 2.02201 -0.01314 0.00000 -0.01053 -0.01053 2.01148 A1 1.91767 0.01768 0.00000 0.01854 0.01851 1.93617 A2 1.91068 0.01415 0.00000 0.02590 0.02542 1.93610 A3 1.92432 0.00097 0.00000 0.00654 0.00604 1.93036 A4 1.90352 0.02044 0.00000 0.02783 0.02795 1.93147 A5 1.91765 0.00816 0.00000 0.00923 0.00897 1.92662 A6 1.90361 -0.02518 0.00000 -0.02951 -0.02930 1.87430 A7 1.91767 -0.01159 0.00000 -0.01244 -0.01243 1.90525 A8 1.90352 0.00348 0.00000 -0.00066 -0.00087 1.90266 A9 1.91767 0.00467 0.00000 0.00552 0.00567 1.92334 A10 1.90353 0.02155 0.00000 0.02897 0.02889 1.93242 A11 1.91767 0.00539 0.00000 0.00584 0.00561 1.92328 A12 1.90355 -0.02286 0.00000 -0.02663 -0.02633 1.87722 A13 1.91768 -0.01010 0.00000 -0.01020 -0.01003 1.90766 A14 1.90358 0.00086 0.00000 -0.00411 -0.00439 1.89919 A15 1.91763 0.00515 0.00000 0.00610 0.00621 1.92384 A16 1.91766 0.01496 0.00000 0.01414 0.01391 1.93157 A17 1.92433 0.00320 0.00000 0.00985 0.00951 1.93384 A18 1.91065 0.01442 0.00000 0.02663 0.02618 1.93683 A19 1.91064 -0.01274 0.00000 -0.01502 -0.01514 1.89550 A20 1.91766 -0.01384 0.00000 -0.01448 -0.01471 1.90295 A21 1.91071 0.03584 0.00000 0.03986 0.04103 1.95174 A22 1.92430 0.02410 0.00000 0.02502 0.02552 1.94982 A23 1.87568 -0.00947 0.00000 -0.01778 -0.01730 1.85838 A24 1.92435 -0.02346 0.00000 -0.01732 -0.01856 1.90579 A25 1.91767 -0.00724 0.00000 -0.00471 -0.00433 1.91333 A26 1.91071 -0.01579 0.00000 -0.01899 -0.01928 1.89144 A27 1.91063 0.04073 0.00000 0.04311 0.04448 1.95511 A28 1.92436 0.02383 0.00000 0.02326 0.02357 1.94793 A29 1.92431 -0.03203 0.00000 -0.02803 -0.03008 1.89423 A30 1.87566 -0.00919 0.00000 -0.01452 -0.01370 1.86195 A31 1.91065 0.00184 0.00000 0.00231 0.00245 1.91309 A32 1.91069 0.00163 0.00000 0.00130 0.00136 1.91205 A33 1.91766 -0.00499 0.00000 -0.00489 -0.00522 1.91243 A34 1.87565 -0.00234 0.00000 -0.00303 -0.00308 1.87256 A35 1.92434 0.00639 0.00000 0.00551 0.00566 1.93000 A36 1.92436 -0.00243 0.00000 -0.00110 -0.00106 1.92330 A37 1.91767 -0.00489 0.00000 -0.00454 -0.00476 1.91290 A38 1.91068 0.00043 0.00000 0.00061 0.00065 1.91133 A39 1.91069 0.00304 0.00000 0.00288 0.00297 1.91366 A40 1.92436 0.00736 0.00000 0.00661 0.00678 1.93114 A41 1.92433 -0.00350 0.00000 -0.00245 -0.00248 1.92185 A42 1.87561 -0.00234 0.00000 -0.00302 -0.00305 1.87255 A43 1.53132 0.11465 0.00000 0.13938 0.13656 1.66788 A44 1.45808 0.10816 0.00000 0.12707 0.12422 1.58230 A45 1.58086 -0.01659 0.00000 -0.00743 -0.01300 1.56786 A46 1.27387 0.03203 0.00000 0.05431 0.05835 1.33222 A47 2.72761 0.02005 0.00000 0.01959 0.01846 2.74607 A48 0.82852 0.07812 0.00000 0.11069 0.11215 0.94068 A49 1.89496 0.02665 0.00000 0.03303 0.03285 1.92780 A50 1.91063 -0.02803 0.00000 -0.03947 -0.04319 1.86745 D1 -1.03920 0.00861 0.00000 0.01318 0.01424 -1.02496 D2 3.14105 0.00509 0.00000 0.00546 0.00603 -3.13611 D3 1.03806 0.01004 0.00000 0.01140 0.01186 1.04992 D4 3.12833 -0.01278 0.00000 -0.02314 -0.02286 3.10547 D5 1.02539 -0.01630 0.00000 -0.03086 -0.03108 0.99432 D6 -1.07759 -0.01135 0.00000 -0.02492 -0.02525 -1.10284 D7 0.00091 0.00074 0.00000 0.00163 0.00161 0.00253 D8 -2.10649 -0.02888 0.00000 -0.04690 -0.04718 -2.15367 D9 2.10836 0.03034 0.00000 0.04997 0.05022 2.15858 D10 0.00095 0.00072 0.00000 0.00144 0.00143 0.00238 D11 -3.12947 -0.01433 0.00000 -0.02069 -0.02039 3.13332 D12 1.03812 -0.02728 0.00000 -0.03291 -0.03313 1.00499 D13 -1.07758 -0.01232 0.00000 -0.02772 -0.02664 -1.10422 D14 -1.02655 0.00131 0.00000 0.00034 0.00046 -1.02609 D15 3.14104 -0.01164 0.00000 -0.01189 -0.01228 3.12876 D16 1.02534 0.00332 0.00000 -0.00670 -0.00579 1.01956 D17 1.07640 0.00210 0.00000 -0.00093 -0.00071 1.07570 D18 -1.03920 -0.01085 0.00000 -0.01316 -0.01344 -1.05264 D19 3.12829 0.00410 0.00000 -0.00797 -0.00695 3.12134 D20 -1.03907 0.00301 0.00000 0.00103 0.00113 -1.03794 D21 3.12841 -0.00328 0.00000 -0.00466 -0.00465 3.12377 D22 1.07660 -0.00247 0.00000 -0.00304 -0.00306 1.07354 D23 1.03819 0.01501 0.00000 0.01700 0.01719 1.05538 D24 -1.07751 0.00872 0.00000 0.01131 0.01141 -1.06610 D25 -3.12932 0.00952 0.00000 0.01293 0.01299 -3.11633 D26 3.14114 0.00582 0.00000 0.00470 0.00486 -3.13718 D27 1.02544 -0.00048 0.00000 -0.00099 -0.00092 1.02452 D28 -1.02637 0.00033 0.00000 0.00063 0.00066 -1.02570 D29 1.03811 -0.01171 0.00000 -0.01870 -0.01982 1.01829 D30 -3.12944 0.01090 0.00000 0.01940 0.01902 -3.11042 D31 3.14108 -0.00737 0.00000 -0.00959 -0.01020 3.13088 D32 -1.02647 0.01523 0.00000 0.02851 0.02864 -0.99783 D33 -1.03919 -0.01198 0.00000 -0.01510 -0.01549 -1.05469 D34 1.07644 0.01062 0.00000 0.02300 0.02334 1.09978 D35 -1.03920 0.02601 0.00000 0.03080 0.03113 -1.00806 D36 3.12827 0.01116 0.00000 0.01710 0.01700 -3.13792 D37 1.07641 0.00774 0.00000 0.02060 0.01941 1.09582 D38 3.14103 0.01217 0.00000 0.01184 0.01228 -3.12987 D39 1.02531 -0.00268 0.00000 -0.00186 -0.00185 1.02346 D40 -1.02654 -0.00610 0.00000 0.00164 0.00055 -1.02599 D41 1.03808 0.01151 0.00000 0.01318 0.01348 1.05156 D42 -1.07764 -0.00334 0.00000 -0.00052 -0.00065 -1.07829 D43 -3.12949 -0.00676 0.00000 0.00297 0.00175 -3.12774 D44 -3.12936 0.00486 0.00000 0.00688 0.00681 -3.12254 D45 -1.07751 0.00406 0.00000 0.00532 0.00530 -1.07221 D46 1.03819 -0.00106 0.00000 0.00168 0.00156 1.03975 D47 1.07656 -0.00831 0.00000 -0.01013 -0.01011 1.06645 D48 3.12840 -0.00911 0.00000 -0.01170 -0.01162 3.11678 D49 -1.03909 -0.01423 0.00000 -0.01533 -0.01536 -1.05444 D50 -1.02642 0.00040 0.00000 0.00121 0.00114 -1.02528 D51 1.02542 -0.00041 0.00000 -0.00035 -0.00037 1.02505 D52 3.14112 -0.00553 0.00000 -0.00399 -0.00411 3.13701 D53 0.00090 -0.00081 0.00000 -0.00049 -0.00048 0.00042 D54 2.10841 -0.00986 0.00000 -0.01224 -0.01227 2.09614 D55 -2.10647 -0.02628 0.00000 -0.03311 -0.03356 -2.14004 D56 -2.10647 0.00852 0.00000 0.01150 0.01177 -2.09470 D57 0.00104 -0.00053 0.00000 -0.00025 -0.00002 0.00102 D58 2.06934 -0.01695 0.00000 -0.02112 -0.02131 2.04802 D59 2.10839 0.01981 0.00000 0.02865 0.02913 2.13752 D60 -2.06728 0.01076 0.00000 0.01690 0.01734 -2.04994 D61 0.00102 -0.00566 0.00000 -0.00397 -0.00396 -0.00294 D62 1.28012 0.02272 0.00000 0.04589 0.04657 1.32668 D63 -2.92939 0.02186 0.00000 0.03973 0.04074 -2.88865 D64 -0.83153 0.03173 0.00000 0.04920 0.05066 -0.78087 D65 -1.44298 -0.03313 0.00000 -0.05585 -0.05562 -1.49859 D66 0.66861 -0.03624 0.00000 -0.05175 -0.05226 0.61634 D67 2.76650 -0.03148 0.00000 -0.04862 -0.04892 2.71757 D68 0.00078 0.00128 0.00000 0.00175 0.00181 0.00259 D69 2.10825 0.00338 0.00000 0.00382 0.00387 2.11212 D70 -2.10668 0.00290 0.00000 0.00267 0.00276 -2.10392 D71 -2.10662 -0.00189 0.00000 -0.00150 -0.00147 -2.10810 D72 0.00085 0.00021 0.00000 0.00056 0.00058 0.00143 D73 2.06910 -0.00027 0.00000 -0.00058 -0.00053 2.06857 D74 2.10826 -0.00146 0.00000 -0.00049 -0.00053 2.10773 D75 -2.06745 0.00064 0.00000 0.00157 0.00153 -2.06592 D76 0.00080 0.00016 0.00000 0.00042 0.00042 0.00122 D77 1.13696 -0.07565 0.00000 -0.10529 -0.10377 1.03319 D78 1.91824 0.02756 0.00000 0.03669 0.03509 1.95334 D79 -2.62312 0.03178 0.00000 0.06270 0.06370 -2.55941 D80 -1.14887 0.07550 0.00000 0.11139 0.11010 -1.03877 D81 -2.30129 -0.01944 0.00000 -0.01959 -0.01368 -2.31497 D82 2.24132 0.02787 0.00000 0.04297 0.04172 2.28304 Item Value Threshold Converged? Maximum Force 0.114649 0.000450 NO RMS Force 0.025189 0.000300 NO Maximum Displacement 0.693956 0.001800 NO RMS Displacement 0.090766 0.001200 NO Predicted change in Energy=-1.088600D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322694 0.450421 0.119915 2 6 0 -1.800020 0.419854 0.041930 3 6 0 -2.667229 2.825786 0.052563 4 6 0 -3.822429 1.838775 0.128095 5 1 0 -3.685640 -0.101162 1.014060 6 1 0 -4.448802 2.027503 1.026600 7 6 0 -1.304418 1.143809 -1.230398 8 1 0 -0.185939 1.108496 -1.248519 9 6 0 -1.826984 2.586952 -1.220742 10 1 0 -0.989093 3.328788 -1.234738 11 1 0 -3.055796 3.876162 0.048038 12 1 0 -1.431065 -0.637597 0.030538 13 6 0 -1.779437 2.593986 1.281859 14 1 0 -0.928185 3.316731 1.271111 15 1 0 -2.368529 2.788778 2.210414 16 6 0 -1.262836 1.155030 1.276617 17 1 0 -0.146303 1.137558 1.264675 18 1 0 -1.593202 0.624989 2.202461 19 8 0 -1.757733 0.479318 -2.441789 20 8 0 -2.590051 2.804179 -2.418099 21 6 0 -3.233868 1.005335 -2.360522 22 1 0 -2.822600 1.519456 -3.243399 23 1 0 -4.291705 0.984936 -2.477025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524976 0.000000 3 C 2.465062 2.557474 0.000000 4 C 1.475577 2.472023 1.521310 0.000000 5 H 1.111517 2.184504 3.244791 2.137055 0.000000 6 H 2.139483 3.251178 2.181744 1.111429 2.261369 7 C 2.525385 1.545494 2.516404 2.944293 3.501110 8 H 3.484955 2.178244 3.286138 3.956316 4.339407 9 C 2.932452 2.508262 1.544137 2.522089 3.959155 10 H 3.945348 3.278625 2.174005 3.479260 4.908464 11 H 3.436874 3.677373 1.119953 2.178321 4.141137 12 H 2.184040 1.120027 3.677446 3.443916 2.517576 13 C 2.885590 2.502938 1.533973 2.464820 3.311972 14 H 3.908280 3.265406 2.179486 3.444922 4.399049 15 H 3.278495 3.261491 2.178741 2.711529 3.393788 16 C 2.465248 1.534112 2.502409 2.887581 2.741703 17 H 3.445591 2.178298 3.267170 3.911192 3.758211 18 H 2.712676 2.180079 3.258697 3.278067 2.513541 19 O 3.002043 2.484791 3.543288 3.565865 3.999585 20 O 3.538143 3.515807 2.471962 2.988957 4.628287 21 C 2.543302 2.858406 3.075403 2.689654 3.579978 22 H 3.564381 3.612227 3.548804 3.531090 4.636508 23 H 2.822904 3.587889 3.525120 2.781350 3.706023 6 7 8 9 10 6 H 0.000000 7 C 3.970152 0.000000 8 H 4.918613 1.119183 0.000000 9 C 3.498209 1.534871 2.208989 0.000000 10 H 4.333195 2.207619 2.361132 1.119186 0.000000 11 H 2.513084 3.488191 4.192508 2.186743 2.493270 12 H 4.147486 2.186186 2.497032 3.481404 4.186702 13 C 2.740725 2.939403 3.338972 2.503063 2.738218 14 H 3.757212 3.334769 3.431584 2.747680 2.506618 15 H 2.511672 3.959475 4.421681 3.479488 3.750137 16 C 3.312717 2.507384 2.745576 2.933507 3.332725 17 H 4.400021 2.750755 2.513675 3.332076 3.429117 18 H 3.391776 3.483833 3.758116 3.952502 4.414727 19 O 4.654939 1.454136 2.071302 2.436775 3.188614 20 O 3.990505 2.412533 3.165915 1.436358 2.058793 21 C 3.740787 2.240342 3.246084 2.404149 3.421234 22 H 4.597341 2.549150 3.331729 2.494382 3.266520 23 H 3.658827 3.240865 4.287401 3.196803 4.236055 11 12 13 14 15 11 H 0.000000 12 H 4.797299 0.000000 13 C 2.189836 3.482858 0.000000 14 H 2.517062 4.174760 1.116738 0.000000 15 H 2.516071 4.167822 1.116776 1.798781 0.000000 16 C 3.482624 2.189641 1.528888 2.187458 2.182582 17 H 4.176758 2.514933 2.188288 2.315205 2.925617 18 H 4.165435 2.517471 2.181546 2.924917 2.298516 19 O 4.407126 2.732510 4.282271 4.746018 5.229691 20 O 2.729084 4.380057 3.793543 4.078576 4.633837 21 C 3.751603 3.415624 4.231563 4.883388 4.982262 22 H 4.054874 4.160278 4.766631 5.215344 5.617957 23 H 4.032692 4.135668 4.798932 5.549690 5.378154 16 17 18 19 20 16 C 0.000000 17 H 1.116734 0.000000 18 H 1.116814 1.798802 0.000000 19 O 3.811568 4.094857 4.649446 0.000000 20 O 4.258182 4.723596 5.205012 2.469472 0.000000 21 C 4.139584 4.763674 4.863873 1.569163 1.911454 22 H 4.795437 5.256534 5.654103 1.690683 1.544576 23 H 4.826262 5.586410 5.413785 2.584164 2.491734 21 22 23 21 C 0.000000 22 H 1.101333 0.000000 23 H 1.064429 1.741065 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 0.496004 -0.801450 1.422336 2 6 0 0.606499 -1.282970 -0.020398 3 6 0 0.697012 1.270004 0.101274 4 6 0 0.550342 0.671472 1.492184 5 1 0 1.291953 -1.252555 2.053557 6 1 0 1.375646 1.004861 2.157767 7 6 0 -0.533469 -0.692923 -0.881135 8 1 0 -0.414576 -1.060361 -1.931575 9 6 0 -0.476233 0.839011 -0.805424 10 1 0 -0.327478 1.296332 -1.816022 11 1 0 0.726217 2.387900 0.162513 12 1 0 0.558548 -2.401148 -0.063290 13 6 0 2.005558 0.737183 -0.496124 14 1 0 2.157699 1.172182 -1.513341 15 1 0 2.865709 1.064073 0.136703 16 6 0 1.952270 -0.789142 -0.566780 17 1 0 2.078428 -1.139220 -1.619692 18 1 0 2.785323 -1.230644 0.031861 19 8 0 -1.840203 -1.145309 -0.431353 20 8 0 -1.738764 1.319438 -0.317234 21 6 0 -1.902884 -0.205417 0.823615 22 1 0 -2.684589 0.195094 0.159189 23 1 0 -2.151725 0.095841 1.813732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9127363 1.2136207 1.1070624 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8830689518 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003405 -0.000032 0.005211 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.185945019775 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0050 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 -0.009193817 0.110153296 0.056447324 2 6 -0.013233783 -0.028003831 -0.024561169 3 6 -0.028517923 0.013195206 -0.024854675 4 6 0.063875988 -0.091487671 0.056025168 5 1 -0.011876323 -0.015300794 -0.030575945 6 1 -0.019356589 0.004243002 -0.030367694 7 6 0.033228977 -0.020071792 0.008608492 8 1 -0.004019406 -0.001648155 -0.007031051 9 6 0.001367186 0.035109921 -0.017316032 10 1 -0.001999044 -0.002041917 -0.004572852 11 1 0.001024044 -0.002418915 -0.001475740 12 1 -0.001287349 0.002484207 -0.000904470 13 6 0.004194484 0.006541032 0.011272791 14 1 -0.005185627 -0.002743283 0.001539818 15 1 0.004597903 0.001026004 -0.003858544 16 6 0.007996462 -0.002362113 0.010497858 17 1 -0.005707603 -0.000960173 0.001786019 18 1 0.004085025 0.001927374 -0.004045684 19 8 -0.083100780 0.017585937 0.065047645 20 8 -0.013691704 -0.056395349 0.062285644 21 6 0.087039595 0.049219794 -0.088177398 22 1 -0.020836247 -0.001640163 -0.068971692 23 1 0.010596531 -0.016411618 0.033202185 ------------------------------------------------------------------- Cartesian Forces: Max 0.110153296 RMS 0.034823918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080042711 RMS 0.015769315 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= -9.17D-02 DEPred=-1.09D-01 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D-01 1.1719D+00 Trust test= 8.42D-01 RLast= 3.91D-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)= 0.16039601 RMS(Int)= 0.01351221 Iteration 2 RMS(Cart)= 0.01801778 RMS(Int)= 0.00536429 Iteration 3 RMS(Cart)= 0.00047603 RMS(Int)= 0.00535837 Iteration 4 RMS(Cart)= 0.00000538 RMS(Int)= 0.00535837 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00535837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88179 -0.00443 -0.00475 0.00000 -0.00422 2.87757 R2 2.78844 -0.08004 -0.17904 0.00000 -0.17928 2.60916 R3 2.10046 -0.01313 -0.03137 0.00000 -0.03137 2.06909 R4 2.92056 0.00816 0.07279 0.00000 0.07351 2.99407 R5 2.11655 -0.00276 -0.00371 0.00000 -0.00371 2.11283 R6 2.89905 0.01144 0.02983 0.00000 0.03039 2.92944 R7 2.87486 -0.00409 -0.01860 0.00000 -0.01932 2.85554 R8 2.91800 0.00772 0.06767 0.00000 0.06639 2.98438 R9 2.11640 -0.00262 -0.00403 0.00000 -0.00403 2.11238 R10 2.89879 0.01165 0.02927 0.00000 0.02946 2.92825 R11 2.10030 -0.01292 -0.03172 0.00000 -0.03172 2.06858 R12 2.11495 -0.00385 -0.00241 0.00000 -0.00241 2.11254 R13 2.90049 0.00491 0.04507 0.00000 0.04056 2.94105 R14 2.74792 0.00938 0.09122 0.00000 0.09221 2.84013 R15 2.11496 -0.00279 -0.00237 0.00000 -0.00237 2.11258 R16 2.71432 -0.01708 0.02403 0.00000 0.02105 2.73537 R17 2.11033 -0.00574 -0.01167 0.00000 -0.01167 2.09866 R18 2.11040 -0.00545 -0.01149 0.00000 -0.01149 2.09891 R19 2.88918 0.00949 0.02244 0.00000 0.02360 2.91278 R20 2.11032 -0.00571 -0.01168 0.00000 -0.01168 2.09864 R21 2.11047 -0.00548 -0.01136 0.00000 -0.01136 2.09911 R22 2.96529 -0.06253 -0.12893 0.00000 -0.12827 2.83702 R23 3.61212 -0.03753 -0.02931 0.00000 -0.02540 3.58672 R24 2.08122 0.04674 0.11842 0.00000 0.11842 2.19964 R25 2.01148 -0.01385 -0.02106 0.00000 -0.02106 1.99042 A1 1.93617 0.01274 0.03701 0.00000 0.03680 1.97298 A2 1.93610 0.01163 0.05083 0.00000 0.04772 1.98382 A3 1.93036 0.00259 0.01208 0.00000 0.00881 1.93916 A4 1.93147 0.00496 0.05589 0.00000 0.05588 1.98735 A5 1.92662 0.00534 0.01794 0.00000 0.01674 1.94336 A6 1.87430 -0.01095 -0.05861 0.00000 -0.05730 1.81701 A7 1.90525 -0.00608 -0.02485 0.00000 -0.02468 1.88057 A8 1.90266 0.00354 -0.00174 0.00000 -0.00263 1.90003 A9 1.92334 0.00327 0.01133 0.00000 0.01202 1.93536 A10 1.93242 0.00486 0.05777 0.00000 0.05661 1.98903 A11 1.92328 0.00566 0.01123 0.00000 0.01028 1.93356 A12 1.87722 -0.01112 -0.05266 0.00000 -0.05092 1.82630 A13 1.90766 -0.00621 -0.02006 0.00000 -0.01905 1.88860 A14 1.89919 0.00354 -0.00879 0.00000 -0.00999 1.88920 A15 1.92384 0.00333 0.01242 0.00000 0.01284 1.93668 A16 1.93157 0.01266 0.02782 0.00000 0.02628 1.95785 A17 1.93384 0.00259 0.01902 0.00000 0.01667 1.95051 A18 1.93683 0.01193 0.05236 0.00000 0.04967 1.98650 A19 1.89550 -0.00277 -0.03029 0.00000 -0.03034 1.86516 A20 1.90295 -0.00470 -0.02942 0.00000 -0.03072 1.87223 A21 1.95174 0.00846 0.08206 0.00000 0.08908 2.04082 A22 1.94982 0.01337 0.05105 0.00000 0.05339 2.00321 A23 1.85838 -0.00142 -0.03460 0.00000 -0.03229 1.82610 A24 1.90579 -0.01237 -0.03712 0.00000 -0.04360 1.86219 A25 1.91333 -0.00434 -0.00866 0.00000 -0.00679 1.90654 A26 1.89144 -0.00301 -0.03855 0.00000 -0.03979 1.85165 A27 1.95511 0.01267 0.08896 0.00000 0.09611 2.05122 A28 1.94793 0.01286 0.04713 0.00000 0.04811 1.99603 A29 1.89423 -0.01542 -0.06017 0.00000 -0.06979 1.82444 A30 1.86195 -0.00212 -0.02741 0.00000 -0.02297 1.83898 A31 1.91309 0.00159 0.00490 0.00000 0.00564 1.91873 A32 1.91205 0.00238 0.00271 0.00000 0.00295 1.91501 A33 1.91243 -0.00593 -0.01045 0.00000 -0.01209 1.90034 A34 1.87256 -0.00223 -0.00617 0.00000 -0.00643 1.86613 A35 1.93000 0.00548 0.01132 0.00000 0.01204 1.94203 A36 1.92330 -0.00115 -0.00211 0.00000 -0.00185 1.92145 A37 1.91290 -0.00577 -0.00953 0.00000 -0.01077 1.90213 A38 1.91133 0.00177 0.00130 0.00000 0.00150 1.91283 A39 1.91366 0.00212 0.00594 0.00000 0.00647 1.92013 A40 1.93114 0.00538 0.01355 0.00000 0.01449 1.94563 A41 1.92185 -0.00116 -0.00496 0.00000 -0.00513 1.91672 A42 1.87255 -0.00219 -0.00611 0.00000 -0.00629 1.86627 A43 1.66788 0.05123 0.27312 0.00000 0.25434 1.92222 A44 1.58230 0.04844 0.24844 0.00000 0.22908 1.81138 A45 1.56786 -0.00023 -0.02600 0.00000 -0.05427 1.51359 A46 1.33222 0.02939 0.11670 0.00000 0.13532 1.46754 A47 2.74607 0.00477 0.03693 0.00000 0.02984 2.77592 A48 0.94068 0.05843 0.22431 0.00000 0.23023 1.17091 A49 1.92780 0.00958 0.06569 0.00000 0.06292 1.99073 A50 1.86745 -0.02386 -0.08637 0.00000 -0.10314 1.76431 D1 -1.02496 0.00605 0.02848 0.00000 0.03457 -0.99039 D2 -3.13611 0.00688 0.01206 0.00000 0.01536 -3.12075 D3 1.04992 0.00652 0.02371 0.00000 0.02629 1.07620 D4 3.10547 -0.01457 -0.04573 0.00000 -0.04414 3.06133 D5 0.99432 -0.01375 -0.06215 0.00000 -0.06335 0.93097 D6 -1.10284 -0.01410 -0.05050 0.00000 -0.05243 -1.15527 D7 0.00253 0.00011 0.00323 0.00000 0.00325 0.00578 D8 -2.15367 -0.02594 -0.09436 0.00000 -0.09575 -2.24942 D9 2.15858 0.02583 0.10044 0.00000 0.10178 2.26036 D10 0.00238 -0.00022 0.00285 0.00000 0.00278 0.00516 D11 3.13332 -0.00416 -0.04079 0.00000 -0.03935 3.09397 D12 1.00499 -0.01592 -0.06626 0.00000 -0.06757 0.93742 D13 -1.10422 -0.00268 -0.05328 0.00000 -0.04744 -1.15166 D14 -1.02609 0.00167 0.00093 0.00000 0.00152 -1.02457 D15 3.12876 -0.01008 -0.02455 0.00000 -0.02671 3.10206 D16 1.01956 0.00316 -0.01157 0.00000 -0.00657 1.01298 D17 1.07570 0.00413 -0.00141 0.00000 -0.00013 1.07556 D18 -1.05264 -0.00763 -0.02689 0.00000 -0.02835 -1.08099 D19 3.12134 0.00561 -0.01391 0.00000 -0.00822 3.11312 D20 -1.03794 0.00538 0.00226 0.00000 0.00297 -1.03497 D21 3.12377 0.00127 -0.00930 0.00000 -0.00904 3.11473 D22 1.07354 0.00165 -0.00613 0.00000 -0.00609 1.06745 D23 1.05538 0.00696 0.03438 0.00000 0.03520 1.09058 D24 -1.06610 0.00285 0.02282 0.00000 0.02319 -1.04291 D25 -3.11633 0.00323 0.02599 0.00000 0.02614 -3.09018 D26 -3.13718 0.00368 0.00972 0.00000 0.01055 -3.12663 D27 1.02452 -0.00043 -0.00184 0.00000 -0.00146 1.02307 D28 -1.02570 -0.00005 0.00133 0.00000 0.00150 -1.02421 D29 1.01829 -0.00631 -0.03963 0.00000 -0.04582 0.97247 D30 -3.11042 0.01440 0.03804 0.00000 0.03601 -3.07441 D31 3.13088 -0.00716 -0.02040 0.00000 -0.02375 3.10713 D32 -0.99783 0.01355 0.05728 0.00000 0.05809 -0.93975 D33 -1.05469 -0.00662 -0.03099 0.00000 -0.03312 -1.08781 D34 1.09978 0.01409 0.04669 0.00000 0.04871 1.14850 D35 -1.00806 0.01628 0.06227 0.00000 0.06382 -0.94425 D36 -3.13792 0.00507 0.03400 0.00000 0.03401 -3.10390 D37 1.09582 0.00216 0.03881 0.00000 0.03317 1.12899 D38 -3.12987 0.01019 0.02457 0.00000 0.02646 -3.10341 D39 1.02346 -0.00102 -0.00370 0.00000 -0.00334 1.02012 D40 -1.02599 -0.00393 0.00111 0.00000 -0.00418 -1.03017 D41 1.05156 0.00773 0.02696 0.00000 0.02804 1.07960 D42 -1.07829 -0.00349 -0.00131 0.00000 -0.00177 -1.08006 D43 -3.12774 -0.00640 0.00350 0.00000 -0.00261 -3.13035 D44 -3.12254 -0.00134 0.01363 0.00000 0.01308 -3.10946 D45 -1.07221 -0.00171 0.01061 0.00000 0.01033 -1.06188 D46 1.03975 -0.00535 0.00313 0.00000 0.00235 1.04210 D47 1.06645 -0.00273 -0.02022 0.00000 -0.01987 1.04658 D48 3.11678 -0.00310 -0.02324 0.00000 -0.02262 3.09416 D49 -1.05444 -0.00674 -0.03072 0.00000 -0.03060 -1.08505 D50 -1.02528 0.00068 0.00228 0.00000 0.00197 -1.02332 D51 1.02505 0.00030 -0.00074 0.00000 -0.00078 1.02427 D52 3.13701 -0.00334 -0.00822 0.00000 -0.00877 3.12825 D53 0.00042 -0.00011 -0.00096 0.00000 -0.00068 -0.00026 D54 2.09614 0.00148 -0.02454 0.00000 -0.02461 2.07154 D55 -2.14004 -0.00317 -0.06713 0.00000 -0.06968 -2.20972 D56 -2.09470 -0.00197 0.02354 0.00000 0.02513 -2.06957 D57 0.00102 -0.00037 -0.00003 0.00000 0.00120 0.00222 D58 2.04802 -0.00502 -0.04263 0.00000 -0.04388 2.00415 D59 2.13752 -0.00045 0.05825 0.00000 0.06212 2.19964 D60 -2.04994 0.00114 0.03468 0.00000 0.03819 -2.01175 D61 -0.00294 -0.00350 -0.00792 0.00000 -0.00689 -0.00983 D62 1.32668 0.01402 0.09314 0.00000 0.09522 1.42190 D63 -2.88865 0.01448 0.08149 0.00000 0.08621 -2.80244 D64 -0.78087 0.02280 0.10132 0.00000 0.10836 -0.67251 D65 -1.49859 -0.01470 -0.11123 0.00000 -0.10761 -1.60621 D66 0.61634 -0.02249 -0.10452 0.00000 -0.10618 0.51017 D67 2.71757 -0.01681 -0.09785 0.00000 -0.09769 2.61988 D68 0.00259 -0.00012 0.00362 0.00000 0.00399 0.00658 D69 2.11212 0.00176 0.00774 0.00000 0.00802 2.12015 D70 -2.10392 0.00166 0.00551 0.00000 0.00599 -2.09794 D71 -2.10810 -0.00175 -0.00295 0.00000 -0.00278 -2.11088 D72 0.00143 0.00014 0.00117 0.00000 0.00126 0.00269 D73 2.06857 0.00004 -0.00106 0.00000 -0.00078 2.06779 D74 2.10773 -0.00168 -0.00105 0.00000 -0.00115 2.10659 D75 -2.06592 0.00020 0.00306 0.00000 0.00289 -2.06303 D76 0.00122 0.00010 0.00084 0.00000 0.00085 0.00207 D77 1.03319 -0.03800 -0.20755 0.00000 -0.19644 0.83675 D78 1.95334 0.02847 0.07018 0.00000 0.05780 2.01114 D79 -2.55941 0.03780 0.12741 0.00000 0.13159 -2.42782 D80 -1.03877 0.03702 0.22021 0.00000 0.21094 -0.82782 D81 -2.31497 -0.01284 -0.02737 0.00000 0.00435 -2.31063 D82 2.28304 0.00708 0.08343 0.00000 0.07879 2.36182 Item Value Threshold Converged? Maximum Force 0.080043 0.000450 NO RMS Force 0.015769 0.000300 NO Maximum Displacement 1.249239 0.001800 NO RMS Displacement 0.171382 0.001200 NO Predicted change in Energy=-3.784390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.341788 0.513217 0.362814 2 6 0 -1.841032 0.420332 0.122294 3 6 0 -2.701140 2.817661 0.153286 4 6 0 -3.806332 1.813261 0.383762 5 1 0 -3.680722 -0.040833 1.244286 6 1 0 -4.407906 2.014835 1.275795 7 6 0 -1.361245 1.123307 -1.214092 8 1 0 -0.247776 1.029783 -1.248058 9 6 0 -1.892260 2.585923 -1.183162 10 1 0 -1.092899 3.367249 -1.200996 11 1 0 -3.107862 3.858771 0.139358 12 1 0 -1.499215 -0.643690 0.089392 13 6 0 -1.733765 2.616302 1.346933 14 1 0 -0.895805 3.342203 1.281836 15 1 0 -2.266266 2.821860 2.299733 16 6 0 -1.217872 1.163907 1.331373 17 1 0 -0.110180 1.126611 1.260978 18 1 0 -1.499207 0.654128 2.277341 19 8 0 -1.832420 0.520154 -2.507539 20 8 0 -2.606650 2.739485 -2.432684 21 6 0 -3.225005 0.986974 -2.818422 22 1 0 -2.719436 1.500566 -3.732487 23 1 0 -4.227775 0.946079 -3.138094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522743 0.000000 3 C 2.400999 2.547143 0.000000 4 C 1.380708 2.423019 1.511088 0.000000 5 H 1.094916 2.203633 3.212608 2.047912 0.000000 6 H 2.055481 3.234478 2.194904 1.094644 2.180725 7 C 2.604110 1.584391 2.556536 3.001270 3.574747 8 H 3.526281 2.188095 3.343542 3.992492 4.375284 9 C 2.964335 2.529155 1.579267 2.591511 3.998868 10 H 3.955819 3.315890 2.173147 3.505575 4.928616 11 H 3.361159 3.664426 1.117822 2.175248 4.093403 12 H 2.192776 1.118062 3.664649 3.383201 2.540903 13 C 2.824393 2.516650 1.549565 2.422417 3.295685 14 H 3.851051 3.282578 2.192716 3.408132 4.382020 15 H 3.199724 3.269465 2.190061 2.657070 3.362984 16 C 2.423329 1.550195 2.514533 2.831917 2.743103 17 H 3.409728 2.188900 3.286291 3.860380 3.756591 18 H 2.660897 2.194477 3.261461 3.201883 2.511807 19 O 3.243017 2.631741 3.621215 3.732033 4.219848 20 O 3.648494 3.534481 2.588877 3.198358 4.733277 21 C 3.218438 3.299132 3.529433 3.357778 4.215408 22 H 4.258364 4.098516 4.102963 4.268797 5.297948 23 H 3.637127 4.074688 4.082477 3.651450 4.525320 6 7 8 9 10 6 H 0.000000 7 C 4.034414 0.000000 8 H 4.964559 1.117906 0.000000 9 C 3.563858 1.556335 2.264975 0.000000 10 H 4.353480 2.259969 2.486000 1.117930 0.000000 11 H 2.526204 3.516427 4.255372 2.201565 2.469457 12 H 4.115311 2.200086 2.481004 3.493462 4.232945 13 C 2.741870 2.987750 3.385141 2.535236 2.732503 14 H 3.754569 3.371911 3.488208 2.764253 2.490768 15 H 2.507261 4.006383 4.457876 3.510855 3.732203 16 C 3.302043 2.549822 2.759083 2.966448 3.359051 17 H 4.388577 2.773291 2.514671 3.358455 3.470953 18 H 3.363799 3.525516 3.759738 3.982638 4.430005 19 O 4.814645 1.502932 2.087369 2.454578 3.218679 20 O 4.185983 2.376559 3.144949 1.447494 2.050021 21 C 4.383875 2.462937 3.366268 2.647058 3.581571 22 H 5.310206 2.886056 3.535975 2.891587 3.540985 23 H 4.545009 3.456904 4.406771 3.459115 4.409293 11 12 13 14 15 11 H 0.000000 12 H 4.781464 0.000000 13 C 2.211360 3.501994 0.000000 14 H 2.542694 4.203970 1.110561 0.000000 15 H 2.539821 4.181388 1.110693 1.784666 0.000000 16 C 3.500751 2.211126 1.541375 2.202533 2.187615 17 H 4.208186 2.536927 2.205129 2.350849 2.932846 18 H 4.174743 2.543905 2.184217 2.929312 2.299552 19 O 4.447378 2.865241 4.388680 4.816696 5.347516 20 O 2.849459 4.362700 3.881057 4.133753 4.745358 21 C 4.124245 3.754036 4.714730 5.271089 5.521004 22 H 4.550075 4.549013 5.293101 5.644527 6.191838 23 H 4.525447 4.515425 5.396776 6.031518 6.077502 16 17 18 19 20 16 C 0.000000 17 H 1.110553 0.000000 18 H 1.110801 1.784834 0.000000 19 O 3.940727 4.187555 4.798338 0.000000 20 O 4.310368 4.740978 5.268727 2.351694 0.000000 21 C 4.613099 5.134504 5.390358 1.501286 1.898012 22 H 5.292514 5.646481 6.190593 1.802360 1.799202 23 H 5.392875 6.028185 6.071017 2.513312 2.518323 21 22 23 21 C 0.000000 22 H 1.163998 0.000000 23 H 1.053286 1.713431 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 0.726934 -0.761518 1.431927 2 6 0 0.653434 -1.282430 0.002943 3 6 0 0.789589 1.257675 0.134340 4 6 0 0.805085 0.615197 1.501955 5 1 0 1.513169 -1.232054 2.031321 6 1 0 1.635991 0.942747 2.134847 7 6 0 -0.554154 -0.689704 -0.834137 8 1 0 -0.467787 -1.106577 -1.867805 9 6 0 -0.459908 0.861296 -0.746413 10 1 0 -0.319107 1.371214 -1.731261 11 1 0 0.817797 2.371915 0.219190 12 1 0 0.569465 -2.397096 -0.020090 13 6 0 2.064960 0.722409 -0.564280 14 1 0 2.158696 1.170293 -1.576189 15 1 0 2.964285 1.030429 0.010158 16 6 0 1.985059 -0.815102 -0.638527 17 1 0 2.039501 -1.174879 -1.687776 18 1 0 2.845517 -1.263517 -0.097772 19 8 0 -1.939846 -1.063966 -0.388504 20 8 0 -1.765582 1.278820 -0.281516 21 6 0 -2.367775 -0.191909 0.756159 22 1 0 -3.170565 0.192309 0.005962 23 1 0 -2.802878 0.080896 1.675764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745106 1.0790560 1.0008430 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 381.5498060814 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.002385 -0.008829 0.006713 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106730208020 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0029 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 0.015023196 0.044163838 0.031420186 2 6 -0.006741020 -0.021203670 -0.032870406 3 6 -0.015795861 0.015770221 -0.031047111 4 6 0.041189692 -0.030877601 0.031322483 5 1 -0.011295791 -0.024098839 -0.021175339 6 1 -0.025123225 0.011000393 -0.020749082 7 6 -0.012273034 -0.014235760 0.008367890 8 1 -0.008443426 -0.000070119 -0.010165716 9 6 -0.015836653 0.001331161 -0.022966197 10 1 -0.001639976 -0.005682756 -0.005946650 11 1 0.001839978 -0.002748424 -0.000909985 12 1 -0.001940610 0.003414652 0.000247399 13 6 0.005583935 0.002216191 0.000871903 14 1 -0.003007640 -0.002532378 0.000934912 15 1 0.002688990 0.001132481 -0.002620374 16 6 0.006629732 0.001881797 -0.000908435 17 1 -0.003783240 0.000599427 0.001415535 18 1 0.002543712 0.000223538 -0.003175264 19 8 -0.063936113 0.005370458 0.052213825 20 8 -0.027960427 -0.060312446 0.042034858 21 6 0.144212272 0.105289471 -0.036547150 22 1 -0.017649868 -0.013320847 -0.020118258 23 1 -0.004284624 -0.017310789 0.040370976 ------------------------------------------------------------------- Cartesian Forces: Max 0.144212272 RMS 0.030189461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069452192 RMS 0.012209184 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 --- 0.00500 0.00753 0.00841 0.00894 0.01674 Eigenvalues --- 0.02159 0.02432 0.02497 0.03233 0.03320 Eigenvalues --- 0.03754 0.04401 0.04684 0.04751 0.04857 Eigenvalues --- 0.05007 0.05097 0.05251 0.05633 0.06390 Eigenvalues --- 0.07003 0.07128 0.07747 0.07775 0.07789 Eigenvalues --- 0.07895 0.08230 0.08908 0.09177 0.09489 Eigenvalues --- 0.09579 0.09932 0.11746 0.12269 0.13215 Eigenvalues --- 0.15761 0.17227 0.18259 0.19601 0.23844 Eigenvalues --- 0.25238 0.25943 0.27436 0.27714 0.27929 Eigenvalues --- 0.29552 0.29807 0.29918 0.31266 0.31453 Eigenvalues --- 0.31461 0.31508 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.32846 0.36233 Eigenvalues --- 0.37148 0.37265 0.44413 RFO step: Lambda=-1.16087421D-01 EMin= 4.99668639D-03 Quartic linear search produced a step of 0.41099. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.05490272 RMS(Int)= 0.01813129 Iteration 2 RMS(Cart)= 0.01594592 RMS(Int)= 0.00421773 Iteration 3 RMS(Cart)= 0.00044904 RMS(Int)= 0.00419188 Iteration 4 RMS(Cart)= 0.00000655 RMS(Int)= 0.00419187 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00419187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87757 -0.00693 -0.00173 -0.02093 -0.02246 2.85511 R2 2.60916 -0.01307 -0.07368 -0.01789 -0.09081 2.51835 R3 2.06909 -0.00136 -0.01289 -0.00024 -0.01313 2.05596 R4 2.99407 -0.02356 0.03021 -0.06655 -0.03747 2.95659 R5 2.11283 -0.00385 -0.00153 -0.00947 -0.01100 2.10183 R6 2.92944 0.00402 0.01249 0.01034 0.02278 2.95222 R7 2.85554 -0.00087 -0.00794 -0.00210 -0.00962 2.84593 R8 2.98438 -0.02016 0.02728 -0.05516 -0.02755 2.95683 R9 2.11238 -0.00322 -0.00165 -0.00785 -0.00951 2.10287 R10 2.92825 0.00507 0.01211 0.01406 0.02654 2.95479 R11 2.06858 -0.00108 -0.01304 0.00040 -0.01264 2.05594 R12 2.11254 -0.00810 -0.00099 -0.02032 -0.02131 2.09122 R13 2.94105 -0.00670 0.01667 -0.02547 -0.01662 2.92443 R14 2.84013 -0.04151 0.03790 -0.09458 -0.06126 2.77887 R15 2.11258 -0.00505 -0.00098 -0.01257 -0.01354 2.09904 R16 2.73537 -0.04599 0.00865 -0.09044 -0.08036 2.65501 R17 2.09866 -0.00398 -0.00480 -0.00908 -0.01388 2.08478 R18 2.09891 -0.00333 -0.00472 -0.00744 -0.01216 2.08675 R19 2.91278 0.00795 0.00970 0.02707 0.03725 2.95003 R20 2.09864 -0.00388 -0.00480 -0.00884 -0.01364 2.08500 R21 2.09911 -0.00345 -0.00467 -0.00775 -0.01242 2.08669 R22 2.83702 -0.06572 -0.05272 -0.19452 -0.24278 2.59424 R23 3.58672 -0.06945 -0.01044 -0.32437 -0.32972 3.25700 R24 2.19964 0.00225 0.04867 -0.00446 0.04421 2.24385 R25 1.99042 -0.00750 -0.00865 -0.01399 -0.02265 1.96778 A1 1.97298 0.00221 0.01513 0.00795 0.02219 1.99517 A2 1.98382 0.00614 0.01961 0.04797 0.05910 2.04292 A3 1.93916 0.00844 0.00362 0.06413 0.05940 1.99856 A4 1.98735 -0.00222 0.02297 -0.00974 0.01278 2.00013 A5 1.94336 0.00022 0.00688 0.00249 0.00827 1.95164 A6 1.81701 0.00275 -0.02355 0.00897 -0.01337 1.80363 A7 1.88057 0.00022 -0.01014 -0.00012 -0.00911 1.87146 A8 1.90003 -0.00459 -0.00108 -0.02980 -0.03235 1.86767 A9 1.93536 0.00371 0.00494 0.02892 0.03428 1.96964 A10 1.98903 -0.00283 0.02327 -0.01222 0.01113 2.00015 A11 1.93356 0.00252 0.00422 0.01220 0.01547 1.94902 A12 1.82630 0.00048 -0.02093 -0.00054 -0.02068 1.80562 A13 1.88860 -0.00121 -0.00783 -0.00714 -0.01448 1.87412 A14 1.88920 -0.00234 -0.00410 -0.01908 -0.02428 1.86492 A15 1.93668 0.00353 0.00528 0.02785 0.03353 1.97021 A16 1.95785 0.00335 0.01080 0.01545 0.02510 1.98295 A17 1.95051 0.00700 0.00685 0.05778 0.05520 2.00571 A18 1.98650 0.00728 0.02041 0.05334 0.06533 2.05183 A19 1.86516 0.00277 -0.01247 0.02085 0.00637 1.87152 A20 1.87223 0.00643 -0.01263 0.02981 0.01913 1.89136 A21 2.04082 -0.01075 0.03661 -0.03906 0.00377 2.04460 A22 2.00321 0.00269 0.02194 0.01297 0.03501 2.03822 A23 1.82610 0.00019 -0.01327 -0.01033 -0.02097 1.80513 A24 1.86219 -0.00173 -0.01792 -0.01583 -0.04241 1.81978 A25 1.90654 0.00022 -0.00279 0.00480 0.00134 1.90788 A26 1.85165 0.00423 -0.01635 0.02433 0.00676 1.85842 A27 2.05122 -0.01018 0.03950 -0.04755 -0.00406 2.04716 A28 1.99603 0.00147 0.01977 -0.00075 0.02102 2.01705 A29 1.82444 0.00306 -0.02868 0.01434 -0.01963 1.80481 A30 1.83898 0.00095 -0.00944 0.00273 -0.00447 1.83451 A31 1.91873 0.00051 0.00232 -0.00014 0.00240 1.92113 A32 1.91501 0.00120 0.00121 0.00184 0.00341 1.91841 A33 1.90034 -0.00231 -0.00497 0.00031 -0.00558 1.89476 A34 1.86613 -0.00112 -0.00264 -0.00420 -0.00700 1.85914 A35 1.94203 0.00103 0.00495 -0.00060 0.00448 1.94652 A36 1.92145 0.00076 -0.00076 0.00280 0.00245 1.92390 A37 1.90213 -0.00213 -0.00443 -0.00027 -0.00606 1.89607 A38 1.91283 0.00179 0.00062 0.00457 0.00573 1.91857 A39 1.92013 -0.00028 0.00266 -0.00312 -0.00017 1.91996 A40 1.94563 0.00003 0.00596 -0.00388 0.00220 1.94783 A41 1.91672 0.00170 -0.00211 0.00672 0.00531 1.92204 A42 1.86627 -0.00106 -0.00258 -0.00409 -0.00689 1.85938 A43 1.92222 -0.00909 0.10453 -0.03249 0.06930 1.99152 A44 1.81138 -0.00782 0.09415 -0.01335 0.07412 1.88550 A45 1.51359 0.02878 -0.02230 0.12459 0.08819 1.60178 A46 1.46754 0.02136 0.05561 0.10291 0.16524 1.63278 A47 2.77592 -0.02285 0.01226 -0.09217 -0.09117 2.68475 A48 1.17091 0.03001 0.09462 0.14592 0.24289 1.41380 A49 1.99073 -0.00423 0.02586 -0.01859 -0.01579 1.97493 A50 1.76431 -0.01094 -0.04239 -0.01727 -0.05444 1.70987 D1 -0.99039 0.00512 0.01421 0.02558 0.04378 -0.94661 D2 -3.12075 0.00630 0.00631 0.03102 0.03984 -3.08091 D3 1.07620 0.00015 0.01080 -0.00994 0.00272 1.07892 D4 3.06133 -0.01406 -0.01814 -0.11353 -0.13138 2.92995 D5 0.93097 -0.01289 -0.02604 -0.10809 -0.13532 0.79565 D6 -1.15527 -0.01904 -0.02155 -0.14905 -0.17244 -1.32771 D7 0.00578 0.00058 0.00134 0.00412 0.00583 0.01161 D8 -2.24942 -0.01822 -0.03935 -0.13142 -0.17298 -2.42240 D9 2.26036 0.01818 0.04183 0.13220 0.17688 2.43724 D10 0.00516 -0.00062 0.00114 -0.00334 -0.00193 0.00323 D11 3.09397 0.00397 -0.01617 0.02013 0.00417 3.09815 D12 0.93742 -0.00450 -0.02777 -0.02429 -0.05363 0.88379 D13 -1.15166 -0.00020 -0.01950 -0.00121 -0.01563 -1.16729 D14 -1.02457 0.00290 0.00062 0.01658 0.01677 -1.00780 D15 3.10206 -0.00557 -0.01098 -0.02784 -0.04103 3.06103 D16 1.01298 -0.00127 -0.00270 -0.00475 -0.00303 1.00995 D17 1.07556 0.00486 -0.00005 0.03424 0.03434 1.10990 D18 -1.08099 -0.00361 -0.01165 -0.01018 -0.02347 -1.10446 D19 3.11312 0.00070 -0.00338 0.01291 0.01453 3.12765 D20 -1.03497 0.00242 0.00122 0.01339 0.01401 -1.02096 D21 3.11473 0.00261 -0.00371 0.01547 0.01156 3.12628 D22 1.06745 0.00301 -0.00250 0.01956 0.01664 1.08409 D23 1.09058 -0.00098 0.01447 -0.00813 0.00601 1.09659 D24 -1.04291 -0.00079 0.00953 -0.00606 0.00356 -1.03934 D25 -3.09018 -0.00039 0.01074 -0.00197 0.00865 -3.08154 D26 -3.12663 -0.00134 0.00434 -0.00951 -0.00553 -3.13216 D27 1.02307 -0.00115 -0.00060 -0.00743 -0.00798 1.01509 D28 -1.02421 -0.00075 0.00062 -0.00334 -0.00290 -1.02711 D29 0.97247 -0.00439 -0.01883 -0.02281 -0.04504 0.92743 D30 -3.07441 0.01462 0.01480 0.11747 0.13282 -2.94159 D31 3.10713 -0.00612 -0.00976 -0.03178 -0.04389 3.06324 D32 -0.93975 0.01289 0.02387 0.10849 0.13397 -0.80578 D33 -1.08781 -0.00034 -0.01361 0.00728 -0.00824 -1.09605 D34 1.14850 0.01867 0.02002 0.14756 0.16963 1.31812 D35 -0.94425 0.00436 0.02623 0.01764 0.04503 -0.89921 D36 -3.10390 -0.00013 0.01398 0.00087 0.01444 -3.08946 D37 1.12899 0.00161 0.01363 0.00779 0.01759 1.14658 D38 -3.10341 0.00396 0.01088 0.01569 0.02828 -3.07513 D39 1.02012 -0.00053 -0.00137 -0.00109 -0.00231 1.01781 D40 -1.03017 0.00121 -0.00172 0.00584 0.00084 -1.02934 D41 1.07960 0.00177 0.01152 -0.00265 0.01014 1.08974 D42 -1.08006 -0.00272 -0.00073 -0.01942 -0.02046 -1.10052 D43 -3.13035 -0.00098 -0.00107 -0.01250 -0.01731 3.13553 D44 -3.10946 -0.00354 0.00538 -0.01929 -0.01343 -3.12289 D45 -1.06188 -0.00389 0.00425 -0.02339 -0.01850 -1.08038 D46 1.04210 -0.00365 0.00097 -0.01865 -0.01689 1.02521 D47 1.04658 0.00071 -0.00817 0.00510 -0.00359 1.04299 D48 3.09416 0.00036 -0.00930 0.00100 -0.00866 3.08550 D49 -1.08505 0.00060 -0.01258 0.00574 -0.00705 -1.09210 D50 -1.02332 0.00157 0.00081 0.00930 0.01004 -1.01328 D51 1.02427 0.00122 -0.00032 0.00521 0.00496 1.02923 D52 3.12825 0.00146 -0.00360 0.00994 0.00657 3.13482 D53 -0.00026 0.00136 -0.00028 0.00912 0.00904 0.00878 D54 2.07154 0.00785 -0.01011 0.04302 0.03267 2.10421 D55 -2.20972 0.01161 -0.02864 0.05480 0.02522 -2.18450 D56 -2.06957 -0.00822 0.01033 -0.04563 -0.03601 -2.10559 D57 0.00222 -0.00173 0.00049 -0.01173 -0.01238 -0.01016 D58 2.00415 0.00203 -0.01803 0.00005 -0.01983 1.98432 D59 2.19964 -0.00880 0.02553 -0.02971 -0.00075 2.19889 D60 -2.01175 -0.00231 0.01570 0.00419 0.02288 -1.98887 D61 -0.00983 0.00145 -0.00283 0.01597 0.01543 0.00561 D62 1.42190 0.01349 0.03913 0.07649 0.11351 1.53541 D63 -2.80244 0.01103 0.03543 0.07322 0.10869 -2.69375 D64 -0.67251 0.01338 0.04454 0.07502 0.11843 -0.55408 D65 -1.60621 -0.00887 -0.04423 -0.04435 -0.08898 -1.69518 D66 0.51017 -0.01255 -0.04364 -0.05664 -0.10447 0.40570 D67 2.61988 -0.00898 -0.04015 -0.04940 -0.09192 2.52796 D68 0.00658 -0.00097 0.00164 -0.00315 -0.00167 0.00491 D69 2.12015 -0.00013 0.00330 -0.00009 0.00285 2.12299 D70 -2.09794 -0.00034 0.00246 -0.00327 -0.00093 -2.09887 D71 -2.11088 -0.00072 -0.00114 -0.00280 -0.00380 -2.11468 D72 0.00269 0.00011 0.00052 0.00026 0.00072 0.00341 D73 2.06779 -0.00010 -0.00032 -0.00291 -0.00306 2.06473 D74 2.10659 -0.00047 -0.00047 0.00101 0.00051 2.10710 D75 -2.06303 0.00037 0.00119 0.00407 0.00503 -2.05800 D76 0.00207 0.00016 0.00035 0.00089 0.00125 0.00333 D77 0.83675 -0.00681 -0.08074 -0.04079 -0.12442 0.71233 D78 2.01114 0.02042 0.02376 0.09301 0.11655 2.12769 D79 -2.42782 0.03211 0.05408 0.26205 0.29998 -2.12784 D80 -0.82782 0.00626 0.08670 0.04717 0.14013 -0.68770 D81 -2.31063 -0.00425 0.00179 -0.00939 -0.00574 -2.31636 D82 2.36182 -0.00610 0.03238 -0.05949 -0.05085 2.31097 Item Value Threshold Converged? Maximum Force 0.069452 0.000450 NO RMS Force 0.012209 0.000300 NO Maximum Displacement 0.287298 0.001800 NO RMS Displacement 0.059332 0.001200 NO Predicted change in Energy=-8.664028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.335931 0.535611 0.438041 2 6 0 -1.860502 0.407404 0.139094 3 6 0 -2.721894 2.815963 0.164371 4 6 0 -3.784410 1.790349 0.459689 5 1 0 -3.738982 -0.101346 1.222584 6 1 0 -4.489370 2.011458 1.258310 7 6 0 -1.398924 1.114997 -1.177762 8 1 0 -0.302583 0.984607 -1.253000 9 6 0 -1.928745 2.568927 -1.161576 10 1 0 -1.153402 3.362348 -1.217429 11 1 0 -3.145934 3.843437 0.111526 12 1 0 -1.543634 -0.656493 0.069842 13 6 0 -1.706621 2.636880 1.339964 14 1 0 -0.879896 3.360471 1.239819 15 1 0 -2.202149 2.857405 2.301841 16 6 0 -1.184950 1.165600 1.326271 17 1 0 -0.087261 1.124768 1.222534 18 1 0 -1.429160 0.667014 2.280784 19 8 0 -1.896379 0.562155 -2.446349 20 8 0 -2.642655 2.668965 -2.367504 21 6 0 -3.102854 1.079177 -2.848498 22 1 0 -2.673853 1.469716 -3.884518 23 1 0 -4.104465 1.008673 -3.124385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510859 0.000000 3 C 2.377381 2.558083 0.000000 4 C 1.332655 2.390971 1.506000 0.000000 5 H 1.087967 2.227434 3.265726 2.040240 0.000000 6 H 2.044844 3.276672 2.228879 1.087958 2.242387 7 C 2.588146 1.564561 2.538672 2.971176 3.566093 8 H 3.501773 2.167534 3.349010 3.963034 4.372258 9 C 2.945049 2.523604 1.564687 2.584216 4.011424 10 H 3.936299 3.327437 2.160573 3.493724 4.963472 11 H 3.329327 3.668708 1.112792 2.178081 4.140950 12 H 2.183807 1.112240 3.668131 3.340673 2.540975 13 C 2.807747 2.536992 1.563608 2.410125 3.412059 14 H 3.828157 3.300574 2.201371 3.392652 4.489860 15 H 3.185897 3.285833 2.200143 2.652486 3.504405 16 C 2.410925 1.562249 2.536909 2.810422 2.852890 17 H 3.393581 2.198372 3.304715 3.833255 3.852067 18 H 2.654947 2.200066 3.281516 3.182055 2.654325 19 O 3.223774 2.590318 3.546404 3.676708 4.158904 20 O 3.592062 3.465466 2.537376 3.173104 4.665327 21 C 3.339330 3.304607 3.498419 3.451723 4.286257 22 H 4.471623 4.240224 4.267105 4.495362 5.448415 23 H 3.674957 4.005894 3.999214 3.682260 4.501317 6 7 8 9 10 6 H 0.000000 7 C 4.035956 0.000000 8 H 4.989016 1.106628 0.000000 9 C 3.566990 1.547541 2.272186 0.000000 10 H 4.368394 2.261071 2.525630 1.110763 0.000000 11 H 2.544814 3.486932 4.256698 2.174101 2.442898 12 H 4.148226 2.171551 2.446085 3.473907 4.237975 13 C 2.853333 2.957997 3.380057 2.512301 2.715255 14 H 3.853373 3.340097 3.491729 2.737394 2.472423 15 H 2.652539 3.973511 4.444391 3.486147 3.706763 16 C 3.411640 2.513668 2.732026 2.951599 3.361116 17 H 4.490665 2.735320 2.488831 3.340754 3.478051 18 H 3.495407 3.487569 3.722589 3.964429 4.424744 19 O 4.748534 1.470513 2.035370 2.383028 3.146957 20 O 4.121795 2.318872 3.091135 1.404969 2.005325 21 C 4.433672 2.386633 3.224294 2.538423 3.416668 22 H 5.480718 3.012938 3.575351 3.029499 3.606548 23 H 4.512399 3.334756 4.237566 3.319755 4.229071 11 12 13 14 15 11 H 0.000000 12 H 4.776869 0.000000 13 C 2.244206 3.533565 0.000000 14 H 2.577059 4.236201 1.103217 0.000000 15 H 2.580788 4.214610 1.104258 1.768987 0.000000 16 C 3.534384 2.242163 1.561087 2.217654 2.201961 17 H 4.240399 2.573444 2.218694 2.372117 2.939334 18 H 4.212203 2.579349 2.200568 2.939389 2.322879 19 O 4.344068 2.817933 4.321650 4.738317 5.282705 20 O 2.788954 4.266986 3.823938 4.074099 4.693861 21 C 4.050276 3.736365 4.681786 5.182682 5.522622 22 H 4.671807 4.629808 5.439947 5.749093 6.357611 23 H 4.407470 4.419697 5.322699 5.913974 6.039913 16 17 18 19 20 16 C 0.000000 17 H 1.103336 0.000000 18 H 1.104229 1.769216 0.000000 19 O 3.886249 4.129181 4.751323 0.000000 20 O 4.246055 4.669363 5.204513 2.236469 0.000000 21 C 4.595054 5.066476 5.411161 1.372814 1.723533 22 H 5.427858 5.735105 6.340705 1.869884 1.934038 23 H 5.325085 5.920060 6.040682 2.352607 2.338018 21 22 23 21 C 0.000000 22 H 1.187392 0.000000 23 H 1.041302 1.684344 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 0.793852 -0.712853 1.435872 2 6 0 0.653861 -1.286162 0.045039 3 6 0 0.767293 1.268248 0.121919 4 6 0 0.861375 0.617462 1.476785 5 1 0 1.476706 -1.220490 2.113873 6 1 0 1.590224 1.018098 2.178156 7 6 0 -0.544315 -0.709632 -0.779484 8 1 0 -0.505513 -1.174547 -1.782964 9 6 0 -0.476030 0.835395 -0.723676 10 1 0 -0.383063 1.346916 -1.705255 11 1 0 0.746283 2.378118 0.199726 12 1 0 0.539052 -2.392307 0.063458 13 6 0 2.032381 0.735002 -0.626459 14 1 0 2.081879 1.165833 -1.640866 15 1 0 2.946485 1.063147 -0.100987 16 6 0 1.964314 -0.824022 -0.668937 17 1 0 1.981926 -1.203312 -1.704880 18 1 0 2.844072 -1.256701 -0.160866 19 8 0 -1.899576 -1.029747 -0.307040 20 8 0 -1.743339 1.200225 -0.239152 21 6 0 -2.393954 -0.145305 0.619227 22 1 0 -3.341978 0.129974 -0.040602 23 1 0 -2.785402 0.112646 1.549033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439995 1.0957126 1.0150605 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4731824500 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.009212 -0.004684 -0.002510 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.163412516474E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0004 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 0.019676048 -0.008291303 0.023820724 2 6 -0.000485411 -0.015973317 -0.018172539 3 6 -0.009066042 0.013422267 -0.014085113 4 6 0.012531278 0.015762168 0.024018764 5 1 -0.006943286 -0.021305084 -0.017732520 6 1 -0.019372640 0.012150609 -0.017587004 7 6 -0.006659062 -0.010390210 0.016249193 8 1 -0.001206695 0.001629070 -0.008534295 9 6 -0.003702228 -0.001458722 -0.001464569 10 1 0.002985841 -0.002591435 -0.004616110 11 1 0.001240309 -0.001113638 0.002694271 12 1 -0.000326637 0.000983110 0.003513935 13 6 0.003669891 -0.005276648 -0.003827523 14 1 -0.000394518 -0.001712406 0.000236856 15 1 0.000878487 0.000260984 -0.001052327 16 6 0.000658590 0.007210181 -0.004332563 17 1 -0.001237746 0.001367065 0.000621795 18 1 0.000656547 0.000031726 -0.001204142 19 8 -0.003190791 -0.036226187 0.035610858 20 8 -0.043657454 -0.036933576 -0.001858499 21 6 0.083073913 0.120753263 -0.049839157 22 1 -0.014883928 -0.015308789 -0.000192359 23 1 -0.014244466 -0.016989131 0.037732324 ------------------------------------------------------------------- Cartesian Forces: Max 0.120753263 RMS 0.023347519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054853126 RMS 0.009256969 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= -9.04D-02 DEPred=-8.66D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-01 DXNew= 8.4853D-01 2.6176D+00 Trust test= 1.04D+00 RLast= 8.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00705 0.00826 0.00989 0.01337 Eigenvalues --- 0.01841 0.02167 0.02185 0.02950 0.03290 Eigenvalues --- 0.03712 0.04239 0.04679 0.04706 0.04764 Eigenvalues --- 0.05025 0.05080 0.05199 0.05560 0.05781 Eigenvalues --- 0.06604 0.07234 0.07341 0.07729 0.07744 Eigenvalues --- 0.08008 0.08203 0.08773 0.09378 0.09576 Eigenvalues --- 0.10004 0.10530 0.11967 0.12546 0.13534 Eigenvalues --- 0.15181 0.17657 0.18278 0.21667 0.23833 Eigenvalues --- 0.25860 0.27365 0.27393 0.27713 0.27793 Eigenvalues --- 0.29516 0.29825 0.30741 0.31415 0.31461 Eigenvalues --- 0.31486 0.31568 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31998 0.35017 0.36974 Eigenvalues --- 0.37257 0.40051 0.47575 RFO step: Lambda=-6.37804503D-02 EMin= 4.98979872D-03 Quartic linear search produced a step of 0.74953. Iteration 1 RMS(Cart)= 0.06137608 RMS(Int)= 0.03302520 Iteration 2 RMS(Cart)= 0.02457406 RMS(Int)= 0.01470959 Iteration 3 RMS(Cart)= 0.00704632 RMS(Int)= 0.01279343 Iteration 4 RMS(Cart)= 0.00054433 RMS(Int)= 0.01278472 Iteration 5 RMS(Cart)= 0.00002782 RMS(Int)= 0.01278468 Iteration 6 RMS(Cart)= 0.00000276 RMS(Int)= 0.01278468 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01278468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85511 -0.00149 -0.01683 0.00571 -0.01138 2.84373 R2 2.51835 0.03163 -0.06806 0.12123 0.05471 2.57306 R3 2.05596 0.00226 -0.00984 0.00728 -0.00256 2.05340 R4 2.95659 -0.01075 -0.02809 -0.00898 -0.04097 2.91562 R5 2.10183 -0.00125 -0.00825 0.00065 -0.00759 2.09424 R6 2.95222 0.00096 0.01707 -0.00266 0.01410 2.96632 R7 2.84593 0.00054 -0.00721 0.00694 0.00129 2.84721 R8 2.95683 -0.00750 -0.02065 -0.00100 -0.01919 2.93764 R9 2.10287 -0.00163 -0.00712 -0.00158 -0.00870 2.09417 R10 2.95479 0.00114 0.01989 -0.00447 0.01611 2.97090 R11 2.05594 0.00211 -0.00947 0.00654 -0.00293 2.05301 R12 2.09122 -0.00081 -0.01597 0.00820 -0.00778 2.08345 R13 2.92443 0.00893 -0.01246 0.04185 0.00841 2.93284 R14 2.77887 -0.01889 -0.04592 -0.01738 -0.07369 2.70518 R15 2.09904 0.00047 -0.01015 0.00847 -0.00168 2.09736 R16 2.65501 -0.00209 -0.06023 0.03826 -0.02119 2.63381 R17 2.08478 -0.00144 -0.01040 -0.00030 -0.01071 2.07407 R18 2.08675 -0.00126 -0.00911 -0.00056 -0.00968 2.07707 R19 2.95003 0.00259 0.02792 -0.00840 0.02010 2.97013 R20 2.08500 -0.00134 -0.01022 -0.00008 -0.01030 2.07470 R21 2.08669 -0.00120 -0.00931 -0.00019 -0.00950 2.07719 R22 2.59424 0.00582 -0.18197 0.14085 -0.02317 2.57107 R23 3.25700 -0.05485 -0.24713 -0.19669 -0.43141 2.82559 R24 2.24385 -0.01024 0.03314 -0.03092 0.00221 2.24606 R25 1.96778 0.00485 -0.01697 0.02120 0.00422 1.97200 A1 1.99517 -0.00316 0.01663 -0.01317 0.00132 1.99649 A2 2.04292 0.00097 0.04430 0.00343 0.03235 2.07527 A3 1.99856 0.00961 0.04452 0.05203 0.08411 2.08268 A4 2.00013 0.00002 0.00958 -0.01014 -0.00236 1.99776 A5 1.95164 -0.00231 0.00620 -0.00593 -0.00173 1.94990 A6 1.80363 0.00301 -0.01002 0.01081 0.00330 1.80693 A7 1.87146 0.00125 -0.00683 0.01029 0.00722 1.87868 A8 1.86767 -0.00576 -0.02425 -0.01134 -0.03928 1.82840 A9 1.96964 0.00379 0.02570 0.00581 0.03193 2.00157 A10 2.00015 -0.00041 0.00834 -0.01393 -0.00429 1.99586 A11 1.94902 -0.00082 0.01159 -0.00313 0.00656 1.95558 A12 1.80562 0.00170 -0.01550 0.00863 -0.00617 1.79945 A13 1.87412 0.00010 -0.01085 0.00475 -0.00527 1.86886 A14 1.86492 -0.00396 -0.01820 -0.00078 -0.02110 1.84382 A15 1.97021 0.00344 0.02513 0.00451 0.03032 2.00053 A16 1.98295 -0.00204 0.01881 -0.00767 0.01000 1.99295 A17 2.00571 0.00835 0.04138 0.04839 0.07464 2.08036 A18 2.05183 0.00135 0.04896 0.00070 0.03393 2.08576 A19 1.87152 0.00256 0.00477 0.01600 0.01683 1.88835 A20 1.89136 0.00503 0.01434 0.01456 0.03758 1.92894 A21 2.04460 -0.00784 0.00283 -0.03156 -0.01994 2.02466 A22 2.03822 -0.00001 0.02624 -0.00496 0.01515 2.05337 A23 1.80513 -0.00041 -0.01572 0.00205 -0.00789 1.79724 A24 1.81978 -0.00023 -0.03179 0.00024 -0.04796 1.77181 A25 1.90788 0.00018 0.00100 -0.00273 -0.00476 1.90312 A26 1.85842 0.00413 0.00507 0.01740 0.02087 1.87929 A27 2.04716 -0.01421 -0.00304 -0.05675 -0.05089 1.99626 A28 2.01705 -0.00312 0.01576 -0.02230 -0.00182 2.01523 A29 1.80481 0.01018 -0.01472 0.05479 0.03054 1.83535 A30 1.83451 0.00196 -0.00335 0.00557 0.00324 1.83775 A31 1.92113 -0.00051 0.00180 -0.00164 -0.00007 1.92106 A32 1.91841 -0.00078 0.00255 -0.00357 -0.00021 1.91821 A33 1.89476 0.00297 -0.00418 0.01624 0.01114 1.90590 A34 1.85914 0.00043 -0.00524 0.00272 -0.00269 1.85645 A35 1.94652 -0.00237 0.00336 -0.01115 -0.00790 1.93862 A36 1.92390 0.00018 0.00184 -0.00309 -0.00064 1.92326 A37 1.89607 0.00219 -0.00454 0.01331 0.00678 1.90285 A38 1.91857 0.00041 0.00430 0.00113 0.00668 1.92525 A39 1.91996 -0.00119 -0.00012 -0.00388 -0.00402 1.91594 A40 1.94783 -0.00250 0.00165 -0.01165 -0.01078 1.93705 A41 1.92204 0.00074 0.00398 -0.00166 0.00426 1.92629 A42 1.85938 0.00029 -0.00516 0.00235 -0.00315 1.85623 A43 1.99152 -0.02230 0.05195 -0.08322 -0.01357 1.97795 A44 1.88550 -0.01496 0.05556 -0.03786 0.02335 1.90885 A45 1.60178 0.03447 0.06610 0.12695 0.15923 1.76102 A46 1.63278 0.01622 0.12386 0.08241 0.19334 1.82612 A47 2.68475 -0.03708 -0.06833 -0.16340 -0.24336 2.44138 A48 1.41380 0.02022 0.18205 0.11170 0.27867 1.69246 A49 1.97493 -0.00295 -0.01184 -0.00948 -0.11440 1.86054 A50 1.70987 0.00294 -0.04080 0.05371 0.04317 1.75304 D1 -0.94661 0.00179 0.03281 -0.00550 0.03238 -0.91423 D2 -3.08091 0.00193 0.02986 -0.00682 0.02590 -3.05501 D3 1.07892 -0.00325 0.00204 -0.01733 -0.01372 1.06520 D4 2.92995 -0.01149 -0.09847 -0.08011 -0.17632 2.75363 D5 0.79565 -0.01134 -0.10143 -0.08143 -0.18280 0.61285 D6 -1.32771 -0.01653 -0.12925 -0.09194 -0.22242 -1.55013 D7 0.01161 0.00039 0.00437 -0.00094 0.00419 0.01580 D8 -2.42240 -0.00947 -0.12965 -0.05150 -0.18670 -2.60910 D9 2.43724 0.00978 0.13257 0.05177 0.19149 2.62872 D10 0.00323 -0.00008 -0.00145 0.00120 0.00059 0.00382 D11 3.09815 0.00506 0.00313 0.02105 0.02286 3.12101 D12 0.88379 0.00021 -0.04020 0.00752 -0.03407 0.84972 D13 -1.16729 0.00175 -0.01172 0.01651 0.01299 -1.15430 D14 -1.00780 0.00303 0.01257 0.01423 0.02454 -0.98326 D15 3.06103 -0.00182 -0.03075 0.00070 -0.03240 3.02863 D16 1.00995 -0.00028 -0.00227 0.00969 0.01466 1.02461 D17 1.10990 0.00503 0.02574 0.02049 0.04440 1.15430 D18 -1.10446 0.00018 -0.01759 0.00696 -0.01253 -1.11699 D19 3.12765 0.00172 0.01089 0.01596 0.03453 -3.12101 D20 -1.02096 -0.00072 0.01050 -0.00048 0.00861 -1.01236 D21 3.12628 0.00070 0.00866 0.00464 0.01333 3.13962 D22 1.08409 0.00082 0.01247 0.00341 0.01560 1.09969 D23 1.09659 -0.00186 0.00451 -0.01192 -0.01009 1.08650 D24 -1.03934 -0.00043 0.00267 -0.00680 -0.00536 -1.04471 D25 -3.08154 -0.00032 0.00648 -0.00803 -0.00310 -3.08463 D26 -3.13216 -0.00184 -0.00415 -0.00325 -0.00901 -3.14117 D27 1.01509 -0.00042 -0.00598 0.00188 -0.00428 1.01081 D28 -1.02711 -0.00030 -0.00217 0.00064 -0.00201 -1.02912 D29 0.92743 -0.00060 -0.03376 0.01760 -0.01922 0.90821 D30 -2.94159 0.01248 0.09956 0.08992 0.18978 -2.75181 D31 3.06324 -0.00143 -0.03290 0.01087 -0.02434 3.03890 D32 -0.80578 0.01165 0.10042 0.08319 0.18466 -0.62111 D33 -1.09605 0.00330 -0.00617 0.01994 0.01184 -1.08421 D34 1.31812 0.01638 0.12714 0.09226 0.22084 1.53896 D35 -0.89921 -0.00269 0.03375 -0.03013 0.00567 -0.89354 D36 -3.08946 -0.00163 0.01082 -0.01231 -0.00265 -3.09212 D37 1.14658 0.00136 0.01318 0.00183 0.00876 1.15534 D38 -3.07513 -0.00141 0.02120 -0.02002 0.00417 -3.07096 D39 1.01781 -0.00035 -0.00173 -0.00221 -0.00416 1.01365 D40 -1.02934 0.00264 0.00063 0.01194 0.00726 -1.02208 D41 1.08974 -0.00335 0.00760 -0.02751 -0.01713 1.07261 D42 -1.10052 -0.00228 -0.01533 -0.00970 -0.02545 -1.12597 D43 3.13553 0.00070 -0.01297 0.00445 -0.01404 3.12149 D44 -3.12289 -0.00105 -0.01006 -0.00542 -0.01445 -3.13733 D45 -1.08038 -0.00130 -0.01387 -0.00520 -0.01789 -1.09827 D46 1.02521 0.00028 -0.01266 -0.00108 -0.01183 1.01339 D47 1.04299 0.00040 -0.00269 0.00655 0.00286 1.04585 D48 3.08550 0.00016 -0.00649 0.00676 -0.00059 3.08491 D49 -1.09210 0.00174 -0.00528 0.01089 0.00547 -1.08662 D50 -1.01328 0.00086 0.00752 -0.00132 0.00605 -1.00723 D51 1.02923 0.00061 0.00372 -0.00110 0.00261 1.03184 D52 3.13482 0.00219 0.00493 0.00302 0.00867 -3.13969 D53 0.00878 0.00207 0.00677 0.01434 0.02076 0.02954 D54 2.10421 0.00545 0.02449 0.01971 0.04310 2.14731 D55 -2.18450 0.01277 0.01891 0.05043 0.06581 -2.11869 D56 -2.10559 -0.00527 -0.02699 -0.01481 -0.04518 -2.15077 D57 -0.01016 -0.00189 -0.00928 -0.00944 -0.02284 -0.03300 D58 1.98432 0.00542 -0.01486 0.02128 -0.00013 1.98419 D59 2.19889 -0.00462 -0.00056 -0.01502 -0.01135 2.18754 D60 -1.98887 -0.00123 0.01715 -0.00965 0.01099 -1.97788 D61 0.00561 0.00608 0.01157 0.02107 0.03371 0.03931 D62 1.53541 0.01621 0.08508 0.09423 0.16438 1.69979 D63 -2.69375 0.01489 0.08146 0.09861 0.16921 -2.52454 D64 -0.55408 0.01459 0.08877 0.09407 0.16242 -0.39166 D65 -1.69518 -0.00826 -0.06669 -0.04110 -0.11083 -1.80601 D66 0.40570 -0.00875 -0.07830 -0.03697 -0.12441 0.28129 D67 2.52796 -0.00667 -0.06890 -0.03423 -0.11031 2.41765 D68 0.00491 -0.00048 -0.00125 -0.00104 -0.00325 0.00165 D69 2.12299 -0.00010 0.00213 0.00187 0.00272 2.12572 D70 -2.09887 -0.00083 -0.00070 -0.00358 -0.00519 -2.10406 D71 -2.11468 -0.00032 -0.00285 -0.00275 -0.00554 -2.12022 D72 0.00341 0.00006 0.00054 0.00016 0.00044 0.00385 D73 2.06473 -0.00068 -0.00229 -0.00529 -0.00748 2.05725 D74 2.10710 0.00052 0.00038 0.00286 0.00312 2.11022 D75 -2.05800 0.00090 0.00377 0.00577 0.00910 -2.04890 D76 0.00333 0.00017 0.00094 0.00032 0.00118 0.00451 D77 0.71233 -0.00380 -0.09326 -0.05556 -0.15997 0.55236 D78 2.12769 0.01881 0.08736 0.06552 0.17441 2.30210 D79 -2.12784 0.02380 0.22485 0.21477 0.36161 -1.76623 D80 -0.68770 0.00662 0.10503 0.05962 0.18205 -0.50565 D81 -2.31636 -0.00485 -0.00430 -0.00639 -0.04664 -2.36300 D82 2.31097 -0.01683 -0.03811 -0.11276 -0.19056 2.12041 Item Value Threshold Converged? Maximum Force 0.054853 0.000450 NO RMS Force 0.009257 0.000300 NO Maximum Displacement 0.515472 0.001800 NO RMS Displacement 0.077859 0.001200 NO Predicted change in Energy=-8.495046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315087 0.501293 0.459669 2 6 0 -1.846125 0.372660 0.159451 3 6 0 -2.731457 2.817725 0.145526 4 6 0 -3.778107 1.781748 0.463899 5 1 0 -3.786430 -0.237245 1.102416 6 1 0 -4.609050 2.042658 1.113317 7 6 0 -1.391904 1.090796 -1.128353 8 1 0 -0.303901 0.948846 -1.236205 9 6 0 -1.935384 2.544141 -1.161378 10 1 0 -1.166955 3.338822 -1.260493 11 1 0 -3.165365 3.833468 0.055687 12 1 0 -1.535087 -0.688049 0.080012 13 6 0 -1.695568 2.649152 1.316045 14 1 0 -0.872424 3.365233 1.196544 15 1 0 -2.174633 2.885445 2.276652 16 6 0 -1.161819 1.170861 1.325036 17 1 0 -0.069853 1.146420 1.213852 18 1 0 -1.385807 0.689078 2.287302 19 8 0 -1.907882 0.564730 -2.355655 20 8 0 -2.697135 2.621992 -2.325948 21 6 0 -2.994113 1.241431 -2.817476 22 1 0 -2.757031 1.442627 -3.964644 23 1 0 -4.033440 1.154251 -2.851609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504835 0.000000 3 C 2.409391 2.600452 0.000000 4 C 1.361605 2.410555 1.506681 0.000000 5 H 1.086613 2.241864 3.370675 2.117571 0.000000 6 H 2.115987 3.366379 2.250045 1.086408 2.423795 7 C 2.562803 1.542879 2.529714 2.950703 3.531824 8 H 3.484757 2.158309 3.360791 3.956537 4.359354 9 C 2.950356 2.543204 1.554535 2.572625 4.035746 10 H 3.952847 3.357920 2.167048 3.495157 5.023270 11 H 3.359911 3.705179 1.108188 2.179827 4.248772 12 H 2.174184 1.108224 3.704868 3.358334 2.513381 13 C 2.823034 2.557889 1.572132 2.411538 3.570523 14 H 3.835588 3.313480 2.204633 3.389275 4.634451 15 H 3.207217 3.302203 2.203711 2.659953 3.705120 16 C 2.415313 1.569709 2.562649 2.821294 2.986788 17 H 3.393600 2.205812 3.319445 3.836302 3.967353 18 H 2.664136 2.199946 3.305921 3.200285 2.832846 19 O 3.148063 2.523185 3.465569 3.595659 4.016263 20 O 3.555122 3.458456 2.479450 3.107693 4.595158 21 C 3.374983 3.306771 3.366463 3.416726 4.263779 22 H 4.557641 4.356919 4.334172 4.557367 5.436611 23 H 3.450645 3.802856 3.666759 3.384013 4.198999 6 7 8 9 10 6 H 0.000000 7 C 4.034991 0.000000 8 H 5.025035 1.102512 0.000000 9 C 3.546014 1.551990 2.283047 0.000000 10 H 4.377560 2.263113 2.541148 1.109876 0.000000 11 H 2.531759 3.474099 4.263567 2.157884 2.443491 12 H 4.239544 2.155212 2.434681 3.485447 4.260066 13 C 2.982836 2.914750 3.367752 2.491218 2.719122 14 H 3.964657 3.293640 3.475688 2.713645 2.474768 15 H 2.826663 3.927784 4.426084 3.463204 3.705721 16 C 3.562058 2.465454 2.710215 2.943901 3.374173 17 H 4.627921 2.690136 2.469127 3.327994 3.483194 18 H 3.687779 3.439202 3.695010 3.954325 4.433496 19 O 4.638356 1.431520 1.993356 2.311952 3.073099 20 O 3.977385 2.341457 3.116813 1.393753 1.997621 21 C 4.324479 2.333002 3.134209 2.358097 3.187750 22 H 5.438354 3.167318 3.702168 3.121977 3.665560 23 H 4.103807 3.154576 4.069544 3.031586 3.939637 11 12 13 14 15 11 H 0.000000 12 H 4.806508 0.000000 13 C 2.269671 3.562365 0.000000 14 H 2.603531 4.256156 1.097551 0.000000 15 H 2.610169 4.243125 1.099138 1.758573 0.000000 16 C 3.565798 2.268250 1.571723 2.217100 2.207071 17 H 4.259550 2.607255 2.216212 2.359566 2.929821 18 H 4.246659 2.605934 2.209340 2.935153 2.333749 19 O 4.252115 2.764219 4.227443 4.640378 5.187981 20 O 2.712766 4.253865 3.777299 4.036078 4.639650 21 C 3.873377 3.774531 4.555644 5.012430 5.415208 22 H 4.695309 4.732037 5.519791 5.821170 6.432316 23 H 4.047731 4.269689 5.006967 5.591780 5.722872 16 17 18 19 20 16 C 0.000000 17 H 1.097884 0.000000 18 H 1.099200 1.758747 0.000000 19 O 3.804141 4.056857 4.673871 0.000000 20 O 4.218134 4.648667 5.170862 2.203663 0.000000 21 C 4.530197 4.981157 5.380567 1.360551 1.495240 22 H 5.531661 5.841702 6.444759 2.020050 2.019855 23 H 5.068614 5.677856 5.799548 2.260864 2.053361 21 22 23 21 C 0.000000 22 H 1.188563 0.000000 23 H 1.043536 1.717914 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 0.818353 -0.648060 1.470057 2 6 0 0.692675 -1.298491 0.118883 3 6 0 0.695213 1.301278 0.059354 4 6 0 0.831179 0.713150 1.439827 5 1 0 1.360829 -1.168139 2.254891 6 1 0 1.387226 1.254887 2.199837 7 6 0 -0.492359 -0.789101 -0.727691 8 1 0 -0.474297 -1.314742 -1.696663 9 6 0 -0.517478 0.762520 -0.750398 10 1 0 -0.482118 1.225644 -1.758411 11 1 0 0.604913 2.405491 0.084677 12 1 0 0.597966 -2.399605 0.200965 13 6 0 1.972845 0.765441 -0.683703 14 1 0 1.990660 1.135562 -1.716811 15 1 0 2.878872 1.155880 -0.199166 16 6 0 1.971692 -0.805835 -0.646226 17 1 0 1.992886 -1.223353 -1.661401 18 1 0 2.873965 -1.177113 -0.139969 19 8 0 -1.798319 -1.088763 -0.223786 20 8 0 -1.760508 1.114572 -0.227440 21 6 0 -2.353788 -0.063360 0.477002 22 1 0 -3.451981 0.042219 0.034840 23 1 0 -2.518296 0.231536 1.464393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0510588 1.1329509 1.0392634 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.9223607818 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.025876 0.000066 -0.013450 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612049802064E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9984 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 -0.002207887 0.024673099 0.019946123 2 6 -0.001775973 -0.005652517 -0.003054399 3 6 -0.004037648 0.002687760 -0.001164143 4 6 0.016059896 -0.019976551 0.017952020 5 1 -0.002992227 -0.009081680 -0.016142279 6 1 -0.008326545 0.005647210 -0.016445085 7 6 -0.001216777 0.003693822 0.009005004 8 1 0.003574229 0.003715527 -0.004767583 9 6 0.012346859 0.004636799 0.024375025 10 1 0.003086014 -0.001578206 -0.003527920 11 1 0.000844722 0.000635113 0.005353917 12 1 0.001440235 -0.000359112 0.005262866 13 6 0.001360645 -0.008888482 -0.006120805 14 1 0.001570234 -0.000021633 -0.000255439 15 1 -0.000697973 -0.000029873 0.000649737 16 6 -0.004269457 0.008572942 -0.004956799 17 1 0.001127787 0.000857015 -0.000169113 18 1 -0.000596167 -0.000167705 0.000838707 19 8 0.010570039 -0.054740179 0.006063044 20 8 -0.026067987 0.004323837 -0.014548937 21 6 0.018998098 0.076924100 -0.066524912 22 1 -0.001780665 -0.012395055 0.021425407 23 1 -0.017009454 -0.023476232 0.026805564 ------------------------------------------------------------------- Cartesian Forces: Max 0.076924100 RMS 0.017427363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033885068 RMS 0.006686957 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= -7.75D-02 DEPred=-8.50D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 1.4270D+00 3.2189D+00 Trust test= 9.13D-01 RLast= 1.07D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00636 0.00809 0.01003 0.01034 Eigenvalues --- 0.01416 0.02142 0.02778 0.03308 0.03683 Eigenvalues --- 0.04104 0.04163 0.04583 0.04679 0.04808 Eigenvalues --- 0.04997 0.05064 0.05151 0.05589 0.06304 Eigenvalues --- 0.06768 0.07516 0.07589 0.07812 0.07838 Eigenvalues --- 0.08223 0.08287 0.08778 0.09553 0.10012 Eigenvalues --- 0.10939 0.11692 0.12236 0.12684 0.14272 Eigenvalues --- 0.14508 0.17644 0.18252 0.19952 0.23780 Eigenvalues --- 0.25933 0.27351 0.27437 0.27593 0.28239 Eigenvalues --- 0.29458 0.29831 0.30775 0.31421 0.31461 Eigenvalues --- 0.31495 0.31570 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.32138 0.36540 0.37172 Eigenvalues --- 0.37324 0.38333 0.51017 RFO step: Lambda=-3.46494344D-02 EMin= 4.96806427D-03 Quartic linear search produced a step of 0.33519. Iteration 1 RMS(Cart)= 0.07500368 RMS(Int)= 0.00999463 Iteration 2 RMS(Cart)= 0.00886339 RMS(Int)= 0.00555769 Iteration 3 RMS(Cart)= 0.00020259 RMS(Int)= 0.00555333 Iteration 4 RMS(Cart)= 0.00000379 RMS(Int)= 0.00555333 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00555333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84373 0.00198 -0.00382 0.00173 -0.00162 2.84210 R2 2.57306 -0.01169 0.01834 -0.08142 -0.06107 2.51199 R3 2.05340 -0.00208 -0.00086 -0.00804 -0.00890 2.04450 R4 2.91562 0.00172 -0.01373 0.00375 -0.01189 2.90373 R5 2.09424 0.00037 -0.00254 0.00118 -0.00137 2.09287 R6 2.96632 -0.00220 0.00473 -0.00911 -0.00475 2.96157 R7 2.84721 0.00036 0.00043 -0.00253 -0.00085 2.84636 R8 2.93764 -0.00064 -0.00643 -0.00455 -0.01011 2.92753 R9 2.09417 -0.00018 -0.00292 -0.00006 -0.00298 2.09119 R10 2.97090 -0.00435 0.00540 -0.01698 -0.01154 2.95936 R11 2.05301 -0.00211 -0.00098 -0.00781 -0.00879 2.04422 R12 2.08345 0.00352 -0.00261 0.00966 0.00706 2.09050 R13 2.93284 0.00639 0.00282 0.01862 0.01398 2.94682 R14 2.70518 0.01222 -0.02470 0.02574 -0.00201 2.70317 R15 2.09736 0.00132 -0.00056 0.00215 0.00159 2.09895 R16 2.63381 0.02487 -0.00710 0.05097 0.04335 2.67716 R17 2.07407 0.00119 -0.00359 0.00462 0.00103 2.07510 R18 2.07707 0.00087 -0.00324 0.00358 0.00033 2.07740 R19 2.97013 -0.00705 0.00674 -0.02648 -0.02022 2.94991 R20 2.07470 0.00112 -0.00345 0.00432 0.00086 2.07556 R21 2.07719 0.00093 -0.00319 0.00367 0.00049 2.07768 R22 2.57107 0.03174 -0.00777 0.10286 0.10167 2.67274 R23 2.82559 -0.00184 -0.14461 0.07112 -0.07007 2.75553 R24 2.24606 -0.02313 0.00074 -0.06701 -0.06627 2.17979 R25 1.97200 0.01803 0.00142 0.04742 0.04884 2.02083 A1 1.99649 0.00091 0.00044 0.00927 0.00829 2.00479 A2 2.07527 -0.00068 0.01084 0.01707 0.01666 2.09192 A3 2.08268 0.00289 0.02819 0.03135 0.04989 2.13257 A4 1.99776 -0.00194 -0.00079 -0.02602 -0.02742 1.97034 A5 1.94990 0.00119 -0.00058 0.00532 0.00387 1.95377 A6 1.80693 -0.00007 0.00110 0.01278 0.01499 1.82192 A7 1.87868 -0.00078 0.00242 0.00416 0.00780 1.88648 A8 1.82840 0.00180 -0.01316 0.01251 -0.00166 1.82674 A9 2.00157 -0.00021 0.01070 -0.00964 0.00088 2.00245 A10 1.99586 -0.00275 -0.00144 -0.02868 -0.02920 1.96666 A11 1.95558 0.00087 0.00220 0.00289 0.00413 1.95971 A12 1.79945 0.00087 -0.00207 0.01837 0.01652 1.81597 A13 1.86886 -0.00034 -0.00177 0.00685 0.00502 1.87388 A14 1.84382 0.00163 -0.00707 0.00658 -0.00084 1.84298 A15 2.00053 -0.00032 0.01016 -0.00717 0.00294 2.00347 A16 1.99295 0.00196 0.00335 0.01301 0.01551 2.00846 A17 2.08036 0.00314 0.02502 0.03249 0.04714 2.12750 A18 2.08576 -0.00205 0.01137 0.01059 0.01044 2.09620 A19 1.88835 0.00540 0.00564 0.02883 0.03395 1.92231 A20 1.92894 -0.00347 0.01260 -0.01590 0.00025 1.92919 A21 2.02466 -0.00613 -0.00668 -0.04485 -0.04936 1.97530 A22 2.05337 -0.00197 0.00508 -0.02447 -0.02268 2.03070 A23 1.79724 -0.00222 -0.00264 -0.00499 -0.00540 1.79184 A24 1.77181 0.00785 -0.01608 0.05798 0.03750 1.80932 A25 1.90312 -0.00019 -0.00160 0.00057 -0.00277 1.90035 A26 1.87929 0.00381 0.00700 0.03096 0.03799 1.91727 A27 1.99626 -0.00870 -0.01706 -0.04280 -0.05601 1.94025 A28 2.01523 -0.00215 -0.00061 -0.01161 -0.01085 2.00438 A29 1.83535 0.00516 0.01024 0.01174 0.01857 1.85392 A30 1.83775 0.00149 0.00108 0.00762 0.00889 1.84663 A31 1.92106 0.00030 -0.00002 0.00392 0.00376 1.92482 A32 1.91821 -0.00054 -0.00007 -0.00330 -0.00304 1.91516 A33 1.90590 0.00088 0.00373 0.00008 0.00354 1.90945 A34 1.85645 0.00042 -0.00090 0.00338 0.00243 1.85887 A35 1.93862 -0.00004 -0.00265 -0.00028 -0.00298 1.93564 A36 1.92326 -0.00105 -0.00021 -0.00381 -0.00384 1.91943 A37 1.90285 0.00122 0.00227 0.00381 0.00538 1.90823 A38 1.92525 -0.00004 0.00224 0.00256 0.00529 1.93054 A39 1.91594 -0.00028 -0.00135 -0.00268 -0.00408 1.91186 A40 1.93705 0.00002 -0.00361 -0.00008 -0.00407 1.93298 A41 1.92629 -0.00142 0.00143 -0.00656 -0.00436 1.92193 A42 1.85623 0.00045 -0.00105 0.00278 0.00160 1.85783 A43 1.97795 -0.01578 -0.00455 -0.07084 -0.06773 1.91022 A44 1.90885 -0.00912 0.00783 -0.03761 -0.02745 1.88141 A45 1.76102 0.01570 0.05337 0.05042 0.08945 1.85047 A46 1.82612 0.00068 0.06481 -0.01198 0.03615 1.86226 A47 2.44138 -0.03389 -0.08157 -0.17438 -0.26337 2.17801 A48 1.69246 0.01105 0.09341 0.06528 0.14683 1.83930 A49 1.86054 0.00522 -0.03835 0.04851 -0.02656 1.83398 A50 1.75304 0.01556 0.01447 0.10029 0.12159 1.87463 D1 -0.91423 -0.00350 0.01085 -0.02635 -0.01444 -0.92866 D2 -3.05501 -0.00193 0.00868 -0.01625 -0.00712 -3.06213 D3 1.06520 -0.00229 -0.00460 -0.01573 -0.02023 1.04497 D4 2.75363 -0.01025 -0.05910 -0.14363 -0.20151 2.55212 D5 0.61285 -0.00868 -0.06127 -0.13353 -0.19420 0.41866 D6 -1.55013 -0.00904 -0.07455 -0.13301 -0.20731 -1.75743 D7 0.01580 -0.00057 0.00141 -0.00644 -0.00473 0.01107 D8 -2.60910 -0.00574 -0.06258 -0.11636 -0.18356 -2.79266 D9 2.62872 0.00505 0.06419 0.10671 0.17600 2.80473 D10 0.00382 -0.00012 0.00020 -0.00321 -0.00283 0.00100 D11 3.12101 0.00091 0.00766 0.00231 0.00969 3.13070 D12 0.84972 0.00192 -0.01142 0.02393 0.01281 0.86252 D13 -1.15430 -0.00177 0.00435 -0.01052 -0.00379 -1.15809 D14 -0.98326 0.00050 0.00822 -0.00584 0.00155 -0.98171 D15 3.02863 0.00151 -0.01086 0.01578 0.00467 3.03330 D16 1.02461 -0.00218 0.00491 -0.01867 -0.01193 1.01269 D17 1.15430 0.00083 0.01488 -0.00816 0.00571 1.16002 D18 -1.11699 0.00184 -0.00420 0.01347 0.00883 -1.10816 D19 -3.12101 -0.00185 0.01157 -0.02099 -0.00776 -3.12877 D20 -1.01236 0.00231 0.00288 0.02202 0.02431 -0.98805 D21 3.13962 0.00151 0.00447 0.01798 0.02242 -3.12114 D22 1.09969 0.00116 0.00523 0.01469 0.01979 1.11948 D23 1.08650 0.00089 -0.00338 0.00395 -0.00053 1.08597 D24 -1.04471 0.00009 -0.00180 -0.00008 -0.00242 -1.04712 D25 -3.08463 -0.00026 -0.00104 -0.00338 -0.00505 -3.08969 D26 -3.14117 0.00101 -0.00302 0.01208 0.00843 -3.13274 D27 1.01081 0.00021 -0.00143 0.00805 0.00654 1.01735 D28 -1.02912 -0.00014 -0.00067 0.00475 0.00391 -1.02521 D29 0.90821 0.00343 -0.00644 0.02602 0.01942 0.92763 D30 -2.75181 0.01029 0.06361 0.14332 0.20652 -2.54528 D31 3.03890 0.00157 -0.00816 0.01560 0.00737 3.04627 D32 -0.62111 0.00843 0.06190 0.13290 0.19446 -0.42665 D33 -1.08421 0.00223 0.00397 0.02031 0.02416 -1.06005 D34 1.53896 0.00909 0.07402 0.13761 0.21126 1.75022 D35 -0.89354 -0.00143 0.00190 -0.00616 -0.00399 -0.89753 D36 -3.09212 -0.00115 -0.00089 -0.01251 -0.01418 -3.10629 D37 1.15534 -0.00047 0.00294 -0.01764 -0.01637 1.13897 D38 -3.07096 -0.00040 0.00140 0.00460 0.00670 -3.06426 D39 1.01365 -0.00012 -0.00139 -0.00175 -0.00349 1.01016 D40 -1.02208 0.00056 0.00243 -0.00688 -0.00568 -1.02776 D41 1.07261 -0.00074 -0.00574 0.00581 0.00104 1.07365 D42 -1.12597 -0.00046 -0.00853 -0.00054 -0.00914 -1.13511 D43 3.12149 0.00022 -0.00471 -0.00567 -0.01133 3.11015 D44 -3.13733 -0.00181 -0.00484 -0.02096 -0.02526 3.12059 D45 -1.09827 -0.00144 -0.00600 -0.01648 -0.02189 -1.12016 D46 1.01339 -0.00252 -0.00396 -0.02318 -0.02629 0.98709 D47 1.04585 0.00018 0.00096 0.00001 0.00043 1.04627 D48 3.08491 0.00054 -0.00020 0.00449 0.00379 3.08870 D49 -1.08662 -0.00054 0.00184 -0.00222 -0.00061 -1.08723 D50 -1.00723 -0.00031 0.00203 -0.00881 -0.00685 -1.01407 D51 1.03184 0.00005 0.00087 -0.00433 -0.00348 1.02835 D52 -3.13969 -0.00103 0.00291 -0.01103 -0.00788 3.13561 D53 0.02954 -0.00026 0.00696 -0.01104 -0.00441 0.02513 D54 2.14731 0.00309 0.01445 0.02181 0.03559 2.18290 D55 -2.11869 0.00718 0.02206 0.03274 0.05290 -2.06578 D56 -2.15077 -0.00305 -0.01515 -0.01686 -0.03322 -2.18399 D57 -0.03300 0.00029 -0.00766 0.01598 0.00678 -0.02621 D58 1.98419 0.00439 -0.00004 0.02691 0.02410 2.00829 D59 2.18754 -0.00459 -0.00380 -0.03772 -0.04056 2.14698 D60 -1.97788 -0.00124 0.00368 -0.00487 -0.00055 -1.97843 D61 0.03931 0.00285 0.01130 0.00605 0.01676 0.05607 D62 1.69979 0.00521 0.05510 0.01945 0.06625 1.76604 D63 -2.52454 0.00715 0.05672 0.02818 0.07895 -2.44559 D64 -0.39166 0.00728 0.05444 0.02265 0.06702 -0.32464 D65 -1.80601 -0.00321 -0.03715 0.00016 -0.03765 -1.84365 D66 0.28129 -0.00492 -0.04170 -0.01556 -0.06022 0.22108 D67 2.41765 -0.00408 -0.03698 -0.01931 -0.05880 2.35885 D68 0.00165 0.00022 -0.00109 0.00020 -0.00131 0.00034 D69 2.12572 0.00100 0.00091 0.00588 0.00626 2.13197 D70 -2.10406 0.00067 -0.00174 0.00516 0.00302 -2.10104 D71 -2.12022 -0.00072 -0.00186 -0.00458 -0.00645 -2.12666 D72 0.00385 0.00006 0.00015 0.00109 0.00112 0.00497 D73 2.05725 -0.00026 -0.00251 0.00037 -0.00211 2.05514 D74 2.11022 -0.00055 0.00105 -0.00620 -0.00522 2.10500 D75 -2.04890 0.00023 0.00305 -0.00053 0.00235 -2.04655 D76 0.00451 -0.00009 0.00040 -0.00125 -0.00089 0.00362 D77 0.55236 -0.00555 -0.05362 -0.02485 -0.08128 0.47108 D78 2.30210 0.01106 0.05846 0.05667 0.12344 2.42554 D79 -1.76623 0.00163 0.12121 0.02205 0.10894 -1.65729 D80 -0.50565 0.00542 0.06102 0.01334 0.08065 -0.42499 D81 -2.36300 -0.00079 -0.01563 0.00099 -0.03245 -2.39545 D82 2.12041 -0.02202 -0.06388 -0.13678 -0.21008 1.91033 Item Value Threshold Converged? Maximum Force 0.033885 0.000450 NO RMS Force 0.006687 0.000300 NO Maximum Displacement 0.576123 0.001800 NO RMS Displacement 0.077524 0.001200 NO Predicted change in Energy=-3.662675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.303464 0.524580 0.414749 2 6 0 -1.828114 0.381054 0.160415 3 6 0 -2.706247 2.828393 0.152636 4 6 0 -3.750879 1.776307 0.418326 5 1 0 -3.851168 -0.284542 0.879355 6 1 0 -4.686757 2.047452 0.888226 7 6 0 -1.369466 1.098582 -1.118604 8 1 0 -0.278848 0.973492 -1.255297 9 6 0 -1.907322 2.561989 -1.147642 10 1 0 -1.128398 3.342923 -1.278437 11 1 0 -3.142892 3.841869 0.070211 12 1 0 -1.522105 -0.680832 0.087514 13 6 0 -1.679855 2.648704 1.321683 14 1 0 -0.851851 3.361929 1.214290 15 1 0 -2.166140 2.876808 2.280843 16 6 0 -1.152280 1.179543 1.327366 17 1 0 -0.058670 1.158376 1.227763 18 1 0 -1.386819 0.697211 2.287135 19 8 0 -1.903708 0.518418 -2.312002 20 8 0 -2.741761 2.654379 -2.288777 21 6 0 -2.989094 1.300604 -2.770814 22 1 0 -2.891693 1.361881 -3.918555 23 1 0 -4.017021 1.108963 -2.546738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503976 0.000000 3 C 2.394353 2.600125 0.000000 4 C 1.329290 2.389618 1.506231 0.000000 5 H 1.081905 2.247808 3.395487 2.114168 0.000000 6 H 2.111118 3.387984 2.252417 1.081755 2.477193 7 C 2.533969 1.536586 2.528889 2.914205 3.473287 8 H 3.484089 2.180699 3.363807 3.937070 4.347512 9 C 2.922553 2.544360 1.549185 2.543275 3.998749 10 H 3.942189 3.366389 2.191420 3.494381 5.022754 11 H 3.338996 3.703245 1.106610 2.181142 4.264228 12 H 2.175624 1.107500 3.704199 3.333826 2.491705 13 C 2.823214 2.552011 1.566027 2.422038 3.676165 14 H 3.834086 3.308981 2.202397 3.398840 4.733375 15 H 3.210730 3.292304 2.196208 2.681692 3.846768 16 C 2.426816 1.567198 2.552158 2.816948 3.102943 17 H 3.404611 2.207802 3.309761 3.830069 4.072646 18 H 2.684988 2.194911 3.292251 3.200887 3.003115 19 O 3.065049 2.477384 3.471958 3.528316 3.823886 20 O 3.487207 3.464290 2.447864 3.019559 4.461514 21 C 3.293760 3.284137 3.310695 3.313189 4.071806 22 H 4.432623 4.327958 4.331240 4.440549 5.162484 23 H 3.101786 3.556662 3.458495 3.050866 3.702361 6 7 8 9 10 6 H 0.000000 7 C 3.991509 0.000000 8 H 5.017743 1.106246 0.000000 9 C 3.483499 1.559389 2.277464 0.000000 10 H 4.362866 2.262903 2.517236 1.110716 0.000000 11 H 2.504516 3.476197 4.264658 2.155896 2.475073 12 H 4.254374 2.155071 2.466904 3.491403 4.267486 13 C 3.096909 2.907614 3.377866 2.481295 2.747120 14 H 4.067022 3.291361 3.483077 2.707885 2.508092 15 H 2.996786 3.918293 4.437203 3.452623 3.736663 16 C 3.665875 2.456928 2.734133 2.933753 3.386885 17 H 4.724926 2.688345 2.499649 3.321173 3.492506 18 H 3.830103 3.429353 3.721929 3.942843 4.447458 19 O 4.508300 1.430455 1.990952 2.352006 3.105994 20 O 3.774218 2.381807 3.155853 1.416692 2.024308 21 C 4.102245 2.322457 3.122376 2.322932 3.140135 22 H 5.176620 3.197847 3.751100 3.176036 3.742187 23 H 3.623298 3.008192 3.957286 2.918833 3.865658 11 12 13 14 15 11 H 0.000000 12 H 4.804381 0.000000 13 C 2.265017 3.554415 0.000000 14 H 2.605404 4.250033 1.098095 0.000000 15 H 2.602361 4.228744 1.099315 1.760748 0.000000 16 C 3.554006 2.266053 1.561026 2.205867 2.194935 17 H 4.248939 2.612374 2.204119 2.341999 2.916062 18 H 4.229353 2.599161 2.196883 2.921970 2.314741 19 O 4.272686 2.709519 4.218044 4.650451 5.169633 20 O 2.671303 4.272933 3.763389 4.042755 4.611101 21 C 3.814853 3.774677 4.503333 4.969700 5.355457 22 H 4.703583 4.700748 5.530330 5.874286 6.422925 23 H 3.883465 4.045646 4.774707 5.407355 5.464117 16 17 18 19 20 16 C 0.000000 17 H 1.098340 0.000000 18 H 1.099459 1.760376 0.000000 19 O 3.774483 4.042727 4.631544 0.000000 20 O 4.216406 4.669374 5.158038 2.294603 0.000000 21 C 4.492618 4.959459 5.339871 1.414351 1.458163 22 H 5.529782 5.878096 6.420048 2.066049 2.085475 23 H 4.818755 5.469720 5.518499 2.206793 2.020184 21 22 23 21 C 0.000000 22 H 1.153494 0.000000 23 H 1.069379 1.792264 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 0.734841 -0.622527 1.475043 2 6 0 0.691759 -1.297125 0.131538 3 6 0 0.690773 1.301749 0.050913 4 6 0 0.742051 0.706091 1.433409 5 1 0 1.068785 -1.173713 2.344062 6 1 0 1.084098 1.302287 2.268722 7 6 0 -0.464664 -0.800363 -0.749943 8 1 0 -0.446876 -1.316600 -1.728188 9 6 0 -0.491208 0.758279 -0.790236 10 1 0 -0.463155 1.199277 -1.809267 11 1 0 0.601448 2.404543 0.072206 12 1 0 0.605866 -2.397453 0.223506 13 6 0 1.985782 0.761158 -0.644179 14 1 0 2.040394 1.121226 -1.680124 15 1 0 2.874518 1.153695 -0.129828 16 6 0 1.987436 -0.799124 -0.596010 17 1 0 2.048039 -1.219676 -1.608835 18 1 0 2.874365 -1.159856 -0.055603 19 8 0 -1.753658 -1.147148 -0.235708 20 8 0 -1.735366 1.147383 -0.235543 21 6 0 -2.322520 -0.022745 0.406556 22 1 0 -3.438461 -0.003977 0.115230 23 1 0 -2.262330 0.176009 1.455577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0315747 1.1613479 1.0569119 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8963380440 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.003109 0.012281 -0.001261 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959162296735E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9975 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 0.004174336 -0.013535068 0.013551026 2 6 0.002994229 -0.003800459 0.002489993 3 6 0.000605783 0.004090665 0.001041178 4 6 -0.005208075 0.013910924 0.012273485 5 1 -0.000580238 -0.006654290 -0.010769651 6 1 -0.004851313 0.005370137 -0.010887463 7 6 0.003156361 0.005766171 -0.000840665 8 1 0.002168448 0.003620903 -0.001071799 9 6 0.009315320 0.002099592 0.014393415 10 1 0.000176897 -0.002254819 -0.002645518 11 1 0.000333246 0.001292462 0.005455232 12 1 0.001515200 -0.000522774 0.005078726 13 6 0.000397688 -0.004272515 -0.003936598 14 1 0.001316111 0.000656087 -0.000127320 15 1 -0.000891983 0.000689377 0.001155415 16 6 -0.002632914 0.003503837 -0.002855084 17 1 0.001217206 -0.000032113 -0.000351251 18 1 -0.000278313 -0.000817339 0.001244167 19 8 -0.011380191 -0.013143847 -0.004646629 20 8 -0.002614729 -0.003184975 -0.010143311 21 6 0.003057103 0.026824746 -0.043735067 22 1 0.003228091 -0.002413823 0.019990360 23 1 -0.005218263 -0.017192879 0.015337356 ------------------------------------------------------------------- Cartesian Forces: Max 0.043735067 RMS 0.009086827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019939542 RMS 0.004133989 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= -3.47D-02 DEPred=-3.66D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 2.4000D+00 2.3297D+00 Trust test= 9.48D-01 RLast= 7.77D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00551 0.00803 0.00901 0.00978 Eigenvalues --- 0.01170 0.02128 0.02785 0.03341 0.03675 Eigenvalues --- 0.04040 0.04514 0.04547 0.04700 0.04891 Eigenvalues --- 0.04994 0.05069 0.05176 0.05599 0.06849 Eigenvalues --- 0.07649 0.07691 0.07858 0.07871 0.08051 Eigenvalues --- 0.08353 0.08603 0.08761 0.09495 0.10303 Eigenvalues --- 0.10918 0.11703 0.12562 0.13220 0.13987 Eigenvalues --- 0.15214 0.17357 0.18300 0.20338 0.24232 Eigenvalues --- 0.25884 0.27025 0.27284 0.27569 0.29259 Eigenvalues --- 0.29804 0.30010 0.30785 0.31421 0.31462 Eigenvalues --- 0.31494 0.31578 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31643 0.32144 0.35506 0.37192 Eigenvalues --- 0.38021 0.40216 0.46362 RFO step: Lambda=-2.04695410D-02 EMin= 4.88251008D-03 Quartic linear search produced a step of 0.70096. Iteration 1 RMS(Cart)= 0.06831795 RMS(Int)= 0.02047980 Iteration 2 RMS(Cart)= 0.01850682 RMS(Int)= 0.00452897 Iteration 3 RMS(Cart)= 0.00060722 RMS(Int)= 0.00447941 Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00447941 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00447941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84210 0.00350 -0.00114 0.02107 0.02139 2.86350 R2 2.51199 0.01994 -0.04281 0.10959 0.07081 2.58281 R3 2.04450 0.00065 -0.00624 0.00407 -0.00216 2.04234 R4 2.90373 0.00821 -0.00834 0.04216 0.03267 2.93639 R5 2.09287 0.00059 -0.00096 0.00231 0.00135 2.09422 R6 2.96157 -0.00041 -0.00333 -0.00264 -0.00701 2.95457 R7 2.84636 0.00210 -0.00060 0.01340 0.01468 2.86105 R8 2.92753 0.00518 -0.00709 0.02607 0.01923 2.94676 R9 2.09119 0.00065 -0.00209 0.00339 0.00130 2.09249 R10 2.95936 -0.00111 -0.00809 -0.00280 -0.01170 2.94766 R11 2.04422 0.00081 -0.00616 0.00493 -0.00124 2.04299 R12 2.09050 0.00186 0.00495 0.00394 0.00889 2.09939 R13 2.94682 -0.00230 0.00980 -0.01551 -0.00880 2.93802 R14 2.70317 0.01295 -0.00141 0.04124 0.03855 2.74172 R15 2.09895 -0.00115 0.00111 -0.00724 -0.00613 2.09282 R16 2.67716 0.01416 0.03038 0.02622 0.05674 2.73390 R17 2.07510 0.00143 0.00072 0.00494 0.00566 2.08076 R18 2.07740 0.00155 0.00023 0.00586 0.00609 2.08350 R19 2.94991 0.00093 -0.01417 0.00168 -0.01518 2.93473 R20 2.07556 0.00124 0.00060 0.00416 0.00477 2.08033 R21 2.07768 0.00150 0.00034 0.00557 0.00591 2.08359 R22 2.67274 0.00247 0.07126 -0.05579 0.01761 2.69034 R23 2.75553 0.00192 -0.04911 0.03567 -0.01251 2.74302 R24 2.17979 -0.01975 -0.04645 -0.04702 -0.09347 2.08632 R25 2.02083 0.01131 0.03423 0.02290 0.05713 2.07797 A1 2.00479 -0.00255 0.00581 -0.01128 -0.00798 1.99681 A2 2.09192 -0.00149 0.01167 0.00258 -0.00625 2.08567 A3 2.13257 0.00517 0.03497 0.04969 0.06519 2.19776 A4 1.97034 -0.00089 -0.01922 -0.01768 -0.03734 1.93301 A5 1.95377 -0.00101 0.00271 0.00168 0.00341 1.95717 A6 1.82192 0.00147 0.01050 0.00567 0.01845 1.84037 A7 1.88648 0.00141 0.00547 0.01383 0.02022 1.90669 A8 1.82674 -0.00098 -0.00116 0.01351 0.01208 1.83883 A9 2.00245 -0.00007 0.00062 -0.01800 -0.01865 1.98381 A10 1.96666 -0.00088 -0.02047 -0.01887 -0.03900 1.92765 A11 1.95971 -0.00174 0.00289 -0.00410 -0.00224 1.95747 A12 1.81597 0.00219 0.01158 0.01267 0.02586 1.84184 A13 1.87388 0.00177 0.00352 0.02058 0.02428 1.89815 A14 1.84298 -0.00152 -0.00059 0.00341 0.00312 1.84609 A15 2.00347 0.00010 0.00206 -0.01519 -0.01431 1.98916 A16 2.00846 -0.00237 0.01087 -0.01635 -0.00707 2.00139 A17 2.12750 0.00575 0.03304 0.05452 0.06850 2.19600 A18 2.09620 -0.00234 0.00731 -0.00030 -0.01319 2.08301 A19 1.92231 0.00175 0.02380 0.00729 0.03117 1.95347 A20 1.92919 -0.00011 0.00017 -0.00451 -0.00334 1.92584 A21 1.97530 -0.00049 -0.03460 0.00939 -0.02378 1.95152 A22 2.03070 -0.00317 -0.01589 -0.02750 -0.04477 1.98593 A23 1.79184 0.00060 -0.00378 0.01706 0.01440 1.80625 A24 1.80932 0.00138 0.02629 0.00005 0.02521 1.83452 A25 1.90035 0.00279 -0.00194 0.02098 0.01718 1.91753 A26 1.91727 0.00060 0.02663 0.01042 0.03772 1.95499 A27 1.94025 -0.00064 -0.03926 0.02201 -0.01562 1.92463 A28 2.00438 -0.00234 -0.00761 -0.01330 -0.02141 1.98298 A29 1.85392 -0.00192 0.01302 -0.03573 -0.02318 1.83074 A30 1.84663 0.00131 0.00623 -0.00536 0.00063 1.84727 A31 1.92482 -0.00016 0.00263 -0.00289 -0.00040 1.92442 A32 1.91516 -0.00080 -0.00213 -0.00401 -0.00590 1.90926 A33 1.90945 0.00148 0.00248 0.00884 0.01112 1.92057 A34 1.85887 0.00025 0.00170 -0.00264 -0.00098 1.85789 A35 1.93564 -0.00133 -0.00209 -0.00466 -0.00653 1.92911 A36 1.91943 0.00051 -0.00269 0.00500 0.00220 1.92163 A37 1.90823 0.00181 0.00377 0.01011 0.01343 1.92166 A38 1.93054 -0.00069 0.00371 -0.00828 -0.00422 1.92633 A39 1.91186 -0.00058 -0.00286 -0.00159 -0.00455 1.90731 A40 1.93298 -0.00121 -0.00285 -0.00180 -0.00476 1.92822 A41 1.92193 0.00028 -0.00306 0.00312 0.00042 1.92235 A42 1.85783 0.00033 0.00112 -0.00193 -0.00090 1.85693 A43 1.91022 -0.00022 -0.04748 0.03640 -0.00883 1.90140 A44 1.88141 0.00154 -0.01924 0.03990 0.02052 1.90193 A45 1.85047 -0.00007 0.06270 -0.04671 0.01070 1.86116 A46 1.86226 -0.00137 0.02534 -0.01448 -0.00028 1.86199 A47 2.17801 -0.01802 -0.18461 -0.07294 -0.26185 1.91616 A48 1.83930 0.00280 0.10292 -0.01264 0.08259 1.92189 A49 1.83398 0.01010 -0.01861 0.09113 0.05163 1.88561 A50 1.87463 0.00944 0.08523 0.06141 0.13692 2.01155 D1 -0.92866 -0.00110 -0.01012 -0.01685 -0.02745 -0.95611 D2 -3.06213 -0.00153 -0.00499 -0.02317 -0.02893 -3.09106 D3 1.04497 -0.00182 -0.01418 -0.00582 -0.02038 1.02459 D4 2.55212 -0.00557 -0.14125 -0.15100 -0.28897 2.26315 D5 0.41866 -0.00599 -0.13612 -0.15733 -0.29046 0.12820 D6 -1.75743 -0.00629 -0.14531 -0.13997 -0.28191 -2.03934 D7 0.01107 -0.00040 -0.00331 -0.00688 -0.01000 0.00107 D8 -2.79266 -0.00315 -0.12867 -0.12694 -0.26676 -3.05942 D9 2.80473 0.00270 0.12337 0.12021 0.25445 3.05918 D10 0.00100 -0.00005 -0.00198 0.00016 -0.00231 -0.00131 D11 3.13070 0.00039 0.00679 -0.00193 0.00558 3.13628 D12 0.86252 0.00331 0.00898 0.03240 0.04321 0.90573 D13 -1.15809 0.00195 -0.00266 0.02945 0.02866 -1.12943 D14 -0.98171 -0.00048 0.00109 -0.00171 -0.00107 -0.98277 D15 3.03330 0.00243 0.00327 0.03262 0.03657 3.06987 D16 1.01269 0.00108 -0.00836 0.02967 0.02202 1.03470 D17 1.16002 -0.00038 0.00401 -0.00812 -0.00541 1.15461 D18 -1.10816 0.00254 0.00619 0.02621 0.03222 -1.07594 D19 -3.12877 0.00118 -0.00544 0.02326 0.01767 -3.11110 D20 -0.98805 -0.00096 0.01704 -0.00626 0.01023 -0.97781 D21 -3.12114 -0.00020 0.01572 -0.00534 0.01002 -3.11113 D22 1.11948 0.00015 0.01387 0.00287 0.01629 1.13577 D23 1.08597 -0.00174 -0.00037 -0.01771 -0.01824 1.06773 D24 -1.04712 -0.00098 -0.00169 -0.01678 -0.01846 -1.06558 D25 -3.08969 -0.00062 -0.00354 -0.00858 -0.01218 -3.10187 D26 -3.13274 -0.00070 0.00591 -0.00156 0.00425 -3.12849 D27 1.01735 0.00007 0.00459 -0.00063 0.00403 1.02138 D28 -1.02521 0.00042 0.00274 0.00757 0.01031 -1.01490 D29 0.92763 0.00103 0.01361 0.01724 0.03183 0.95946 D30 -2.54528 0.00543 0.14476 0.14652 0.28772 -2.25756 D31 3.04627 0.00142 0.00516 0.02728 0.03356 3.07982 D32 -0.42665 0.00581 0.13631 0.15656 0.28945 -0.13720 D33 -1.06005 0.00198 0.01693 0.01469 0.03207 -1.02798 D34 1.75022 0.00638 0.14808 0.14397 0.28796 2.03818 D35 -0.89753 -0.00260 -0.00280 -0.02154 -0.02591 -0.92344 D36 -3.10629 -0.00202 -0.00994 -0.02664 -0.03838 3.13851 D37 1.13897 -0.00362 -0.01147 -0.03966 -0.05286 1.08611 D38 -3.06426 -0.00108 0.00469 -0.01861 -0.01430 -3.07856 D39 1.01016 -0.00050 -0.00245 -0.02371 -0.02677 0.98339 D40 -1.02776 -0.00210 -0.00398 -0.03673 -0.04125 -1.06901 D41 1.07365 -0.00130 0.00073 -0.01363 -0.01235 1.06130 D42 -1.13511 -0.00072 -0.00641 -0.01873 -0.02482 -1.15993 D43 3.11015 -0.00232 -0.00794 -0.03175 -0.03930 3.07085 D44 3.12059 0.00019 -0.01770 0.00382 -0.01337 3.10723 D45 -1.12016 -0.00008 -0.01535 -0.00351 -0.01830 -1.13846 D46 0.98709 0.00098 -0.01843 0.00569 -0.01231 0.97479 D47 1.04627 0.00085 0.00030 0.01781 0.01751 1.06378 D48 3.08870 0.00058 0.00266 0.01048 0.01258 3.10128 D49 -1.08723 0.00164 -0.00043 0.01968 0.01857 -1.06866 D50 -1.01407 -0.00037 -0.00480 -0.00139 -0.00646 -1.02053 D51 1.02835 -0.00064 -0.00244 -0.00871 -0.01139 1.01696 D52 3.13561 0.00042 -0.00553 0.00049 -0.00540 3.13021 D53 0.02513 -0.00062 -0.00309 -0.00919 -0.01259 0.01254 D54 2.18290 0.00068 0.02495 0.01140 0.03515 2.21805 D55 -2.06578 -0.00027 0.03708 -0.02632 0.00991 -2.05587 D56 -2.18399 -0.00031 -0.02328 0.00762 -0.01605 -2.20004 D57 -0.02621 0.00099 0.00476 0.02820 0.03168 0.00547 D58 2.00829 0.00004 0.01689 -0.00952 0.00645 2.01474 D59 2.14698 -0.00044 -0.02843 -0.00035 -0.02775 2.11923 D60 -1.97843 0.00086 -0.00039 0.02024 0.01998 -1.95845 D61 0.05607 -0.00009 0.01175 -0.01748 -0.00525 0.05082 D62 1.76604 0.00128 0.04644 -0.00707 0.03507 1.80111 D63 -2.44559 0.00349 0.05534 0.01666 0.06907 -2.37652 D64 -0.32464 0.00080 0.04698 -0.00659 0.03604 -0.28860 D65 -1.84365 -0.00254 -0.02639 0.00578 -0.02061 -1.86426 D66 0.22108 -0.00067 -0.04221 0.02150 -0.02173 0.19935 D67 2.35885 -0.00370 -0.04121 -0.01541 -0.05775 2.30111 D68 0.00034 0.00026 -0.00092 0.00276 0.00150 0.00184 D69 2.13197 -0.00019 0.00439 -0.00204 0.00206 2.13403 D70 -2.10104 -0.00034 0.00212 -0.00359 -0.00168 -2.10272 D71 -2.12666 0.00034 -0.00452 0.00352 -0.00115 -2.12781 D72 0.00497 -0.00011 0.00079 -0.00128 -0.00059 0.00438 D73 2.05514 -0.00026 -0.00148 -0.00284 -0.00433 2.05081 D74 2.10500 0.00052 -0.00366 0.00650 0.00266 2.10766 D75 -2.04655 0.00007 0.00164 0.00170 0.00322 -2.04333 D76 0.00362 -0.00008 -0.00062 0.00015 -0.00052 0.00310 D77 0.47108 -0.00162 -0.05697 0.00326 -0.05284 0.41824 D78 2.42554 0.00092 0.08653 -0.03778 0.04631 2.47186 D79 -1.65729 -0.00219 0.07636 -0.02521 0.03690 -1.62039 D80 -0.42499 0.00098 0.05653 -0.01786 0.04111 -0.38388 D81 -2.39545 0.00135 -0.02274 0.02341 -0.00211 -2.39756 D82 1.91033 -0.01454 -0.14726 -0.07779 -0.23537 1.67496 Item Value Threshold Converged? Maximum Force 0.019940 0.000450 NO RMS Force 0.004134 0.000300 NO Maximum Displacement 0.529745 0.001800 NO RMS Displacement 0.083466 0.001200 NO Predicted change in Energy=-2.033928D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298785 0.523774 0.395404 2 6 0 -1.805710 0.385542 0.176905 3 6 0 -2.678822 2.860938 0.192839 4 6 0 -3.751319 1.813416 0.404130 5 1 0 -3.890667 -0.357280 0.599026 6 1 0 -4.764168 2.127148 0.615056 7 6 0 -1.369772 1.114889 -1.124069 8 1 0 -0.276180 1.030363 -1.300486 9 6 0 -1.893703 2.578680 -1.124552 10 1 0 -1.103265 3.332764 -1.306384 11 1 0 -3.098521 3.884489 0.144846 12 1 0 -1.487589 -0.674778 0.125365 13 6 0 -1.654786 2.649549 1.350313 14 1 0 -0.815557 3.355350 1.250590 15 1 0 -2.139981 2.875596 2.314201 16 6 0 -1.138442 1.184927 1.343198 17 1 0 -0.042230 1.163480 1.244424 18 1 0 -1.374146 0.694577 2.302209 19 8 0 -1.951263 0.504664 -2.304950 20 8 0 -2.782124 2.655266 -2.263780 21 6 0 -3.031035 1.313759 -2.759143 22 1 0 -2.992744 1.303219 -3.862460 23 1 0 -3.973750 0.957752 -2.319036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515296 0.000000 3 C 2.426463 2.624912 0.000000 4 C 1.366763 2.424015 1.514000 0.000000 5 H 1.080761 2.253225 3.462728 2.183878 0.000000 6 H 2.183209 3.460873 2.250641 1.081101 2.633561 7 C 2.525729 1.553873 2.548832 2.914636 3.389875 8 H 3.502686 2.222147 3.369526 3.949111 4.312565 9 C 2.916704 2.551742 1.559358 2.524527 3.946955 10 H 3.950545 3.373379 2.225458 3.499495 5.001662 11 H 3.375987 3.730283 1.107297 2.186942 4.338937 12 H 2.188579 1.108213 3.731605 3.375396 2.469807 13 C 2.851930 2.554485 1.559834 2.447414 3.821600 14 H 3.862071 3.309526 2.198872 3.422391 4.864614 15 H 3.248950 3.298505 2.188776 2.715328 4.056872 16 C 2.450004 1.563491 2.550512 2.846749 3.241441 17 H 3.425669 2.203326 3.307388 3.858219 4.188045 18 H 2.714648 2.190586 3.293136 3.241212 3.215605 19 O 3.017961 2.488971 3.510030 3.506016 3.596848 20 O 3.446948 3.473035 2.467376 2.960708 4.301158 21 C 3.262964 3.314119 3.351420 3.282494 3.848200 22 H 4.339424 4.309019 4.355512 4.363431 4.844418 23 H 2.830565 3.355226 3.407121 2.863087 3.201765 6 7 8 9 10 6 H 0.000000 7 C 3.946029 0.000000 8 H 5.001427 1.110950 0.000000 9 C 3.386692 1.554731 2.246023 0.000000 10 H 4.306698 2.241256 2.446457 1.107473 0.000000 11 H 2.466520 3.502770 4.266219 2.183596 2.528144 12 H 4.338958 2.185835 2.531416 3.508876 4.272938 13 C 3.237555 2.925574 3.398390 2.487380 2.798034 14 H 4.183768 3.311469 3.493491 2.721565 2.573208 15 H 3.214595 3.938910 4.465937 3.460322 3.793733 16 C 3.816263 2.479078 2.785041 2.933046 3.410971 17 H 4.860192 2.715602 2.559106 3.323070 3.512579 18 H 4.048579 3.451965 3.781229 3.944930 4.478319 19 O 4.367072 1.450857 2.022674 2.387089 3.116790 20 O 3.534841 2.380428 3.138152 1.446720 2.047969 21 C 3.879506 2.339404 3.130051 2.359118 3.146933 22 H 4.885176 3.188775 3.744046 3.214161 3.771300 23 H 3.255939 2.869380 3.835980 2.894961 3.860807 11 12 13 14 15 11 H 0.000000 12 H 4.835535 0.000000 13 C 2.250022 3.546774 0.000000 14 H 2.591251 4.237888 1.101093 0.000000 15 H 2.577356 4.221584 1.102539 1.765087 0.000000 16 C 3.544798 2.250228 1.552991 2.196263 2.191869 17 H 4.237202 2.592402 2.195439 2.324300 2.911413 18 H 4.219386 2.574229 2.192437 2.915071 2.311599 19 O 4.329077 2.740895 4.248456 4.696605 5.195525 20 O 2.722604 4.298026 3.785841 4.087579 4.628045 21 C 3.878964 3.828432 4.534978 5.015416 5.382576 22 H 4.767876 4.699011 5.547588 5.924075 6.430451 23 H 3.924606 3.849837 4.658744 5.335250 5.339261 16 17 18 19 20 16 C 0.000000 17 H 1.100862 0.000000 18 H 1.102588 1.764307 0.000000 19 O 3.799003 4.083687 4.647047 0.000000 20 O 4.227751 4.694672 5.164781 2.305887 0.000000 21 C 4.519703 4.998409 5.361525 1.423669 1.451545 22 H 5.527324 5.899604 6.402612 2.036715 2.104322 23 H 4.637083 5.310125 5.308776 2.072665 2.074748 21 22 23 21 C 0.000000 22 H 1.104031 0.000000 23 H 1.099613 1.861150 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 0.650606 -0.653153 1.483169 2 6 0 0.692579 -1.313317 0.119884 3 6 0 0.732883 1.310608 0.060285 4 6 0 0.672439 0.713034 1.450051 5 1 0 0.680545 -1.266406 2.372588 6 1 0 0.721531 1.366097 2.310214 7 6 0 -0.453018 -0.781173 -0.785075 8 1 0 -0.437128 -1.249007 -1.792592 9 6 0 -0.440265 0.773213 -0.815231 10 1 0 -0.422645 1.196981 -1.838269 11 1 0 0.685519 2.416735 0.078939 12 1 0 0.621469 -2.417145 0.188039 13 6 0 2.035981 0.742859 -0.582115 14 1 0 2.139356 1.103749 -1.617237 15 1 0 2.911682 1.122498 -0.030197 16 6 0 2.014359 -0.809565 -0.546175 17 1 0 2.111502 -1.219754 -1.563134 18 1 0 2.877566 -1.188169 0.025869 19 8 0 -1.760011 -1.138681 -0.266481 20 8 0 -1.711086 1.166602 -0.246674 21 6 0 -2.339388 0.004145 0.354088 22 1 0 -3.415944 -0.014247 0.110011 23 1 0 -2.101728 0.005387 1.427710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0134939 1.1603702 1.0528819 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.1716484045 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.004547 0.015251 0.004339 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111482404589 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007920218 0.027792470 0.000765035 2 6 -0.001962265 0.004818127 0.000857410 3 6 0.002245874 -0.004673959 -0.001401950 4 6 0.009823973 -0.027129044 0.000821312 5 1 0.000929365 0.002224734 -0.002972764 6 1 0.001981574 -0.001174267 -0.003002478 7 6 0.000499675 -0.002743837 -0.001325085 8 1 -0.002080309 -0.000544848 0.000438571 9 6 -0.005451493 -0.003579208 0.001699755 10 1 -0.002671000 -0.000080813 -0.001394436 11 1 0.001039773 -0.000160436 0.003227921 12 1 0.000534469 0.001291882 0.002776232 13 6 -0.000125304 -0.000995954 -0.002974714 14 1 0.000326466 0.000498677 0.000092185 15 1 -0.000310341 0.000317713 0.000325131 16 6 -0.001181789 0.000056228 -0.003242152 17 1 0.000539189 -0.000346178 -0.000118737 18 1 -0.000120810 -0.000379478 0.000234701 19 8 0.008064659 -0.001931214 0.006348564 20 8 0.002827511 -0.002353889 -0.004769241 21 6 -0.006154072 0.004685285 0.000368254 22 1 0.000467195 0.004472371 0.003536335 23 1 -0.001302121 -0.000064362 -0.000289852 ------------------------------------------------------------------- Cartesian Forces: Max 0.027792470 RMS 0.005526580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028149305 RMS 0.002896898 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= -1.56D-02 DEPred=-2.03D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 9.39D-01 DXNew= 3.9181D+00 2.8159D+00 Trust test= 7.65D-01 RLast= 9.39D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00505 0.00793 0.00898 0.00970 Eigenvalues --- 0.01089 0.02087 0.02727 0.03287 0.03713 Eigenvalues --- 0.03877 0.04409 0.04515 0.04652 0.04943 Eigenvalues --- 0.05056 0.05108 0.05198 0.05688 0.06949 Eigenvalues --- 0.07744 0.07757 0.07968 0.07984 0.08485 Eigenvalues --- 0.08614 0.08773 0.09275 0.09486 0.10232 Eigenvalues --- 0.10573 0.11956 0.12375 0.13576 0.15810 Eigenvalues --- 0.15824 0.16979 0.18278 0.20127 0.24458 Eigenvalues --- 0.25866 0.26944 0.27264 0.27595 0.29330 Eigenvalues --- 0.29816 0.30115 0.30779 0.31423 0.31462 Eigenvalues --- 0.31490 0.31574 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31641 0.32156 0.34790 0.37257 Eigenvalues --- 0.38105 0.45859 0.48758 RFO step: Lambda=-5.33151739D-03 EMin= 4.47420059D-03 Quartic linear search produced a step of -0.01404. Iteration 1 RMS(Cart)= 0.03044656 RMS(Int)= 0.00090758 Iteration 2 RMS(Cart)= 0.00090045 RMS(Int)= 0.00021990 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00021990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86350 -0.00191 -0.00030 -0.00392 -0.00404 2.85946 R2 2.58281 -0.02815 -0.00099 -0.06165 -0.06228 2.52053 R3 2.04234 -0.00288 0.00003 -0.00661 -0.00658 2.03576 R4 2.93639 -0.00460 -0.00046 -0.00132 -0.00179 2.93460 R5 2.09422 -0.00121 -0.00002 -0.00263 -0.00265 2.09157 R6 2.95457 -0.00443 0.00010 -0.01592 -0.01589 2.93868 R7 2.86105 -0.00124 -0.00021 -0.00383 -0.00390 2.85714 R8 2.94676 -0.00496 -0.00027 -0.00676 -0.00713 2.93963 R9 2.09249 -0.00068 -0.00002 -0.00103 -0.00105 2.09144 R10 2.94766 -0.00312 0.00016 -0.01141 -0.01132 2.93634 R11 2.04299 -0.00278 0.00002 -0.00623 -0.00621 2.03678 R12 2.09939 -0.00208 -0.00012 -0.00405 -0.00418 2.09522 R13 2.93802 -0.00295 0.00012 -0.00447 -0.00448 2.93353 R14 2.74172 -0.00480 -0.00054 -0.00196 -0.00247 2.73925 R15 2.09282 -0.00173 0.00009 -0.00540 -0.00532 2.08750 R16 2.73390 -0.00195 -0.00080 0.00501 0.00419 2.73810 R17 2.08076 0.00056 -0.00008 0.00315 0.00307 2.08383 R18 2.08350 0.00049 -0.00009 0.00302 0.00294 2.08643 R19 2.93473 -0.00379 0.00021 -0.01374 -0.01373 2.92100 R20 2.08033 0.00055 -0.00007 0.00299 0.00292 2.08325 R21 2.08359 0.00040 -0.00008 0.00274 0.00266 2.08625 R22 2.69034 0.00751 -0.00025 0.04157 0.04129 2.73164 R23 2.74302 -0.00694 0.00018 -0.04375 -0.04359 2.69943 R24 2.08632 -0.00356 0.00131 -0.02071 -0.01939 2.06692 R25 2.07797 0.00102 -0.00080 0.00863 0.00783 2.08580 A1 1.99681 0.00307 0.00011 0.00569 0.00563 2.00244 A2 2.08567 -0.00123 0.00009 -0.00420 -0.00530 2.08037 A3 2.19776 -0.00183 -0.00092 0.00471 0.00262 2.20037 A4 1.93301 -0.00287 0.00052 -0.01914 -0.01870 1.91431 A5 1.95717 0.00153 -0.00005 0.00139 0.00146 1.95864 A6 1.84037 0.00104 -0.00026 0.02004 0.01987 1.86024 A7 1.90669 -0.00008 -0.00028 0.01223 0.01193 1.91862 A8 1.83883 0.00267 -0.00017 0.00988 0.00990 1.84873 A9 1.98381 -0.00232 0.00026 -0.02475 -0.02456 1.95924 A10 1.92765 -0.00268 0.00055 -0.02066 -0.02023 1.90742 A11 1.95747 0.00161 0.00003 0.00079 0.00098 1.95845 A12 1.84184 0.00077 -0.00036 0.02044 0.02019 1.86203 A13 1.89815 -0.00012 -0.00034 0.01694 0.01663 1.91478 A14 1.84609 0.00276 -0.00004 0.00835 0.00851 1.85460 A15 1.98916 -0.00237 0.00020 -0.02655 -0.02644 1.96272 A16 2.00139 0.00225 0.00010 0.00139 0.00122 2.00262 A17 2.19600 -0.00154 -0.00096 0.00696 0.00478 2.20078 A18 2.08301 -0.00069 0.00019 -0.00221 -0.00324 2.07977 A19 1.95347 0.00050 -0.00044 0.00542 0.00500 1.95848 A20 1.92584 -0.00154 0.00005 -0.01064 -0.01071 1.91513 A21 1.95152 0.00075 0.00033 0.00006 0.00033 1.95185 A22 1.98593 0.00128 0.00063 0.00534 0.00610 1.99202 A23 1.80625 -0.00044 -0.00020 0.01040 0.01014 1.81638 A24 1.83452 -0.00048 -0.00035 -0.01021 -0.01065 1.82387 A25 1.91753 -0.00186 -0.00024 -0.00359 -0.00390 1.91363 A26 1.95499 0.00096 -0.00053 0.00429 0.00381 1.95881 A27 1.92463 -0.00013 0.00022 0.00879 0.00894 1.93357 A28 1.98298 0.00068 0.00030 0.00358 0.00394 1.98692 A29 1.83074 0.00228 0.00033 0.00883 0.00913 1.83987 A30 1.84727 -0.00184 -0.00001 -0.02181 -0.02177 1.82550 A31 1.92442 0.00046 0.00001 0.00252 0.00255 1.92697 A32 1.90926 0.00034 0.00008 -0.00316 -0.00304 1.90622 A33 1.92057 -0.00160 -0.00016 -0.00330 -0.00356 1.91701 A34 1.85789 -0.00033 0.00001 -0.00061 -0.00061 1.85729 A35 1.92911 0.00179 0.00009 0.00416 0.00428 1.93340 A36 1.92163 -0.00062 -0.00003 0.00044 0.00043 1.92206 A37 1.92166 -0.00173 -0.00019 -0.00510 -0.00538 1.91628 A38 1.92633 0.00032 0.00006 -0.00089 -0.00078 1.92555 A39 1.90731 0.00040 0.00006 -0.00130 -0.00122 1.90609 A40 1.92822 0.00191 0.00007 0.00555 0.00562 1.93385 A41 1.92235 -0.00056 -0.00001 0.00116 0.00118 1.92354 A42 1.85693 -0.00030 0.00001 0.00075 0.00074 1.85767 A43 1.90140 -0.00127 0.00012 -0.00245 -0.00225 1.89915 A44 1.90193 -0.00064 -0.00029 0.00095 0.00057 1.90250 A45 1.86116 -0.00022 -0.00015 -0.00422 -0.00460 1.85656 A46 1.86199 0.00227 0.00000 0.00206 0.00163 1.86362 A47 1.91616 0.00115 0.00368 0.00309 0.00664 1.92280 A48 1.92189 -0.00459 -0.00116 -0.05454 -0.05574 1.86615 A49 1.88561 0.00060 -0.00072 0.02717 0.02657 1.91218 A50 2.01155 0.00072 -0.00192 0.02387 0.02217 2.03372 D1 -0.95611 -0.00241 0.00039 -0.02476 -0.02447 -0.98058 D2 -3.09106 -0.00132 0.00041 -0.02771 -0.02741 -3.11847 D3 1.02459 -0.00009 0.00029 -0.01148 -0.01131 1.01328 D4 2.26315 -0.00248 0.00406 -0.10637 -0.10229 2.16086 D5 0.12820 -0.00139 0.00408 -0.10931 -0.10522 0.02298 D6 -2.03934 -0.00015 0.00396 -0.09308 -0.08912 -2.12846 D7 0.00107 0.00024 0.00014 0.00278 0.00290 0.00398 D8 -3.05942 0.00003 0.00375 -0.08644 -0.08282 3.14095 D9 3.05918 0.00037 -0.00357 0.09005 0.08655 -3.13746 D10 -0.00131 0.00016 0.00003 0.00082 0.00082 -0.00049 D11 3.13628 0.00030 -0.00008 0.01404 0.01393 -3.13297 D12 0.90573 -0.00057 -0.00061 0.01118 0.01048 0.91621 D13 -1.12943 0.00054 -0.00040 0.03055 0.03011 -1.09932 D14 -0.98277 0.00024 0.00001 0.01131 0.01128 -0.97150 D15 3.06987 -0.00063 -0.00051 0.00845 0.00782 3.07769 D16 1.03470 0.00048 -0.00031 0.02782 0.02745 1.06216 D17 1.15461 -0.00100 0.00008 -0.00569 -0.00564 1.14896 D18 -1.07594 -0.00187 -0.00045 -0.00855 -0.00910 -1.08503 D19 -3.11110 -0.00076 -0.00025 0.01082 0.01053 -3.10057 D20 -0.97781 0.00283 -0.00014 0.01263 0.01234 -0.96548 D21 -3.11113 0.00137 -0.00014 0.00965 0.00939 -3.10174 D22 1.13577 0.00131 -0.00023 0.01002 0.00966 1.14543 D23 1.06773 0.00126 0.00026 0.00446 0.00481 1.07254 D24 -1.06558 -0.00020 0.00026 0.00149 0.00186 -1.06372 D25 -3.10187 -0.00026 0.00017 0.00186 0.00213 -3.09974 D26 -3.12849 0.00161 -0.00006 0.01204 0.01195 -3.11654 D27 1.02138 0.00015 -0.00006 0.00906 0.00900 1.03038 D28 -1.01490 0.00008 -0.00014 0.00943 0.00927 -1.00563 D29 0.95946 0.00258 -0.00045 0.02154 0.02114 0.98061 D30 -2.25756 0.00271 -0.00404 0.10498 0.10085 -2.15671 D31 3.07982 0.00163 -0.00047 0.02917 0.02878 3.10861 D32 -0.13720 0.00177 -0.00406 0.11261 0.10849 -0.02871 D33 -1.02798 0.00021 -0.00045 0.01065 0.01030 -1.01769 D34 2.03818 0.00034 -0.00404 0.09409 0.09001 2.12818 D35 -0.92344 -0.00036 0.00036 -0.02021 -0.01978 -0.94322 D36 3.13851 -0.00053 0.00054 -0.02539 -0.02483 3.11368 D37 1.08611 0.00125 0.00074 -0.00656 -0.00583 1.08028 D38 -3.07856 -0.00054 0.00020 -0.01907 -0.01875 -3.09731 D39 0.98339 -0.00071 0.00038 -0.02425 -0.02380 0.95959 D40 -1.06901 0.00107 0.00058 -0.00542 -0.00480 -1.07381 D41 1.06130 0.00074 0.00017 -0.00168 -0.00143 1.05987 D42 -1.15993 0.00057 0.00035 -0.00687 -0.00649 -1.16642 D43 3.07085 0.00235 0.00055 0.01196 0.01252 3.08337 D44 3.10723 -0.00133 0.00019 -0.01183 -0.01157 3.09566 D45 -1.13846 -0.00127 0.00026 -0.01297 -0.01263 -1.15109 D46 0.97479 -0.00282 0.00017 -0.01652 -0.01626 0.95853 D47 1.06378 0.00010 -0.00025 -0.00157 -0.00191 1.06188 D48 3.10128 0.00017 -0.00018 -0.00271 -0.00297 3.09832 D49 -1.06866 -0.00139 -0.00026 -0.00627 -0.00659 -1.07525 D50 -1.02053 -0.00024 0.00009 -0.01283 -0.01275 -1.03328 D51 1.01696 -0.00017 0.00016 -0.01398 -0.01381 1.00316 D52 3.13021 -0.00173 0.00008 -0.01753 -0.01744 3.11278 D53 0.01254 0.00048 0.00018 0.00563 0.00575 0.01828 D54 2.21805 0.00077 -0.00049 0.01122 0.01072 2.22877 D55 -2.05587 0.00029 -0.00014 -0.00781 -0.00791 -2.06379 D56 -2.20004 0.00006 0.00023 0.00289 0.00307 -2.19697 D57 0.00547 0.00036 -0.00044 0.00847 0.00804 0.01351 D58 2.01474 -0.00012 -0.00009 -0.01055 -0.01059 2.00414 D59 2.11923 0.00026 0.00039 -0.00603 -0.00558 2.11365 D60 -1.95845 0.00056 -0.00028 -0.00044 -0.00061 -1.95906 D61 0.05082 0.00008 0.00007 -0.01947 -0.01925 0.03158 D62 1.80111 -0.00147 -0.00049 -0.00962 -0.01012 1.79099 D63 -2.37652 -0.00077 -0.00097 0.00320 0.00228 -2.37424 D64 -0.28860 0.00027 -0.00051 0.00945 0.00901 -0.27959 D65 -1.86426 0.00205 0.00029 0.02551 0.02590 -1.83836 D66 0.19935 0.00108 0.00031 0.03064 0.03107 0.23042 D67 2.30111 0.00209 0.00081 0.02866 0.02958 2.33068 D68 0.00184 0.00006 -0.00002 0.00406 0.00402 0.00587 D69 2.13403 0.00058 -0.00003 0.00322 0.00316 2.13720 D70 -2.10272 0.00103 0.00002 0.00821 0.00823 -2.09450 D71 -2.12781 -0.00063 0.00002 0.00034 0.00037 -2.12745 D72 0.00438 -0.00012 0.00001 -0.00050 -0.00049 0.00389 D73 2.05081 0.00034 0.00006 0.00449 0.00457 2.05538 D74 2.10766 -0.00093 -0.00004 -0.00171 -0.00175 2.10591 D75 -2.04333 -0.00041 -0.00005 -0.00254 -0.00261 -2.04594 D76 0.00310 0.00004 0.00001 0.00244 0.00245 0.00555 D77 0.41824 0.00072 0.00074 0.01147 0.01208 0.43032 D78 2.47186 -0.00357 -0.00065 -0.05261 -0.05327 2.41858 D79 -1.62039 -0.00047 -0.00052 -0.01989 -0.02035 -1.64073 D80 -0.38388 -0.00047 -0.00058 -0.02360 -0.02388 -0.40776 D81 -2.39756 -0.00071 0.00003 0.00380 0.00326 -2.39429 D82 1.67496 0.00108 0.00330 -0.00833 -0.00470 1.67026 Item Value Threshold Converged? Maximum Force 0.028149 0.000450 NO RMS Force 0.002897 0.000300 NO Maximum Displacement 0.207535 0.001800 NO RMS Displacement 0.030588 0.001200 NO Predicted change in Energy=-2.977473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291657 0.536976 0.383469 2 6 0 -1.796650 0.396405 0.196802 3 6 0 -2.668113 2.845629 0.198249 4 6 0 -3.737832 1.793937 0.386902 5 1 0 -3.892496 -0.349700 0.498931 6 1 0 -4.763479 2.103346 0.505233 7 6 0 -1.364449 1.105530 -1.115416 8 1 0 -0.274211 1.020488 -1.298322 9 6 0 -1.897550 2.563461 -1.123291 10 1 0 -1.120067 3.322108 -1.323902 11 1 0 -3.087621 3.869503 0.174365 12 1 0 -1.475018 -0.662460 0.176990 13 6 0 -1.643042 2.650939 1.349660 14 1 0 -0.806218 3.361199 1.243646 15 1 0 -2.129840 2.883853 2.312883 16 6 0 -1.128138 1.193499 1.352662 17 1 0 -0.030667 1.165813 1.252200 18 1 0 -1.366143 0.706893 2.314626 19 8 0 -1.966527 0.492627 -2.282913 20 8 0 -2.787330 2.642083 -2.264138 21 6 0 -3.063779 1.320455 -2.730423 22 1 0 -3.011476 1.350711 -3.822522 23 1 0 -4.012253 0.964786 -2.292044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513160 0.000000 3 C 2.398540 2.599644 0.000000 4 C 1.333804 2.399462 1.511934 0.000000 5 H 1.077280 2.245112 3.435062 2.152127 0.000000 6 H 2.152812 3.436692 2.244054 1.077816 2.603091 7 C 2.506799 1.552923 2.540315 2.892025 3.333892 8 H 3.488150 2.223217 3.361790 3.928724 4.266090 9 C 2.884528 2.539479 1.555588 2.501897 3.885604 10 H 3.922739 3.366012 2.222706 3.480639 4.948864 11 H 3.345308 3.705336 1.106740 2.185387 4.307532 12 H 2.186655 1.106814 3.705485 3.346383 2.458794 13 C 2.849614 2.536849 1.553842 2.459574 3.845468 14 H 3.859217 3.296490 2.196662 3.432883 4.883696 15 H 3.252736 3.282714 2.182402 2.735500 4.105270 16 C 2.459913 1.555082 2.536480 2.846703 3.279024 17 H 3.432810 2.196485 3.299806 3.858283 4.216387 18 H 2.732370 2.183327 3.278471 3.243870 3.285666 19 O 2.977840 2.487389 3.490703 3.458156 3.486765 20 O 3.419890 3.475736 2.473660 2.941227 4.219799 21 C 3.219021 3.320863 3.325632 3.224322 3.728930 22 H 4.293137 4.305980 4.303403 4.294566 4.726791 23 H 2.803685 3.380282 3.397917 2.817720 3.087354 6 7 8 9 10 6 H 0.000000 7 C 3.895580 0.000000 8 H 4.957713 1.108741 0.000000 9 C 3.328264 1.552359 2.246470 0.000000 10 H 4.255063 2.239733 2.452260 1.104658 0.000000 11 H 2.457088 3.503199 4.266259 2.192242 2.532926 12 H 4.309455 2.192790 2.539842 3.503688 4.272640 13 C 3.278726 2.922756 3.397628 2.487551 2.805691 14 H 4.217507 3.311320 3.496221 2.725763 2.586954 15 H 3.288289 3.937193 4.467247 3.458887 3.799726 16 C 3.842090 2.480926 2.790492 2.932427 3.419800 17 H 4.882257 2.718127 2.566242 3.328908 3.531671 18 H 4.094615 3.453129 3.787354 3.943159 4.487626 19 O 4.265104 1.449550 2.027804 2.374412 3.105182 20 O 3.444534 2.388545 3.142950 1.448939 2.031316 21 C 3.737829 2.354180 3.150013 2.342654 3.124569 22 H 4.729211 3.178244 3.738081 3.161874 3.702288 23 H 3.112140 2.900884 3.868274 2.897191 3.854738 11 12 13 14 15 11 H 0.000000 12 H 4.810321 0.000000 13 C 2.225539 3.518807 0.000000 14 H 2.570318 4.216028 1.102716 0.000000 15 H 2.542068 4.191321 1.104093 1.767231 0.000000 16 C 3.519794 2.224212 1.545725 2.194184 2.186944 17 H 4.220976 2.566088 2.194277 2.328363 2.912600 18 H 4.188830 2.540959 2.187955 2.916480 2.307030 19 O 4.324160 2.761690 4.237752 4.691657 5.183240 20 O 2.746458 4.312920 3.790648 4.092247 4.630321 21 C 3.864713 3.861239 4.520593 5.005442 5.362033 22 H 4.724957 4.733884 5.505876 5.879736 6.385218 23 H 3.921160 3.896359 4.660288 5.340652 5.332134 16 17 18 19 20 16 C 0.000000 17 H 1.102407 0.000000 18 H 1.103996 1.767159 0.000000 19 O 3.796251 4.086288 4.641523 0.000000 20 O 4.234685 4.705656 5.170088 2.300920 0.000000 21 C 4.520444 5.008490 5.358260 1.445520 1.428476 22 H 5.509466 5.888312 6.386408 2.049055 2.036281 23 H 4.653419 5.334332 5.318817 2.099527 2.077147 21 22 23 21 C 0.000000 22 H 1.093769 0.000000 23 H 1.103758 1.868919 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 0.614920 -0.628456 1.482215 2 6 0 0.718475 -1.297103 0.128761 3 6 0 0.723348 1.301690 0.062436 4 6 0 0.620262 0.704893 1.447770 5 1 0 0.545026 -1.239857 2.366431 6 1 0 0.555015 1.362351 2.299345 7 6 0 -0.427683 -0.795786 -0.791333 8 1 0 -0.396637 -1.267285 -1.794343 9 6 0 -0.436165 0.756294 -0.819565 10 1 0 -0.423723 1.184440 -1.837801 11 1 0 0.690513 2.407805 0.079898 12 1 0 0.686693 -2.400921 0.203671 13 6 0 2.037958 0.756718 -0.561447 14 1 0 2.151150 1.118788 -1.596857 15 1 0 2.899870 1.152806 0.003569 16 6 0 2.038108 -0.788392 -0.517817 17 1 0 2.155303 -1.208618 -1.530228 18 1 0 2.896342 -1.153173 0.073093 19 8 0 -1.732289 -1.156482 -0.272587 20 8 0 -1.721994 1.144412 -0.276028 21 6 0 -2.327584 0.008219 0.342737 22 1 0 -3.382624 0.013204 0.054299 23 1 0 -2.112496 0.018544 1.425286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0332581 1.1671713 1.0612897 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1025230811 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.002565 0.007366 -0.004599 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113607421419 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002186641 -0.009094668 -0.001486061 2 6 0.001562551 -0.000829150 0.000037819 3 6 0.001246812 0.001821772 -0.000847949 4 6 -0.004810658 0.007915068 -0.001349207 5 1 0.000028855 -0.001213224 0.000197864 6 1 -0.000578155 0.000790642 0.000186808 7 6 -0.001874535 -0.002392724 -0.003997536 8 1 -0.001621962 -0.000674558 -0.000039104 9 6 -0.002833658 0.001962460 0.001662564 10 1 -0.000701206 0.001019271 -0.000695248 11 1 0.000197170 0.000410104 0.001156899 12 1 0.000238380 -0.000178418 0.000825831 13 6 0.000544481 0.001237751 -0.000241232 14 1 -0.000109865 0.000154225 0.000160984 15 1 0.000049641 0.000452051 0.000212510 16 6 0.000971049 -0.000782808 -0.000505095 17 1 0.000178583 -0.000139427 0.000275898 18 1 0.000281724 -0.000228834 0.000216814 19 8 -0.000831484 0.001004083 0.002432296 20 8 0.004210503 0.006568074 0.004193977 21 6 0.000204526 -0.006274542 0.001334035 22 1 -0.000931378 -0.001077605 -0.002836396 23 1 0.002391987 -0.000449544 -0.000896470 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094668 RMS 0.002359709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009729297 RMS 0.001296219 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.13D-03 DEPred=-2.98D-03 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 4.7358D+00 9.8949D-01 Trust test= 7.14D-01 RLast= 3.30D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00504 0.00796 0.00921 0.00994 Eigenvalues --- 0.01068 0.02092 0.02692 0.03275 0.03707 Eigenvalues --- 0.03868 0.04428 0.04543 0.04659 0.04981 Eigenvalues --- 0.05065 0.05114 0.05232 0.05755 0.06934 Eigenvalues --- 0.07707 0.07723 0.07911 0.07944 0.08196 Eigenvalues --- 0.08604 0.08669 0.09324 0.09440 0.10321 Eigenvalues --- 0.10620 0.11879 0.12417 0.14559 0.15833 Eigenvalues --- 0.16006 0.16910 0.18382 0.21117 0.24417 Eigenvalues --- 0.25810 0.27002 0.27203 0.27577 0.29556 Eigenvalues --- 0.29651 0.29989 0.30768 0.31421 0.31462 Eigenvalues --- 0.31504 0.31543 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31646 0.32157 0.35294 0.37252 Eigenvalues --- 0.38077 0.45859 0.56060 RFO step: Lambda=-7.56719379D-04 EMin= 4.42353402D-03 Quartic linear search produced a step of -0.17711. Iteration 1 RMS(Cart)= 0.01010230 RMS(Int)= 0.00007733 Iteration 2 RMS(Cart)= 0.00008167 RMS(Int)= 0.00004331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85946 0.00073 0.00072 0.00050 0.00119 2.86065 R2 2.52053 0.00973 0.01103 0.00314 0.01413 2.53466 R3 2.03576 0.00100 0.00116 0.00060 0.00177 2.03753 R4 2.93460 -0.00029 0.00032 -0.00341 -0.00311 2.93149 R5 2.09157 0.00023 0.00047 -0.00025 0.00022 2.09179 R6 2.93868 0.00110 0.00281 -0.00351 -0.00069 2.93799 R7 2.85714 0.00172 0.00069 0.00397 0.00465 2.86179 R8 2.93963 -0.00080 0.00126 -0.00600 -0.00471 2.93493 R9 2.09144 0.00028 0.00019 0.00043 0.00061 2.09205 R10 2.93634 0.00087 0.00201 -0.00195 0.00006 2.93640 R11 2.03678 0.00080 0.00110 0.00016 0.00126 2.03804 R12 2.09522 -0.00154 0.00074 -0.00566 -0.00492 2.09029 R13 2.93353 0.00356 0.00079 0.00986 0.01068 2.94421 R14 2.73925 -0.00311 0.00044 -0.00851 -0.00809 2.73117 R15 2.08750 0.00033 0.00094 -0.00051 0.00043 2.08793 R16 2.73810 -0.00300 -0.00074 -0.00749 -0.00822 2.72988 R17 2.08383 0.00000 -0.00054 0.00093 0.00039 2.08422 R18 2.08643 0.00026 -0.00052 0.00151 0.00099 2.08742 R19 2.92100 0.00261 0.00243 -0.00013 0.00232 2.92331 R20 2.08325 0.00016 -0.00052 0.00133 0.00081 2.08406 R21 2.08625 0.00023 -0.00047 0.00135 0.00088 2.08713 R22 2.73164 -0.00281 -0.00731 0.00372 -0.00359 2.72805 R23 2.69943 0.00745 0.00772 0.04394 0.05165 2.75108 R24 2.06692 0.00276 0.00343 0.00338 0.00682 2.07374 R25 2.08580 -0.00227 -0.00139 -0.00510 -0.00649 2.07931 A1 2.00244 -0.00090 -0.00100 -0.00013 -0.00114 2.00130 A2 2.08037 -0.00026 0.00094 -0.00263 -0.00148 2.07889 A3 2.20037 0.00116 -0.00046 0.00275 0.00249 2.20286 A4 1.91431 -0.00033 0.00331 -0.01307 -0.00977 1.90453 A5 1.95864 -0.00054 -0.00026 0.00069 0.00045 1.95908 A6 1.86024 0.00123 -0.00352 0.01330 0.00977 1.87001 A7 1.91862 0.00066 -0.00211 0.00831 0.00620 1.92483 A8 1.84873 -0.00094 -0.00175 0.00252 0.00077 1.84950 A9 1.95924 -0.00010 0.00435 -0.01193 -0.00758 1.95166 A10 1.90742 -0.00046 0.00358 -0.01158 -0.00798 1.89944 A11 1.95845 -0.00049 -0.00017 0.00215 0.00199 1.96045 A12 1.86203 0.00120 -0.00358 0.01329 0.00968 1.87171 A13 1.91478 0.00082 -0.00294 0.01186 0.00890 1.92368 A14 1.85460 -0.00095 -0.00151 -0.00152 -0.00303 1.85157 A15 1.96272 -0.00017 0.00468 -0.01471 -0.01001 1.95271 A16 2.00262 -0.00090 -0.00022 -0.00124 -0.00142 2.00119 A17 2.20078 0.00105 -0.00085 0.00240 0.00178 2.20257 A18 2.07977 -0.00014 0.00057 -0.00126 -0.00046 2.07932 A19 1.95848 -0.00045 -0.00089 -0.00473 -0.00562 1.95286 A20 1.91513 0.00030 0.00190 -0.00236 -0.00046 1.91467 A21 1.95185 -0.00062 -0.00006 -0.00269 -0.00279 1.94907 A22 1.99202 -0.00030 -0.00108 0.00508 0.00400 1.99602 A23 1.81638 -0.00039 -0.00180 -0.00494 -0.00676 1.80962 A24 1.82387 0.00153 0.00189 0.01051 0.01242 1.83628 A25 1.91363 0.00074 0.00069 0.00055 0.00121 1.91484 A26 1.95881 -0.00054 -0.00068 -0.00119 -0.00189 1.95692 A27 1.93357 0.00062 -0.00158 0.00733 0.00578 1.93935 A28 1.98692 0.00022 -0.00070 0.00898 0.00830 1.99521 A29 1.83987 -0.00079 -0.00162 0.00017 -0.00145 1.83843 A30 1.82550 -0.00029 0.00386 -0.01616 -0.01232 1.81318 A31 1.92697 -0.00017 -0.00045 -0.00069 -0.00115 1.92582 A32 1.90622 -0.00010 0.00054 -0.00055 -0.00001 1.90621 A33 1.91701 0.00033 0.00063 0.00065 0.00128 1.91828 A34 1.85729 -0.00012 0.00011 -0.00301 -0.00291 1.85438 A35 1.93340 -0.00008 -0.00076 0.00129 0.00055 1.93395 A36 1.92206 0.00011 -0.00008 0.00222 0.00212 1.92418 A37 1.91628 0.00067 0.00095 0.00060 0.00155 1.91783 A38 1.92555 -0.00012 0.00014 0.00005 0.00018 1.92573 A39 1.90609 -0.00024 0.00022 -0.00080 -0.00058 1.90551 A40 1.93385 -0.00031 -0.00100 0.00184 0.00086 1.93470 A41 1.92354 0.00005 -0.00021 0.00102 0.00080 1.92434 A42 1.85767 -0.00007 -0.00013 -0.00283 -0.00296 1.85471 A43 1.89915 0.00022 0.00040 -0.00169 -0.00135 1.89780 A44 1.90250 -0.00102 -0.00010 -0.00806 -0.00814 1.89436 A45 1.85656 0.00014 0.00081 -0.00298 -0.00216 1.85440 A46 1.86362 -0.00009 -0.00029 0.00385 0.00365 1.86727 A47 1.92280 -0.00126 -0.00118 0.00683 0.00570 1.92850 A48 1.86615 0.00132 0.00987 -0.01142 -0.00153 1.86462 A49 1.91218 0.00069 -0.00471 0.00742 0.00273 1.91491 A50 2.03372 -0.00069 -0.00393 -0.00426 -0.00820 2.02552 D1 -0.98058 -0.00037 0.00433 -0.01104 -0.00666 -0.98724 D2 -3.11847 -0.00061 0.00485 -0.01283 -0.00794 -3.12641 D3 1.01328 -0.00098 0.00200 -0.00747 -0.00545 1.00783 D4 2.16086 0.00013 0.01812 -0.04061 -0.02247 2.13839 D5 0.02298 -0.00011 0.01864 -0.04240 -0.02376 -0.00078 D6 -2.12846 -0.00048 0.01578 -0.03704 -0.02126 -2.14972 D7 0.00398 -0.00008 -0.00051 -0.00332 -0.00383 0.00014 D8 3.14095 0.00047 0.01467 -0.03016 -0.01548 3.12547 D9 -3.13746 -0.00062 -0.01533 0.02861 0.01329 -3.12416 D10 -0.00049 -0.00006 -0.00015 0.00177 0.00165 0.00116 D11 -3.13297 0.00097 -0.00247 0.01780 0.01532 -3.11766 D12 0.91621 0.00147 -0.00186 0.01658 0.01472 0.93094 D13 -1.09932 -0.00023 -0.00533 0.00672 0.00141 -1.09792 D14 -0.97150 0.00051 -0.00200 0.01542 0.01342 -0.95807 D15 3.07769 0.00101 -0.00139 0.01421 0.01283 3.09052 D16 1.06216 -0.00068 -0.00486 0.00435 -0.00049 1.06167 D17 1.14896 0.00019 0.00100 0.00723 0.00823 1.15719 D18 -1.08503 0.00069 0.00161 0.00602 0.00764 -1.07740 D19 -3.10057 -0.00101 -0.00187 -0.00384 -0.00568 -3.10625 D20 -0.96548 -0.00010 -0.00219 0.00830 0.00616 -0.95932 D21 -3.10174 -0.00007 -0.00166 0.00556 0.00392 -3.09782 D22 1.14543 0.00023 -0.00171 0.00942 0.00774 1.15317 D23 1.07254 -0.00034 -0.00085 0.00079 -0.00007 1.07247 D24 -1.06372 -0.00032 -0.00033 -0.00195 -0.00231 -1.06603 D25 -3.09974 -0.00002 -0.00038 0.00192 0.00151 -3.09822 D26 -3.11654 -0.00020 -0.00212 0.00578 0.00369 -3.11285 D27 1.03038 -0.00018 -0.00159 0.00304 0.00145 1.03184 D28 -1.00563 0.00013 -0.00164 0.00691 0.00527 -1.00035 D29 0.98061 0.00021 -0.00374 0.01207 0.00830 0.98891 D30 -2.15671 -0.00031 -0.01786 0.03690 0.01905 -2.13766 D31 3.10861 0.00061 -0.00510 0.02047 0.01533 3.12394 D32 -0.02871 0.00009 -0.01922 0.04529 0.02608 -0.00263 D33 -1.01769 0.00092 -0.00182 0.01259 0.01075 -1.00694 D34 2.12818 0.00040 -0.01594 0.03741 0.02150 2.14968 D35 -0.94322 -0.00066 0.00350 -0.00411 -0.00062 -0.94384 D36 3.11368 -0.00112 0.00440 -0.01553 -0.01113 3.10255 D37 1.08028 -0.00082 0.00103 0.00068 0.00172 1.08200 D38 -3.09731 -0.00029 0.00332 -0.00693 -0.00363 -3.10095 D39 0.95959 -0.00075 0.00422 -0.01834 -0.01415 0.94544 D40 -1.07381 -0.00045 0.00085 -0.00213 -0.00129 -1.07510 D41 1.05987 0.00002 0.00025 0.00498 0.00523 1.06510 D42 -1.16642 -0.00044 0.00115 -0.00644 -0.00528 -1.17170 D43 3.08337 -0.00014 -0.00222 0.00977 0.00758 3.09094 D44 3.09566 -0.00006 0.00205 -0.00640 -0.00438 3.09128 D45 -1.15109 -0.00036 0.00224 -0.01079 -0.00857 -1.15966 D46 0.95853 -0.00008 0.00288 -0.00800 -0.00516 0.95337 D47 1.06188 0.00036 0.00034 0.00130 0.00165 1.06353 D48 3.09832 0.00006 0.00053 -0.00309 -0.00254 3.09578 D49 -1.07525 0.00034 0.00117 -0.00030 0.00087 -1.07438 D50 -1.03328 0.00006 0.00226 -0.00379 -0.00156 -1.03484 D51 1.00316 -0.00024 0.00245 -0.00818 -0.00575 0.99741 D52 3.11278 0.00004 0.00309 -0.00539 -0.00234 3.11043 D53 0.01828 -0.00030 -0.00102 -0.00820 -0.00923 0.00905 D54 2.22877 -0.00025 -0.00190 -0.00239 -0.00429 2.22447 D55 -2.06379 -0.00097 0.00140 -0.01724 -0.01587 -2.07966 D56 -2.19697 0.00029 -0.00054 -0.00386 -0.00440 -2.20137 D57 0.01351 0.00034 -0.00142 0.00194 0.00054 0.01405 D58 2.00414 -0.00038 0.00188 -0.01290 -0.01104 1.99310 D59 2.11365 -0.00002 0.00099 -0.00664 -0.00570 2.10795 D60 -1.95906 0.00004 0.00011 -0.00083 -0.00076 -1.95982 D61 0.03158 -0.00068 0.00341 -0.01567 -0.01234 0.01924 D62 1.79099 0.00109 0.00179 0.00965 0.01140 1.80239 D63 -2.37424 -0.00003 -0.00040 -0.00056 -0.00096 -2.37520 D64 -0.27959 0.00013 -0.00160 0.00757 0.00595 -0.27364 D65 -1.83836 -0.00076 -0.00459 0.01003 0.00538 -1.83298 D66 0.23042 -0.00001 -0.00550 0.01460 0.00900 0.23941 D67 2.33068 -0.00027 -0.00524 0.01725 0.01197 2.34266 D68 0.00587 -0.00006 -0.00071 -0.00130 -0.00202 0.00385 D69 2.13720 0.00003 -0.00056 0.00039 -0.00017 2.13703 D70 -2.09450 -0.00022 -0.00146 -0.00134 -0.00279 -2.09729 D71 -2.12745 -0.00003 -0.00007 -0.00172 -0.00180 -2.12925 D72 0.00389 0.00007 0.00009 -0.00004 0.00005 0.00393 D73 2.05538 -0.00019 -0.00081 -0.00177 -0.00258 2.05280 D74 2.10591 0.00010 0.00031 -0.00017 0.00013 2.10604 D75 -2.04594 0.00019 0.00046 0.00152 0.00198 -2.04396 D76 0.00555 -0.00006 -0.00043 -0.00021 -0.00065 0.00490 D77 0.43032 -0.00040 -0.00214 -0.00118 -0.00329 0.42703 D78 2.41858 0.00113 0.00944 -0.01381 -0.00437 2.41421 D79 -1.64073 -0.00063 0.00360 -0.01196 -0.00835 -1.64909 D80 -0.40776 -0.00006 0.00423 -0.00960 -0.00545 -0.41320 D81 -2.39429 -0.00063 -0.00058 -0.00742 -0.00791 -2.40220 D82 1.67026 -0.00111 0.00083 0.00077 0.00155 1.67181 Item Value Threshold Converged? Maximum Force 0.009729 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.052773 0.001800 NO RMS Displacement 0.010110 0.001200 NO Predicted change in Energy=-4.809494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292378 0.533461 0.376328 2 6 0 -1.795211 0.396236 0.199633 3 6 0 -2.668268 2.850453 0.204708 4 6 0 -3.742210 1.797061 0.379083 5 1 0 -3.893197 -0.356823 0.471005 6 1 0 -4.770552 2.106845 0.477426 7 6 0 -1.371622 1.103798 -1.114288 8 1 0 -0.285451 1.010239 -1.301406 9 6 0 -1.900126 2.569429 -1.115556 10 1 0 -1.126357 3.331934 -1.317151 11 1 0 -3.083448 3.876668 0.194794 12 1 0 -1.469825 -0.661723 0.187885 13 6 0 -1.639044 2.653187 1.352013 14 1 0 -0.803335 3.364766 1.243913 15 1 0 -2.121584 2.887550 2.317624 16 6 0 -1.122685 1.194959 1.351544 17 1 0 -0.025139 1.167223 1.247279 18 1 0 -1.354374 0.706956 2.314874 19 8 0 -1.972834 0.482888 -2.272658 20 8 0 -2.779603 2.657397 -2.258193 21 6 0 -3.066116 1.309125 -2.726648 22 1 0 -3.014311 1.335699 -3.822478 23 1 0 -4.016888 0.960756 -2.296086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513790 0.000000 3 C 2.405706 2.604887 0.000000 4 C 1.341284 2.405268 1.514396 0.000000 5 H 1.078217 2.245503 3.443542 2.161125 0.000000 6 H 2.161193 3.443254 2.246536 1.078482 2.615234 7 C 2.497303 1.551277 2.543982 2.886253 3.317365 8 H 3.476165 2.215738 3.366390 3.923304 4.245719 9 C 2.882577 2.542341 1.553098 2.494749 3.879750 10 H 3.923133 3.371398 2.219317 3.475016 4.945688 11 H 3.354645 3.711197 1.107064 2.189223 4.319078 12 H 2.187618 1.106929 3.711055 3.353492 2.458831 13 C 2.859846 2.538936 1.553875 2.470396 3.862324 14 H 3.868375 3.299471 2.196005 3.441310 4.898454 15 H 3.268199 3.286190 2.182809 2.752006 4.132138 16 C 2.469047 1.554718 2.538646 2.858342 3.295316 17 H 3.440213 2.196620 3.302477 3.868731 4.229325 18 H 2.746619 2.182917 3.282331 3.261499 3.313170 19 O 2.959878 2.480178 3.496617 3.448111 3.452621 20 O 3.422681 3.481779 2.472963 2.936327 4.215938 21 C 3.206449 3.318386 3.335689 3.215704 3.699247 22 H 4.283793 4.306527 4.316532 4.289034 4.697985 23 H 2.801659 3.388679 3.412287 2.816272 3.067264 6 7 8 9 10 6 H 0.000000 7 C 3.884891 0.000000 8 H 4.948021 1.106135 0.000000 9 C 3.315256 1.558009 2.252285 0.000000 10 H 4.242818 2.250755 2.469339 1.104886 0.000000 11 H 2.461397 3.511816 4.275958 2.196848 2.532374 12 H 4.317823 2.195988 2.533019 3.510621 4.281635 13 C 3.296928 2.924852 3.401783 2.482756 2.801425 14 H 4.231864 3.316027 3.505802 2.720773 2.581564 15 H 3.318563 3.939826 4.471360 3.454992 3.794674 16 C 3.860382 2.480042 2.788051 2.929192 3.418861 17 H 4.898419 2.719198 2.566749 3.326372 3.531991 18 H 4.123854 3.452090 3.783128 3.941383 4.487105 19 O 4.245871 1.445271 2.017100 2.387012 3.121951 20 O 3.427914 2.388430 3.138370 1.444589 2.018361 21 C 3.715851 2.348015 3.138908 2.354468 3.137053 22 H 4.708314 3.175925 3.729397 3.176622 3.718331 23 H 3.094172 2.900783 3.862053 2.908980 3.864708 11 12 13 14 15 11 H 0.000000 12 H 4.816723 0.000000 13 C 2.218641 3.517451 0.000000 14 H 2.561564 4.215687 1.102922 0.000000 15 H 2.531788 4.190216 1.104616 1.765891 0.000000 16 C 3.517702 2.218530 1.546951 2.195821 2.189971 17 H 4.219251 2.560171 2.196304 2.331265 2.915518 18 H 4.187065 2.531934 2.189967 2.917971 2.311624 19 O 4.340452 2.759968 4.237907 4.694595 5.184131 20 O 2.756100 4.326127 3.786090 4.082983 4.628613 21 C 3.889396 3.863533 4.525320 5.011107 5.369195 22 H 4.753922 4.739002 5.513846 5.888450 6.395784 23 H 3.946941 3.910253 4.671948 5.351428 5.347059 16 17 18 19 20 16 C 0.000000 17 H 1.102837 0.000000 18 H 1.104459 1.765919 0.000000 19 O 3.790071 4.080660 4.634452 0.000000 20 O 4.232529 4.700641 5.171889 2.319391 0.000000 21 C 4.519028 5.005974 5.358135 1.443620 1.455809 22 H 5.510768 5.887782 6.388880 2.052780 2.061301 23 H 4.662238 5.341547 5.330511 2.099300 2.100215 21 22 23 21 C 0.000000 22 H 1.097375 0.000000 23 H 1.100323 1.864300 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 0.595729 -0.653586 1.476869 2 6 0 0.715922 -1.301703 0.114130 3 6 0 0.730824 1.302963 0.083640 4 6 0 0.603475 0.687587 1.461497 5 1 0 0.498776 -1.280109 2.349005 6 1 0 0.514841 1.334910 2.319542 7 6 0 -0.427292 -0.783684 -0.797560 8 1 0 -0.397172 -1.248195 -1.800982 9 6 0 -0.424032 0.774270 -0.810174 10 1 0 -0.406170 1.221050 -1.820541 11 1 0 0.715156 2.409495 0.114181 12 1 0 0.689844 -2.406816 0.171879 13 6 0 2.044357 0.759481 -0.543882 14 1 0 2.162169 1.136899 -1.573500 15 1 0 2.907235 1.145681 0.027490 16 6 0 2.037505 -0.787314 -0.523029 17 1 0 2.155829 -1.194133 -1.541236 18 1 0 2.893989 -1.165636 0.062753 19 8 0 -1.727213 -1.156057 -0.287314 20 8 0 -1.711002 1.163271 -0.281757 21 6 0 -2.328961 -0.001235 0.335844 22 1 0 -3.386337 0.006919 0.042379 23 1 0 -2.127609 0.001556 1.417584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0227896 1.1696181 1.0607638 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8858714978 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006296 0.002815 0.001188 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113819941913 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530057 -0.000197964 -0.001268327 2 6 0.000028769 -0.000295957 0.001341730 3 6 0.000089005 -0.000204975 0.000577150 4 6 -0.000448459 0.000135726 -0.000838190 5 1 0.000216341 -0.000094209 0.000593994 6 1 0.000242152 0.000224234 0.000497203 7 6 -0.000048230 -0.000142576 -0.001462486 8 1 0.000179223 0.000293095 -0.000112668 9 6 -0.001476875 -0.000093906 -0.001188634 10 1 0.000604793 0.000228720 0.000108061 11 1 -0.000106112 -0.000018428 0.000355188 12 1 0.000025841 -0.000207361 0.000288416 13 6 0.000202051 0.000044026 0.000229346 14 1 -0.000076042 -0.000053121 0.000081465 15 1 0.000123087 0.000018350 -0.000037137 16 6 0.000105837 -0.000002822 0.000031642 17 1 -0.000086712 0.000042428 0.000115047 18 1 0.000115330 0.000042555 0.000036073 19 8 -0.003946780 0.003967056 0.000170343 20 8 -0.000851675 -0.010180865 -0.002175282 21 6 0.003754749 0.005837716 0.002326061 22 1 -0.000275608 0.000005849 -0.000090129 23 1 0.002159370 0.000652429 0.000421134 ------------------------------------------------------------------- Cartesian Forces: Max 0.010180865 RMS 0.001753026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008722914 RMS 0.000883902 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 Update second derivatives using D2CorX and points 7 8 9 DE= -2.13D-04 DEPred=-4.81D-04 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.09D-01 DXMaxT set to 2.82D+00 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00501 0.00778 0.00957 0.01070 Eigenvalues --- 0.01308 0.01968 0.02236 0.03228 0.03656 Eigenvalues --- 0.03724 0.04424 0.04569 0.04676 0.04963 Eigenvalues --- 0.05061 0.05134 0.05273 0.05812 0.06935 Eigenvalues --- 0.07622 0.07730 0.07810 0.07963 0.07965 Eigenvalues --- 0.08465 0.08687 0.09344 0.09565 0.10369 Eigenvalues --- 0.10701 0.11896 0.12429 0.15774 0.15997 Eigenvalues --- 0.16832 0.18397 0.20162 0.23328 0.25018 Eigenvalues --- 0.25824 0.26950 0.27174 0.27634 0.29311 Eigenvalues --- 0.29804 0.30670 0.31396 0.31408 0.31462 Eigenvalues --- 0.31498 0.31580 0.31581 0.31582 0.31582 Eigenvalues --- 0.31633 0.32047 0.33953 0.34808 0.37647 Eigenvalues --- 0.38857 0.45376 0.55790 RFO step: Lambda=-4.38777723D-04 EMin= 4.42634689D-03 Quartic linear search produced a step of -0.35835. Iteration 1 RMS(Cart)= 0.00745715 RMS(Int)= 0.00009794 Iteration 2 RMS(Cart)= 0.00008893 RMS(Int)= 0.00004875 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86065 0.00017 -0.00043 0.00143 0.00102 2.86167 R2 2.53466 0.00000 -0.00506 0.00012 -0.00490 2.52975 R3 2.03753 0.00001 -0.00063 -0.00085 -0.00149 2.03605 R4 2.93149 0.00124 0.00111 0.00014 0.00124 2.93273 R5 2.09179 0.00020 -0.00008 -0.00027 -0.00035 2.09144 R6 2.93799 0.00024 0.00025 -0.00101 -0.00077 2.93722 R7 2.86179 -0.00011 -0.00167 0.00366 0.00201 2.86380 R8 2.93493 0.00078 0.00169 -0.00296 -0.00130 2.93363 R9 2.09205 0.00002 -0.00022 -0.00015 -0.00037 2.09168 R10 2.93640 0.00041 -0.00002 -0.00003 -0.00005 2.93635 R11 2.03804 -0.00012 -0.00045 -0.00148 -0.00193 2.03611 R12 2.09029 0.00017 0.00176 -0.00473 -0.00296 2.08733 R13 2.94421 -0.00172 -0.00383 0.00680 0.00289 2.94710 R14 2.73117 -0.00135 0.00290 -0.00948 -0.00661 2.72455 R15 2.08793 0.00056 -0.00015 0.00021 0.00006 2.08799 R16 2.72988 -0.00081 0.00295 -0.00561 -0.00265 2.72723 R17 2.08422 -0.00010 -0.00014 -0.00012 -0.00026 2.08396 R18 2.08742 -0.00008 -0.00035 0.00050 0.00014 2.08756 R19 2.92331 0.00007 -0.00083 0.00000 -0.00082 2.92249 R20 2.08406 -0.00010 -0.00029 0.00023 -0.00006 2.08400 R21 2.08713 -0.00001 -0.00031 0.00049 0.00018 2.08730 R22 2.72805 -0.00394 0.00129 -0.01290 -0.01159 2.71645 R23 2.75108 -0.00872 -0.01851 -0.01702 -0.03548 2.71560 R24 2.07374 0.00008 -0.00244 0.00154 -0.00090 2.07284 R25 2.07931 -0.00191 0.00233 -0.00428 -0.00196 2.07735 A1 2.00130 -0.00011 0.00041 0.00020 0.00058 2.00189 A2 2.07889 -0.00013 0.00053 -0.00479 -0.00443 2.07447 A3 2.20286 0.00024 -0.00089 0.00495 0.00388 2.20675 A4 1.90453 -0.00014 0.00350 -0.01267 -0.00915 1.89538 A5 1.95908 -0.00019 -0.00016 0.00020 0.00005 1.95913 A6 1.87001 0.00032 -0.00350 0.01259 0.00909 1.87910 A7 1.92483 0.00032 -0.00222 0.00909 0.00685 1.93168 A8 1.84950 -0.00028 -0.00028 0.00128 0.00101 1.85051 A9 1.95166 -0.00004 0.00272 -0.01063 -0.00790 1.94376 A10 1.89944 0.00003 0.00286 -0.01012 -0.00724 1.89220 A11 1.96045 -0.00027 -0.00071 0.00112 0.00042 1.96087 A12 1.87171 0.00024 -0.00347 0.01225 0.00877 1.88048 A13 1.92368 0.00022 -0.00319 0.01198 0.00878 1.93246 A14 1.85157 -0.00018 0.00109 -0.00237 -0.00128 1.85029 A15 1.95271 -0.00004 0.00359 -0.01321 -0.00961 1.94310 A16 2.00119 0.00000 0.00051 -0.00031 0.00018 2.00137 A17 2.20257 0.00025 -0.00064 0.00487 0.00407 2.20663 A18 2.07932 -0.00025 0.00016 -0.00421 -0.00421 2.07511 A19 1.95286 -0.00024 0.00201 -0.00022 0.00179 1.95465 A20 1.91467 0.00018 0.00017 -0.00182 -0.00165 1.91302 A21 1.94907 0.00095 0.00100 -0.00162 -0.00056 1.94851 A22 1.99602 0.00016 -0.00143 0.00399 0.00257 1.99859 A23 1.80962 0.00034 0.00242 -0.00198 0.00046 1.81007 A24 1.83628 -0.00140 -0.00445 0.00169 -0.00283 1.83345 A25 1.91484 0.00011 -0.00043 0.00046 0.00003 1.91487 A26 1.95692 -0.00027 0.00068 0.00176 0.00244 1.95936 A27 1.93935 0.00090 -0.00207 0.00883 0.00675 1.94610 A28 1.99521 0.00004 -0.00297 0.00745 0.00445 1.99967 A29 1.83843 -0.00113 0.00052 -0.00815 -0.00765 1.83078 A30 1.81318 0.00035 0.00442 -0.01112 -0.00669 1.80649 A31 1.92582 0.00002 0.00041 0.00001 0.00043 1.92625 A32 1.90621 0.00007 0.00000 -0.00018 -0.00017 1.90603 A33 1.91828 -0.00006 -0.00046 0.00038 -0.00009 1.91819 A34 1.85438 -0.00005 0.00104 -0.00309 -0.00205 1.85233 A35 1.93395 0.00008 -0.00020 0.00107 0.00087 1.93482 A36 1.92418 -0.00006 -0.00076 0.00172 0.00097 1.92515 A37 1.91783 -0.00013 -0.00056 0.00047 -0.00011 1.91773 A38 1.92573 0.00011 -0.00007 0.00116 0.00110 1.92683 A39 1.90551 0.00009 0.00021 -0.00039 -0.00017 1.90534 A40 1.93470 0.00004 -0.00031 0.00118 0.00087 1.93557 A41 1.92434 -0.00002 -0.00029 0.00063 0.00035 1.92469 A42 1.85471 -0.00007 0.00106 -0.00315 -0.00209 1.85262 A43 1.89780 0.00061 0.00049 0.00246 0.00292 1.90072 A44 1.89436 0.00139 0.00292 0.00545 0.00838 1.90274 A45 1.85440 0.00073 0.00077 0.00564 0.00634 1.86074 A46 1.86727 0.00027 -0.00131 0.01421 0.01271 1.87997 A47 1.92850 -0.00087 -0.00204 -0.03502 -0.03714 1.89136 A48 1.86462 0.00011 0.00055 0.01799 0.01839 1.88301 A49 1.91491 -0.00066 -0.00098 -0.00193 -0.00311 1.91180 A50 2.02552 0.00050 0.00294 0.00137 0.00427 2.02979 D1 -0.98724 0.00014 0.00239 -0.01003 -0.00762 -0.99487 D2 -3.12641 -0.00004 0.00285 -0.01277 -0.00991 -3.13632 D3 1.00783 -0.00009 0.00195 -0.00827 -0.00631 1.00152 D4 2.13839 0.00043 0.00805 0.01335 0.02136 2.15975 D5 -0.00078 0.00025 0.00851 0.01061 0.01907 0.01830 D6 -2.14972 0.00020 0.00762 0.01511 0.02267 -2.12705 D7 0.00014 0.00011 0.00137 -0.00195 -0.00058 -0.00044 D8 3.12547 0.00032 0.00555 0.02352 0.02918 -3.12854 D9 -3.12416 -0.00020 -0.00476 -0.02716 -0.03204 3.12698 D10 0.00116 0.00000 -0.00059 -0.00169 -0.00229 -0.00112 D11 -3.11766 0.00007 -0.00549 0.01845 0.01296 -3.10470 D12 0.93094 -0.00010 -0.00528 0.01478 0.00949 0.94042 D13 -1.09792 0.00095 -0.00050 0.01479 0.01431 -1.08361 D14 -0.95807 -0.00005 -0.00481 0.01616 0.01134 -0.94673 D15 3.09052 -0.00022 -0.00460 0.01249 0.00787 3.09839 D16 1.06167 0.00083 0.00018 0.01251 0.01270 1.07436 D17 1.15719 -0.00009 -0.00295 0.00922 0.00627 1.16346 D18 -1.07740 -0.00026 -0.00274 0.00555 0.00280 -1.07460 D19 -3.10625 0.00079 0.00204 0.00557 0.00763 -3.09863 D20 -0.95932 0.00009 -0.00221 0.00889 0.00666 -0.95266 D21 -3.09782 0.00007 -0.00141 0.00633 0.00491 -3.09291 D22 1.15317 0.00004 -0.00277 0.00970 0.00692 1.16009 D23 1.07247 -0.00005 0.00003 0.00091 0.00094 1.07340 D24 -1.06603 -0.00008 0.00083 -0.00165 -0.00082 -1.06685 D25 -3.09822 -0.00010 -0.00054 0.00173 0.00119 -3.09703 D26 -3.11285 0.00014 -0.00132 0.00677 0.00544 -3.10741 D27 1.03184 0.00011 -0.00052 0.00421 0.00369 1.03552 D28 -1.00035 0.00009 -0.00189 0.00758 0.00569 -0.99466 D29 0.98891 -0.00007 -0.00297 0.00962 0.00663 0.99554 D30 -2.13766 -0.00026 -0.00683 -0.01400 -0.02079 -2.15845 D31 3.12394 0.00005 -0.00549 0.01846 0.01296 3.13689 D32 -0.00263 -0.00014 -0.00935 -0.00516 -0.01447 -0.01710 D33 -1.00694 0.00000 -0.00385 0.01109 0.00724 -0.99970 D34 2.14968 -0.00019 -0.00770 -0.01253 -0.02018 2.12950 D35 -0.94384 -0.00012 0.00022 -0.00224 -0.00201 -0.94584 D36 3.10255 -0.00005 0.00399 -0.01387 -0.00987 3.09268 D37 1.08200 -0.00090 -0.00062 -0.00674 -0.00737 1.07463 D38 -3.10095 0.00005 0.00130 -0.00471 -0.00339 -3.10434 D39 0.94544 0.00012 0.00507 -0.01635 -0.01126 0.93418 D40 -1.07510 -0.00073 0.00046 -0.00921 -0.00876 -1.08387 D41 1.06510 0.00008 -0.00188 0.00591 0.00405 1.06915 D42 -1.17170 0.00015 0.00189 -0.00572 -0.00382 -1.17552 D43 3.09094 -0.00070 -0.00271 0.00141 -0.00132 3.08962 D44 3.09128 0.00006 0.00157 -0.00635 -0.00476 3.08651 D45 -1.15966 0.00005 0.00307 -0.01019 -0.00711 -1.16677 D46 0.95337 -0.00002 0.00185 -0.00795 -0.00608 0.94729 D47 1.06353 0.00000 -0.00059 0.00064 0.00004 1.06357 D48 3.09578 -0.00001 0.00091 -0.00321 -0.00231 3.09347 D49 -1.07438 -0.00008 -0.00031 -0.00097 -0.00127 -1.07566 D50 -1.03484 -0.00014 0.00056 -0.00496 -0.00440 -1.03924 D51 0.99741 -0.00014 0.00206 -0.00880 -0.00674 0.99067 D52 3.11043 -0.00021 0.00084 -0.00656 -0.00571 3.10472 D53 0.00905 0.00009 0.00331 -0.00827 -0.00496 0.00410 D54 2.22447 -0.00015 0.00154 0.00036 0.00191 2.22638 D55 -2.07966 -0.00039 0.00569 -0.01432 -0.00861 -2.08827 D56 -2.20137 0.00014 0.00158 -0.00958 -0.00802 -2.20939 D57 0.01405 -0.00010 -0.00019 -0.00095 -0.00115 0.01290 D58 1.99310 -0.00034 0.00396 -0.01563 -0.01167 1.98143 D59 2.10795 0.00050 0.00204 -0.01018 -0.00809 2.09986 D60 -1.95982 0.00026 0.00027 -0.00155 -0.00122 -1.96104 D61 0.01924 0.00002 0.00442 -0.01622 -0.01174 0.00749 D62 1.80239 0.00040 -0.00409 0.02020 0.01609 1.81848 D63 -2.37520 0.00081 0.00034 0.01789 0.01822 -2.35698 D64 -0.27364 0.00053 -0.00213 0.02222 0.02007 -0.25357 D65 -1.83298 -0.00003 -0.00193 0.00483 0.00296 -1.83002 D66 0.23941 -0.00010 -0.00322 0.00520 0.00199 0.24140 D67 2.34266 -0.00039 -0.00429 0.00480 0.00057 2.34323 D68 0.00385 -0.00002 0.00072 -0.00137 -0.00064 0.00321 D69 2.13703 0.00005 0.00006 0.00119 0.00125 2.13828 D70 -2.09729 -0.00003 0.00100 -0.00158 -0.00058 -2.09787 D71 -2.12925 -0.00006 0.00065 -0.00235 -0.00170 -2.13094 D72 0.00393 0.00001 -0.00002 0.00021 0.00019 0.00413 D73 2.05280 -0.00007 0.00092 -0.00256 -0.00164 2.05116 D74 2.10604 0.00000 -0.00005 -0.00025 -0.00030 2.10574 D75 -2.04396 0.00006 -0.00071 0.00231 0.00159 -2.04237 D76 0.00490 -0.00001 0.00023 -0.00047 -0.00024 0.00466 D77 0.42703 -0.00017 0.00118 -0.01850 -0.01742 0.40961 D78 2.41421 0.00041 0.00157 0.01106 0.01268 2.42689 D79 -1.64909 0.00066 0.00299 -0.00061 0.00224 -1.64685 D80 -0.41320 0.00015 0.00195 0.00641 0.00843 -0.40478 D81 -2.40220 -0.00054 0.00283 -0.02053 -0.01782 -2.42002 D82 1.67181 -0.00082 -0.00056 -0.03306 -0.03365 1.63816 Item Value Threshold Converged? Maximum Force 0.008723 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.043003 0.001800 NO RMS Displacement 0.007473 0.001200 NO Predicted change in Energy=-3.137843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295497 0.532247 0.363332 2 6 0 -1.796083 0.395802 0.201064 3 6 0 -2.670206 2.848712 0.204408 4 6 0 -3.745559 1.793012 0.364826 5 1 0 -3.889568 -0.359440 0.476602 6 1 0 -4.770101 2.106541 0.478572 7 6 0 -1.374538 1.101012 -1.115552 8 1 0 -0.291469 1.002865 -1.308942 9 6 0 -1.901220 2.568921 -1.114819 10 1 0 -1.130671 3.333651 -1.320449 11 1 0 -3.084470 3.875134 0.206108 12 1 0 -1.469179 -0.661560 0.200021 13 6 0 -1.639822 2.653148 1.350927 14 1 0 -0.805364 3.365963 1.242711 15 1 0 -2.121590 2.888925 2.316665 16 6 0 -1.122507 1.195720 1.350981 17 1 0 -0.024966 1.167830 1.247053 18 1 0 -1.352272 0.708022 2.315033 19 8 0 -1.984541 0.485001 -2.267563 20 8 0 -2.772307 2.651101 -2.262534 21 6 0 -3.057339 1.322523 -2.730188 22 1 0 -3.021159 1.336196 -3.826403 23 1 0 -3.994131 0.966758 -2.278209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514329 0.000000 3 C 2.404633 2.604011 0.000000 4 C 1.338689 2.404053 1.515460 0.000000 5 H 1.077429 2.242541 3.442843 2.160158 0.000000 6 H 2.160125 3.442154 2.244002 1.077463 2.618473 7 C 2.490116 1.551934 2.544702 2.879605 3.315607 8 H 3.470183 2.216417 3.369832 3.918745 4.241504 9 C 2.876975 2.542646 1.552411 2.488568 3.880908 10 H 3.920390 3.374719 2.220478 3.471506 4.947709 11 H 3.353230 3.710218 1.106869 2.190311 4.318908 12 H 2.187986 1.106744 3.710054 3.351714 2.454802 13 C 2.866152 2.538151 1.553848 2.479184 3.860244 14 H 3.873502 3.299759 2.196192 3.448130 4.896720 15 H 3.278339 3.285938 2.182712 2.765498 4.130794 16 C 2.477405 1.554311 2.538185 2.865250 3.292368 17 H 3.446926 2.197037 3.302994 3.874530 4.226262 18 H 2.759738 2.182502 3.282414 3.272358 3.310162 19 O 2.939804 2.477416 3.488253 3.426595 3.445671 20 O 3.414446 3.479756 2.476948 2.930282 4.220722 21 C 3.201738 3.322923 3.330312 3.205327 3.715523 22 H 4.274983 4.313426 4.319527 4.277831 4.705866 23 H 2.766700 3.362172 3.384954 2.780310 3.059202 6 7 8 9 10 6 H 0.000000 7 C 3.883577 0.000000 8 H 4.946863 1.104568 0.000000 9 C 3.314086 1.559536 2.254221 0.000000 10 H 4.241194 2.255245 2.477287 1.104917 0.000000 11 H 2.458356 3.516591 4.283241 2.202526 2.537895 12 H 4.316950 2.201442 2.536589 3.514466 4.288138 13 C 3.295214 2.926264 3.408282 2.480993 2.803313 14 H 4.229562 3.318941 3.515572 2.719214 2.583923 15 H 3.317428 3.941426 4.477900 3.453411 3.795826 16 C 3.859486 2.481184 2.793386 2.927840 3.421600 17 H 4.897759 2.721711 2.575140 3.325932 3.536301 18 H 4.124318 3.453092 3.787535 3.940580 4.489962 19 O 4.234383 1.441771 2.013363 2.382957 3.121046 20 O 3.435315 2.381618 3.127391 1.443189 2.012056 21 C 3.720803 2.342635 3.126046 2.345109 3.121546 22 H 4.710100 3.180470 3.728261 3.182226 3.720696 23 H 3.082381 2.869158 3.827596 2.881091 3.836521 11 12 13 14 15 11 H 0.000000 12 H 4.815682 0.000000 13 C 2.211531 3.512975 0.000000 14 H 2.555020 4.212932 1.102786 0.000000 15 H 2.520753 4.184707 1.104691 1.764481 0.000000 16 C 3.512733 2.212325 1.546515 2.195963 2.190355 17 H 4.215878 2.555131 2.196524 2.332558 2.915831 18 H 4.180750 2.522439 2.189909 2.917813 2.312616 19 O 4.338421 2.769327 4.232394 4.691740 5.178106 20 O 2.773066 4.328515 3.786770 4.082479 4.631313 21 C 3.890809 3.878784 4.520555 5.003096 5.366561 22 H 4.765644 4.755183 5.517898 5.892845 6.399804 23 H 3.931663 3.894666 4.642985 5.321776 5.321091 16 17 18 19 20 16 C 0.000000 17 H 1.102803 0.000000 18 H 1.104553 1.764580 0.000000 19 O 3.787095 4.081509 4.631380 0.000000 20 O 4.230539 4.697358 5.171670 2.304906 0.000000 21 C 4.518362 5.003765 5.360888 1.437485 1.437033 22 H 5.516332 5.894529 6.395078 2.056476 2.058298 23 H 4.633538 5.312455 5.305114 2.066557 2.080892 21 22 23 21 C 0.000000 22 H 1.096897 0.000000 23 H 1.099288 1.865493 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 0.585125 -0.662913 1.472624 2 6 0 0.721314 -1.301432 0.106265 3 6 0 0.729726 1.302540 0.094819 4 6 0 0.589072 0.675760 1.467401 5 1 0 0.508493 -1.299248 2.338683 6 1 0 0.515234 1.319197 2.328484 7 6 0 -0.425828 -0.780609 -0.799996 8 1 0 -0.401796 -1.241373 -1.803584 9 6 0 -0.422758 0.778919 -0.803838 10 1 0 -0.409886 1.235894 -1.809745 11 1 0 0.723684 2.408677 0.134607 12 1 0 0.707934 -2.406927 0.157095 13 6 0 2.043918 0.766878 -0.537960 14 1 0 2.161014 1.153195 -1.564208 15 1 0 2.906398 1.151674 0.035102 16 6 0 2.040494 -0.779607 -0.528830 17 1 0 2.160044 -1.179318 -1.549669 18 1 0 2.898627 -1.160861 0.052797 19 8 0 -1.720422 -1.151146 -0.284798 20 8 0 -1.714189 1.153746 -0.279903 21 6 0 -2.327714 0.001950 0.321774 22 1 0 -3.389556 0.003498 0.046689 23 1 0 -2.103388 -0.014121 1.397810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0294121 1.1715626 1.0630151 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2176019301 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003007 0.000689 -0.000824 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113896370738 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001392151 -0.002864183 0.001790147 2 6 0.000165155 -0.000262491 0.000109384 3 6 -0.000105149 -0.000274588 -0.000435570 4 6 -0.000376109 0.003619548 0.001922459 5 1 -0.000462958 -0.000426057 -0.000480813 6 1 -0.000532812 0.000107263 -0.000462032 7 6 0.001093161 0.000637886 0.000502878 8 1 0.001018188 0.000501483 0.000072329 9 6 0.000446699 0.000099435 -0.000427688 10 1 0.000990533 0.000093008 0.000572082 11 1 -0.000340595 -0.000019719 -0.000500399 12 1 -0.000071340 -0.000317226 -0.000434593 13 6 -0.000257313 -0.000595589 0.000443159 14 1 -0.000006394 -0.000039247 -0.000077452 15 1 0.000059873 -0.000124271 -0.000043246 16 6 -0.000637246 0.000214051 0.000306827 17 1 -0.000101243 0.000058798 -0.000097313 18 1 0.000010201 0.000076332 0.000040775 19 8 0.002178733 -0.000968861 -0.001364923 20 8 -0.000055448 0.001368674 -0.001524614 21 6 -0.002909416 -0.001979452 0.001300923 22 1 0.000368851 0.000461325 -0.000158186 23 1 -0.001867521 0.000633881 -0.001054135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619548 RMS 0.001005390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003247950 RMS 0.000589897 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 7 8 9 10 DE= -7.64D-05 DEPred=-3.14D-04 R= 2.44D-01 Trust test= 2.44D-01 RLast= 1.20D-01 DXMaxT set to 2.82D+00 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00443 0.00498 0.00755 0.00934 0.01062 Eigenvalues --- 0.01249 0.02075 0.02786 0.03241 0.03654 Eigenvalues --- 0.04023 0.04480 0.04666 0.04793 0.04960 Eigenvalues --- 0.05059 0.05226 0.05717 0.06691 0.06958 Eigenvalues --- 0.07418 0.07744 0.07860 0.07967 0.07976 Eigenvalues --- 0.08598 0.08907 0.09475 0.09637 0.10409 Eigenvalues --- 0.10858 0.11952 0.12440 0.15782 0.15997 Eigenvalues --- 0.16832 0.18428 0.19947 0.23519 0.25020 Eigenvalues --- 0.25796 0.27133 0.27293 0.27674 0.29760 Eigenvalues --- 0.29845 0.30690 0.31368 0.31458 0.31474 Eigenvalues --- 0.31498 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31649 0.32420 0.33806 0.34989 0.37525 Eigenvalues --- 0.38758 0.46993 0.57100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.16291461D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56446 0.43554 Iteration 1 RMS(Cart)= 0.00485887 RMS(Int)= 0.00003565 Iteration 2 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 0.00023 -0.00044 0.00071 0.00026 2.86193 R2 2.52975 0.00325 0.00214 0.00407 0.00620 2.53595 R3 2.03605 0.00056 0.00065 0.00074 0.00139 2.03744 R4 2.93273 0.00146 -0.00054 0.00343 0.00289 2.93562 R5 2.09144 0.00028 0.00015 0.00065 0.00080 2.09224 R6 2.93722 -0.00008 0.00033 0.00069 0.00103 2.93825 R7 2.86380 -0.00039 -0.00088 -0.00063 -0.00150 2.86230 R8 2.93363 0.00106 0.00056 0.00224 0.00281 2.93644 R9 2.09168 0.00011 0.00016 0.00022 0.00038 2.09206 R10 2.93635 0.00016 0.00002 0.00093 0.00095 2.93730 R11 2.03611 0.00049 0.00084 0.00049 0.00133 2.03744 R12 2.08733 0.00094 0.00129 0.00125 0.00254 2.08987 R13 2.94710 0.00025 -0.00126 -0.00026 -0.00150 2.94559 R14 2.72455 0.00185 0.00288 0.00126 0.00415 2.72871 R15 2.08799 0.00065 -0.00003 0.00163 0.00161 2.08959 R16 2.72723 0.00183 0.00115 0.00110 0.00224 2.72948 R17 2.08396 -0.00002 0.00011 -0.00022 -0.00011 2.08385 R18 2.08756 -0.00009 -0.00006 -0.00028 -0.00034 2.08722 R19 2.92249 -0.00024 0.00036 0.00018 0.00053 2.92302 R20 2.08400 -0.00009 0.00003 -0.00027 -0.00024 2.08375 R21 2.08730 0.00000 -0.00008 -0.00010 -0.00018 2.08712 R22 2.71645 0.00264 0.00505 -0.00059 0.00446 2.72091 R23 2.71560 0.00136 0.01545 -0.01018 0.00526 2.72086 R24 2.07284 0.00018 0.00039 0.00262 0.00301 2.07585 R25 2.07735 0.00095 0.00085 -0.00146 -0.00061 2.07674 A1 2.00189 -0.00040 -0.00025 -0.00052 -0.00077 2.00112 A2 2.07447 0.00032 0.00193 0.00093 0.00288 2.07735 A3 2.20675 0.00010 -0.00169 -0.00037 -0.00203 2.20471 A4 1.89538 0.00068 0.00399 0.00230 0.00628 1.90166 A5 1.95913 -0.00008 -0.00002 -0.00045 -0.00047 1.95866 A6 1.87910 -0.00065 -0.00396 -0.00261 -0.00657 1.87253 A7 1.93168 -0.00016 -0.00298 -0.00059 -0.00358 1.92810 A8 1.85051 -0.00017 -0.00044 0.00001 -0.00042 1.85008 A9 1.94376 0.00038 0.00344 0.00135 0.00479 1.94855 A10 1.89220 0.00088 0.00315 0.00397 0.00713 1.89933 A11 1.96087 -0.00022 -0.00018 -0.00130 -0.00148 1.95939 A12 1.88048 -0.00070 -0.00382 -0.00293 -0.00676 1.87372 A13 1.93246 -0.00028 -0.00383 -0.00069 -0.00451 1.92795 A14 1.85029 -0.00012 0.00056 -0.00011 0.00046 1.85074 A15 1.94310 0.00045 0.00419 0.00115 0.00533 1.94843 A16 2.00137 -0.00025 -0.00008 -0.00042 -0.00050 2.00087 A17 2.20663 0.00011 -0.00177 -0.00004 -0.00180 2.20484 A18 2.07511 0.00014 0.00183 0.00051 0.00236 2.07747 A19 1.95465 0.00010 -0.00078 0.00019 -0.00059 1.95406 A20 1.91302 0.00010 0.00072 0.00032 0.00104 1.91406 A21 1.94851 0.00007 0.00024 0.00183 0.00206 1.95057 A22 1.99859 -0.00033 -0.00112 -0.00121 -0.00233 1.99626 A23 1.81007 0.00019 -0.00020 0.00208 0.00188 1.81195 A24 1.83345 -0.00014 0.00123 -0.00324 -0.00200 1.83146 A25 1.91487 0.00004 -0.00001 -0.00031 -0.00033 1.91454 A26 1.95936 0.00003 -0.00106 -0.00188 -0.00295 1.95641 A27 1.94610 0.00003 -0.00294 0.00366 0.00073 1.94683 A28 1.99967 -0.00044 -0.00194 -0.00218 -0.00413 1.99554 A29 1.83078 0.00019 0.00333 -0.00187 0.00146 1.83224 A30 1.80649 0.00017 0.00291 0.00304 0.00595 1.81244 A31 1.92625 -0.00015 -0.00019 -0.00032 -0.00050 1.92574 A32 1.90603 -0.00004 0.00008 0.00064 0.00071 1.90675 A33 1.91819 0.00036 0.00004 0.00018 0.00022 1.91841 A34 1.85233 0.00010 0.00089 -0.00001 0.00088 1.85321 A35 1.93482 -0.00033 -0.00038 -0.00029 -0.00066 1.93415 A36 1.92515 0.00005 -0.00042 -0.00020 -0.00062 1.92453 A37 1.91773 0.00025 0.00005 0.00016 0.00021 1.91793 A38 1.92683 -0.00011 -0.00048 -0.00010 -0.00058 1.92625 A39 1.90534 -0.00001 0.00007 0.00080 0.00087 1.90621 A40 1.93557 -0.00032 -0.00038 -0.00057 -0.00095 1.93462 A41 1.92469 0.00011 -0.00015 -0.00012 -0.00028 1.92441 A42 1.85262 0.00007 0.00091 -0.00015 0.00076 1.85338 A43 1.90072 0.00031 -0.00127 0.00172 0.00045 1.90117 A44 1.90274 0.00042 -0.00365 0.00267 -0.00100 1.90173 A45 1.86074 -0.00114 -0.00276 -0.00278 -0.00555 1.85519 A46 1.87997 -0.00017 -0.00553 -0.00119 -0.00671 1.87326 A47 1.89136 0.00229 0.01617 0.00920 0.02538 1.91674 A48 1.88301 -0.00069 -0.00801 -0.00254 -0.01055 1.87246 A49 1.91180 0.00016 0.00135 -0.00027 0.00111 1.91291 A50 2.02979 -0.00055 -0.00186 -0.00257 -0.00444 2.02534 D1 -0.99487 0.00050 0.00332 0.00179 0.00511 -0.98976 D2 -3.13632 0.00028 0.00432 0.00122 0.00553 -3.13079 D3 1.00152 0.00031 0.00275 0.00162 0.00436 1.00588 D4 2.15975 0.00004 -0.00930 -0.00105 -0.01035 2.14940 D5 0.01830 -0.00018 -0.00831 -0.00162 -0.00992 0.00838 D6 -2.12705 -0.00015 -0.00988 -0.00122 -0.01109 -2.13814 D7 -0.00044 0.00009 0.00025 0.00060 0.00085 0.00042 D8 -3.12854 -0.00046 -0.01271 -0.00425 -0.01697 3.13768 D9 3.12698 0.00060 0.01396 0.00370 0.01767 -3.13854 D10 -0.00112 0.00004 0.00100 -0.00115 -0.00015 -0.00128 D11 -3.10470 -0.00058 -0.00564 -0.00183 -0.00748 -3.11217 D12 0.94042 -0.00030 -0.00413 -0.00063 -0.00476 0.93566 D13 -1.08361 -0.00022 -0.00623 0.00207 -0.00417 -1.08778 D14 -0.94673 -0.00033 -0.00494 -0.00122 -0.00616 -0.95289 D15 3.09839 -0.00005 -0.00343 -0.00002 -0.00345 3.09494 D16 1.07436 0.00002 -0.00553 0.00267 -0.00286 1.07150 D17 1.16346 -0.00006 -0.00273 0.00009 -0.00264 1.16082 D18 -1.07460 0.00022 -0.00122 0.00129 0.00007 -1.07453 D19 -3.09863 0.00029 -0.00332 0.00398 0.00066 -3.09797 D20 -0.95266 -0.00061 -0.00290 -0.00163 -0.00452 -0.95718 D21 -3.09291 -0.00030 -0.00214 -0.00095 -0.00308 -3.09599 D22 1.16009 -0.00031 -0.00301 -0.00117 -0.00418 1.15590 D23 1.07340 -0.00022 -0.00041 -0.00021 -0.00062 1.07279 D24 -1.06685 0.00009 0.00036 0.00047 0.00082 -1.06602 D25 -3.09703 0.00007 -0.00052 0.00024 -0.00028 -3.09731 D26 -3.10741 -0.00030 -0.00237 -0.00016 -0.00252 -3.10993 D27 1.03552 0.00001 -0.00161 0.00052 -0.00108 1.03444 D28 -0.99466 -0.00001 -0.00248 0.00029 -0.00218 -0.99685 D29 0.99554 -0.00041 -0.00289 -0.00237 -0.00525 0.99029 D30 -2.15845 0.00009 0.00905 0.00209 0.01113 -2.14731 D31 3.13689 -0.00029 -0.00564 -0.00130 -0.00694 3.12995 D32 -0.01710 0.00022 0.00630 0.00315 0.00945 -0.00765 D33 -0.99970 -0.00035 -0.00315 -0.00274 -0.00588 -1.00558 D34 2.12950 0.00016 0.00879 0.00172 0.01051 2.14000 D35 -0.94584 0.00004 0.00087 0.00249 0.00337 -0.94248 D36 3.09268 0.00057 0.00430 0.00714 0.01143 3.10411 D37 1.07463 0.00032 0.00321 0.00217 0.00538 1.08001 D38 -3.10434 -0.00010 0.00148 0.00187 0.00335 -3.10099 D39 0.93418 0.00043 0.00490 0.00652 0.01142 0.94560 D40 -1.08387 0.00018 0.00382 0.00155 0.00537 -1.07850 D41 1.06915 -0.00041 -0.00176 0.00093 -0.00083 1.06832 D42 -1.17552 0.00012 0.00166 0.00558 0.00724 -1.16828 D43 3.08962 -0.00013 0.00058 0.00061 0.00119 3.09081 D44 3.08651 0.00045 0.00208 0.00260 0.00468 3.09119 D45 -1.16677 0.00045 0.00310 0.00278 0.00587 -1.16090 D46 0.94729 0.00072 0.00265 0.00305 0.00569 0.95298 D47 1.06357 -0.00017 -0.00002 -0.00053 -0.00055 1.06302 D48 3.09347 -0.00016 0.00100 -0.00036 0.00065 3.09412 D49 -1.07566 0.00010 0.00056 -0.00008 0.00047 -1.07519 D50 -1.03924 -0.00001 0.00192 -0.00028 0.00164 -1.03760 D51 0.99067 -0.00001 0.00294 -0.00011 0.00283 0.99350 D52 3.10472 0.00026 0.00249 0.00017 0.00265 3.10738 D53 0.00410 0.00006 0.00216 -0.00154 0.00061 0.00471 D54 2.22638 -0.00021 -0.00083 -0.00611 -0.00694 2.21945 D55 -2.08827 -0.00010 0.00375 -0.00465 -0.00090 -2.08917 D56 -2.20939 0.00010 0.00349 -0.00112 0.00237 -2.20702 D57 0.01290 -0.00017 0.00050 -0.00568 -0.00518 0.00772 D58 1.98143 -0.00006 0.00508 -0.00422 0.00086 1.98229 D59 2.09986 0.00012 0.00352 -0.00105 0.00246 2.10231 D60 -1.96104 -0.00016 0.00053 -0.00562 -0.00510 -1.96613 D61 0.00749 -0.00005 0.00511 -0.00416 0.00094 0.00843 D62 1.81848 -0.00040 -0.00701 -0.00134 -0.00835 1.81013 D63 -2.35698 -0.00012 -0.00794 0.00110 -0.00684 -2.36381 D64 -0.25357 -0.00047 -0.00874 -0.00074 -0.00948 -0.26305 D65 -1.83002 0.00049 -0.00129 0.00815 0.00686 -1.82317 D66 0.24140 0.00067 -0.00087 0.00857 0.00771 0.24911 D67 2.34323 0.00034 -0.00025 0.00667 0.00640 2.34963 D68 0.00321 0.00001 0.00028 -0.00060 -0.00032 0.00289 D69 2.13828 -0.00018 -0.00054 -0.00100 -0.00154 2.13674 D70 -2.09787 -0.00022 0.00025 -0.00161 -0.00136 -2.09923 D71 -2.13094 0.00017 0.00074 -0.00013 0.00061 -2.13034 D72 0.00413 -0.00002 -0.00008 -0.00053 -0.00061 0.00352 D73 2.05116 -0.00006 0.00071 -0.00115 -0.00043 2.05073 D74 2.10574 0.00022 0.00013 0.00018 0.00031 2.10605 D75 -2.04237 0.00004 -0.00069 -0.00021 -0.00091 -2.04328 D76 0.00466 -0.00001 0.00010 -0.00083 -0.00073 0.00394 D77 0.40961 0.00063 0.00759 0.00600 0.01360 0.42321 D78 2.42689 -0.00082 -0.00552 0.00110 -0.00442 2.42247 D79 -1.64685 -0.00013 -0.00098 0.00308 0.00214 -1.64471 D80 -0.40478 -0.00065 -0.00367 -0.00890 -0.01256 -0.41734 D81 -2.42002 0.00045 0.00776 -0.00491 0.00287 -2.41715 D82 1.63816 0.00151 0.01466 0.00028 0.01494 1.65310 Item Value Threshold Converged? Maximum Force 0.003248 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.028163 0.001800 NO RMS Displacement 0.004851 0.001200 NO Predicted change in Energy=-1.582744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.293128 0.530110 0.374123 2 6 0 -1.794650 0.394468 0.201557 3 6 0 -2.670510 2.848101 0.202904 4 6 0 -3.744408 1.793924 0.375132 5 1 0 -3.890299 -0.361306 0.479983 6 1 0 -4.771172 2.105414 0.480841 7 6 0 -1.372366 1.100994 -1.115920 8 1 0 -0.287171 1.006043 -1.306635 9 6 0 -1.899856 2.567769 -1.116984 10 1 0 -1.124566 3.330686 -1.315989 11 1 0 -3.086734 3.873937 0.197661 12 1 0 -1.467873 -0.663359 0.195608 13 6 0 -1.641026 2.653166 1.351021 14 1 0 -0.806590 3.365897 1.242664 15 1 0 -2.123352 2.888407 2.316404 16 6 0 -1.122619 1.195827 1.352109 17 1 0 -0.025189 1.169656 1.247931 18 1 0 -1.352113 0.708975 2.316545 19 8 0 -1.980795 0.485879 -2.271988 20 8 0 -2.769766 2.650840 -2.267019 21 6 0 -3.062264 1.319077 -2.729543 22 1 0 -3.019076 1.337898 -3.827024 23 1 0 -4.009035 0.975681 -2.289738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514469 0.000000 3 C 2.406252 2.605273 0.000000 4 C 1.341969 2.406275 1.514664 0.000000 5 H 1.078166 2.245098 3.444554 2.162705 0.000000 6 H 2.162773 3.444564 2.245353 1.078167 2.619284 7 C 2.497091 1.553463 2.544967 2.886168 3.320424 8 H 3.476671 2.218369 3.369301 3.924485 4.247845 9 C 2.883862 2.544181 1.553898 2.495520 3.884798 10 H 3.924584 3.372437 2.220330 3.476363 4.950313 11 H 3.354835 3.711630 1.107073 2.188718 4.320036 12 H 2.188102 1.107166 3.711703 3.354561 2.457692 13 C 2.862017 2.539013 1.554353 2.472828 3.860698 14 H 3.870262 3.299933 2.196228 3.443035 4.897244 15 H 3.271452 3.286389 2.183550 2.755768 4.129792 16 C 2.471993 1.554854 2.539025 2.861116 3.293224 17 H 3.442671 2.196999 3.302572 3.870927 4.227608 18 H 2.751824 2.183558 3.283521 3.266386 3.310718 19 O 2.953993 2.482223 3.490113 3.439266 3.455036 20 O 3.427394 3.483666 2.479775 2.943669 4.227841 21 C 3.210686 3.324619 3.330260 3.214001 3.716233 22 H 4.286871 4.314945 4.317700 4.288610 4.711330 23 H 2.794138 3.383469 3.392767 2.800193 3.077822 6 7 8 9 10 6 H 0.000000 7 C 3.887208 0.000000 8 H 4.950753 1.105910 0.000000 9 C 3.318324 1.558742 2.252934 0.000000 10 H 4.245895 2.252322 2.470887 1.105766 0.000000 11 H 2.458698 3.514792 4.280803 2.200692 2.536998 12 H 4.319635 2.200493 2.537262 3.514214 4.284295 13 C 3.294702 2.926980 3.407209 2.483009 2.799769 14 H 4.229315 3.318555 3.512496 2.720327 2.578576 15 H 3.315618 3.942039 4.476747 3.455562 3.793081 16 C 3.859844 2.482445 2.793369 2.929632 3.417070 17 H 4.897797 2.721652 2.573171 3.325946 3.528790 18 H 4.124296 3.454837 3.788110 3.942621 4.485582 19 O 4.241127 1.443969 2.017633 2.382195 3.120895 20 O 3.442942 2.383228 3.129053 1.444377 2.018249 21 C 3.720922 2.346719 3.134294 2.347503 3.130395 22 H 4.713452 3.180859 3.731729 3.179553 3.723663 23 H 3.087598 2.888870 3.849635 2.891147 3.848947 11 12 13 14 15 11 H 0.000000 12 H 4.817444 0.000000 13 C 2.215986 3.516291 0.000000 14 H 2.559139 4.215273 1.102729 0.000000 15 H 2.527537 4.188373 1.104509 1.764873 0.000000 16 C 3.516073 2.216589 1.546798 2.195690 2.190013 17 H 4.217731 2.559036 2.195986 2.331113 2.915137 18 H 4.185160 2.528848 2.189883 2.917199 2.311868 19 O 4.336035 2.769994 4.235419 4.693191 5.181293 20 O 2.769672 4.329362 3.790023 4.084513 4.634874 21 C 3.885413 3.876679 4.522247 5.005594 5.367116 22 H 4.757538 4.753192 5.517346 5.891487 6.399071 23 H 3.929082 3.914192 4.655809 5.333541 5.332060 16 17 18 19 20 16 C 0.000000 17 H 1.102674 0.000000 18 H 1.104459 1.764905 0.000000 19 O 3.791381 4.084333 4.636771 0.000000 20 O 4.234175 4.699093 5.175870 2.304247 0.000000 21 C 4.520762 5.006640 5.362820 1.439843 1.439818 22 H 5.517260 5.894644 6.396698 2.054775 2.054164 23 H 4.652194 5.331393 5.324304 2.086618 2.083857 21 22 23 21 C 0.000000 22 H 1.098492 0.000000 23 H 1.098965 1.863992 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 0.598617 -0.662044 1.473977 2 6 0 0.722178 -1.302080 0.106973 3 6 0 0.727321 1.303141 0.091395 4 6 0 0.601545 0.679899 1.466152 5 1 0 0.516090 -1.295415 2.342581 6 1 0 0.520707 1.323819 2.327127 7 6 0 -0.427538 -0.782464 -0.799339 8 1 0 -0.402026 -1.242886 -1.804525 9 6 0 -0.427076 0.776266 -0.805470 10 1 0 -0.409065 1.227970 -1.814607 11 1 0 0.713713 2.409472 0.129559 12 1 0 0.704471 -2.407872 0.159188 13 6 0 2.041897 0.767654 -0.541971 14 1 0 2.156679 1.151957 -1.569175 15 1 0 2.904855 1.153574 0.029264 16 6 0 2.040321 -0.779102 -0.530651 17 1 0 2.157877 -1.179089 -1.551474 18 1 0 2.900234 -1.158201 0.049575 19 8 0 -1.724554 -1.152191 -0.283494 20 8 0 -1.719581 1.152050 -0.281599 21 6 0 -2.328208 0.000748 0.332528 22 1 0 -3.390036 0.003800 0.051107 23 1 0 -2.114755 0.001884 1.410563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268480 1.1684835 1.0609673 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9772486073 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000852 -0.001227 -0.000309 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114050929883 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131075 0.000739095 -0.000145906 2 6 -0.000059090 0.000132287 0.000209418 3 6 0.000093379 -0.000318313 -0.000133206 4 6 0.000432217 -0.000570130 -0.000116707 5 1 0.000036335 0.000024416 0.000077191 6 1 0.000057365 0.000013326 0.000115171 7 6 -0.000155533 0.000061366 0.000054056 8 1 0.000116281 0.000182807 -0.000022815 9 6 -0.000347773 -0.000028281 0.000087682 10 1 0.000172230 -0.000006684 0.000128337 11 1 -0.000072950 -0.000041164 -0.000100387 12 1 -0.000032394 0.000025706 -0.000099417 13 6 0.000022900 -0.000218685 -0.000002608 14 1 0.000013354 0.000002847 0.000005088 15 1 0.000004359 -0.000028388 -0.000041117 16 6 -0.000233678 0.000081340 -0.000144702 17 1 -0.000012644 0.000016855 -0.000017456 18 1 0.000010126 0.000007161 -0.000007554 19 8 -0.000193801 -0.000130724 -0.000055165 20 8 0.000228140 0.000233477 -0.000078986 21 6 0.000008364 0.000119971 0.000149600 22 1 0.000023472 -0.000100309 0.000146190 23 1 0.000020417 -0.000197976 -0.000006707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739095 RMS 0.000171239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698481 RMS 0.000096183 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 7 8 9 10 11 DE= -1.55D-04 DEPred=-1.58D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 4.7358D+00 2.0397D-01 Trust test= 9.77D-01 RLast= 6.80D-02 DXMaxT set to 2.82D+00 ITU= 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00443 0.00496 0.00765 0.00946 0.01068 Eigenvalues --- 0.01435 0.02079 0.02765 0.03249 0.03652 Eigenvalues --- 0.04058 0.04494 0.04664 0.04861 0.04961 Eigenvalues --- 0.05057 0.05219 0.05665 0.06804 0.06946 Eigenvalues --- 0.07648 0.07785 0.07879 0.07965 0.07985 Eigenvalues --- 0.08597 0.08716 0.09404 0.09682 0.10381 Eigenvalues --- 0.11058 0.11980 0.12442 0.15771 0.16003 Eigenvalues --- 0.16848 0.18401 0.20199 0.24273 0.25018 Eigenvalues --- 0.25778 0.27157 0.27222 0.27632 0.29695 Eigenvalues --- 0.29808 0.30935 0.31392 0.31462 0.31486 Eigenvalues --- 0.31500 0.31581 0.31581 0.31582 0.31582 Eigenvalues --- 0.31593 0.32545 0.33896 0.35169 0.37625 Eigenvalues --- 0.38827 0.47168 0.61291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.94185709D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93349 0.03542 0.03108 Iteration 1 RMS(Cart)= 0.00147656 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00016 -0.00005 -0.00044 -0.00049 2.86145 R2 2.53595 -0.00070 -0.00026 -0.00116 -0.00142 2.53454 R3 2.03744 -0.00003 -0.00005 0.00004 -0.00001 2.03743 R4 2.93562 -0.00016 -0.00023 0.00017 -0.00006 2.93556 R5 2.09224 -0.00003 -0.00004 0.00000 -0.00004 2.09220 R6 2.93825 -0.00027 -0.00004 -0.00058 -0.00063 2.93762 R7 2.86230 -0.00023 0.00004 -0.00088 -0.00085 2.86145 R8 2.93644 -0.00032 -0.00015 -0.00059 -0.00073 2.93571 R9 2.09206 -0.00001 -0.00001 0.00001 -0.00001 2.09206 R10 2.93730 -0.00010 -0.00006 -0.00001 -0.00008 2.93722 R11 2.03744 -0.00004 -0.00003 -0.00001 -0.00004 2.03740 R12 2.08987 0.00010 -0.00008 0.00052 0.00044 2.09031 R13 2.94559 -0.00019 0.00001 -0.00049 -0.00048 2.94511 R14 2.72871 -0.00004 -0.00007 0.00038 0.00031 2.72902 R15 2.08959 0.00009 -0.00011 0.00048 0.00037 2.08997 R16 2.72948 -0.00008 -0.00007 0.00007 0.00000 2.72948 R17 2.08385 0.00001 0.00002 -0.00001 0.00001 2.08386 R18 2.08722 -0.00004 0.00002 -0.00018 -0.00016 2.08706 R19 2.92302 -0.00033 -0.00001 -0.00062 -0.00063 2.92239 R20 2.08375 -0.00001 0.00002 -0.00008 -0.00007 2.08369 R21 2.08712 -0.00001 0.00001 -0.00006 -0.00005 2.08707 R22 2.72091 -0.00020 0.00006 -0.00075 -0.00069 2.72022 R23 2.72086 0.00015 0.00075 0.00021 0.00096 2.72183 R24 2.07585 -0.00015 -0.00017 0.00001 -0.00017 2.07568 R25 2.07674 0.00004 0.00010 0.00003 0.00013 2.07687 A1 2.00112 0.00003 0.00003 0.00002 0.00005 2.00117 A2 2.07735 -0.00002 -0.00005 -0.00004 -0.00009 2.07726 A3 2.20471 0.00000 0.00001 0.00002 0.00004 2.20475 A4 1.90166 -0.00004 -0.00013 0.00032 0.00018 1.90185 A5 1.95866 0.00005 0.00003 -0.00005 -0.00002 1.95864 A6 1.87253 -0.00003 0.00015 -0.00069 -0.00054 1.87199 A7 1.92810 -0.00003 0.00002 -0.00070 -0.00068 1.92743 A8 1.85008 0.00006 0.00000 0.00013 0.00012 1.85021 A9 1.94855 -0.00001 -0.00007 0.00101 0.00093 1.94948 A10 1.89933 0.00002 -0.00025 0.00140 0.00116 1.90048 A11 1.95939 0.00002 0.00009 -0.00067 -0.00059 1.95880 A12 1.87372 -0.00007 0.00018 -0.00104 -0.00086 1.87286 A13 1.92795 -0.00006 0.00003 -0.00063 -0.00060 1.92735 A14 1.85074 0.00008 0.00001 -0.00008 -0.00007 1.85067 A15 1.94843 0.00002 -0.00006 0.00106 0.00101 1.94944 A16 2.00087 0.00008 0.00003 0.00021 0.00023 2.00110 A17 2.20484 -0.00002 -0.00001 0.00003 0.00003 2.20486 A18 2.07747 -0.00006 -0.00003 -0.00023 -0.00025 2.07722 A19 1.95406 0.00009 -0.00002 0.00082 0.00080 1.95486 A20 1.91406 -0.00002 -0.00002 0.00018 0.00016 1.91422 A21 1.95057 -0.00013 -0.00012 -0.00062 -0.00075 1.94983 A22 1.99626 -0.00008 0.00007 -0.00162 -0.00155 1.99471 A23 1.81195 0.00004 -0.00014 0.00120 0.00106 1.81301 A24 1.83146 0.00009 0.00022 0.00001 0.00023 1.83168 A25 1.91454 -0.00006 0.00002 -0.00036 -0.00034 1.91421 A26 1.95641 0.00005 0.00012 -0.00042 -0.00031 1.95610 A27 1.94683 -0.00004 -0.00026 0.00094 0.00068 1.94751 A28 1.99554 -0.00004 0.00014 -0.00143 -0.00129 1.99425 A29 1.83224 0.00004 0.00014 -0.00021 -0.00007 1.83217 A30 1.81244 0.00004 -0.00019 0.00167 0.00149 1.81393 A31 1.92574 0.00001 0.00002 0.00006 0.00008 1.92582 A32 1.90675 0.00002 -0.00004 0.00007 0.00003 1.90677 A33 1.91841 -0.00004 -0.00001 -0.00011 -0.00012 1.91829 A34 1.85321 0.00000 0.00001 0.00011 0.00012 1.85332 A35 1.93415 0.00003 0.00002 -0.00002 0.00000 1.93415 A36 1.92453 -0.00002 0.00001 -0.00011 -0.00010 1.92444 A37 1.91793 0.00000 -0.00001 0.00000 -0.00001 1.91793 A38 1.92625 0.00001 0.00000 -0.00007 -0.00006 1.92619 A39 1.90621 0.00000 -0.00005 0.00020 0.00014 1.90636 A40 1.93462 -0.00001 0.00004 -0.00024 -0.00020 1.93442 A41 1.92441 0.00000 0.00001 0.00006 0.00007 1.92447 A42 1.85338 0.00000 0.00001 0.00005 0.00007 1.85345 A43 1.90117 -0.00012 -0.00012 -0.00031 -0.00043 1.90074 A44 1.90173 -0.00016 -0.00019 -0.00078 -0.00098 1.90076 A45 1.85519 0.00010 0.00017 -0.00032 -0.00015 1.85504 A46 1.87326 -0.00015 0.00005 -0.00091 -0.00086 1.87240 A47 1.91674 -0.00014 -0.00053 -0.00019 -0.00072 1.91602 A48 1.87246 0.00004 0.00013 0.00086 0.00099 1.87345 A49 1.91291 0.00017 0.00002 0.00130 0.00132 1.91423 A50 2.02534 -0.00001 0.00016 -0.00073 -0.00057 2.02478 D1 -0.98976 -0.00001 -0.00010 0.00073 0.00063 -0.98913 D2 -3.13079 0.00002 -0.00006 0.00143 0.00137 -3.12941 D3 1.00588 0.00002 -0.00009 0.00068 0.00059 1.00647 D4 2.14940 0.00003 0.00002 0.00161 0.00164 2.15104 D5 0.00838 0.00006 0.00007 0.00231 0.00238 0.01076 D6 -2.13814 0.00006 0.00003 0.00156 0.00159 -2.13655 D7 0.00042 0.00004 -0.00004 -0.00017 -0.00021 0.00021 D8 3.13768 0.00007 0.00022 0.00356 0.00378 3.14146 D9 -3.13854 -0.00001 -0.00018 -0.00112 -0.00130 -3.13984 D10 -0.00128 0.00002 0.00008 0.00261 0.00269 0.00141 D11 -3.11217 -0.00010 0.00009 -0.00094 -0.00085 -3.11302 D12 0.93566 -0.00004 0.00002 0.00044 0.00046 0.93612 D13 -1.08778 -0.00007 -0.00017 0.00069 0.00052 -1.08726 D14 -0.95289 -0.00008 0.00006 -0.00125 -0.00120 -0.95409 D15 3.09494 -0.00002 -0.00002 0.00012 0.00011 3.09505 D16 1.07150 -0.00005 -0.00020 0.00037 0.00017 1.07167 D17 1.16082 -0.00007 -0.00002 -0.00036 -0.00038 1.16044 D18 -1.07453 -0.00002 -0.00009 0.00102 0.00093 -1.07360 D19 -3.09797 -0.00004 -0.00028 0.00127 0.00099 -3.09698 D20 -0.95718 0.00003 0.00009 0.00011 0.00021 -0.95698 D21 -3.09599 0.00003 0.00005 0.00046 0.00051 -3.09549 D22 1.15590 0.00002 0.00006 0.00031 0.00038 1.15628 D23 1.07279 -0.00001 0.00001 0.00021 0.00023 1.07301 D24 -1.06602 0.00000 -0.00003 0.00056 0.00053 -1.06550 D25 -3.09731 -0.00001 -0.00002 0.00041 0.00040 -3.09691 D26 -3.10993 -0.00001 0.00000 0.00001 0.00001 -3.10992 D27 1.03444 -0.00001 -0.00004 0.00035 0.00031 1.03475 D28 -0.99685 -0.00002 -0.00003 0.00021 0.00018 -0.99667 D29 0.99029 0.00003 0.00014 -0.00052 -0.00038 0.98991 D30 -2.14731 0.00000 -0.00009 -0.00396 -0.00406 -2.15137 D31 3.12995 -0.00003 0.00006 -0.00078 -0.00072 3.12923 D32 -0.00765 -0.00006 -0.00018 -0.00422 -0.00440 -0.01205 D33 -1.00558 -0.00004 0.00017 -0.00059 -0.00043 -1.00601 D34 2.14000 -0.00007 -0.00007 -0.00403 -0.00410 2.13590 D35 -0.94248 0.00003 -0.00016 0.00179 0.00163 -0.94085 D36 3.10411 0.00008 -0.00045 0.00430 0.00384 3.10795 D37 1.08001 0.00002 -0.00013 0.00187 0.00174 1.08175 D38 -3.10099 0.00004 -0.00012 0.00210 0.00198 -3.09900 D39 0.94560 0.00009 -0.00041 0.00461 0.00420 0.94980 D40 -1.07850 0.00003 -0.00008 0.00218 0.00209 -1.07641 D41 1.06832 -0.00001 -0.00007 0.00122 0.00115 1.06947 D42 -1.16828 0.00005 -0.00036 0.00372 0.00336 -1.16492 D43 3.09081 -0.00001 -0.00004 0.00129 0.00126 3.09207 D44 3.09119 0.00000 -0.00016 0.00100 0.00083 3.09203 D45 -1.16090 0.00001 -0.00017 0.00121 0.00104 -1.15985 D46 0.95298 -0.00002 -0.00019 0.00105 0.00086 0.95385 D47 1.06302 -0.00003 0.00004 -0.00009 -0.00005 1.06297 D48 3.09412 -0.00001 0.00003 0.00013 0.00016 3.09427 D49 -1.07519 -0.00004 0.00001 -0.00003 -0.00002 -1.07521 D50 -1.03760 -0.00001 0.00003 0.00013 0.00015 -1.03745 D51 0.99350 0.00000 0.00002 0.00034 0.00036 0.99386 D52 3.10738 -0.00003 0.00000 0.00018 0.00018 3.10756 D53 0.00471 0.00000 0.00011 -0.00166 -0.00155 0.00316 D54 2.21945 0.00000 0.00040 -0.00365 -0.00325 2.21620 D55 -2.08917 0.00006 0.00033 -0.00246 -0.00214 -2.09130 D56 -2.20702 -0.00004 0.00009 -0.00164 -0.00155 -2.20857 D57 0.00772 -0.00004 0.00038 -0.00363 -0.00325 0.00447 D58 1.98229 0.00001 0.00031 -0.00244 -0.00214 1.98015 D59 2.10231 -0.00011 0.00009 -0.00230 -0.00221 2.10010 D60 -1.96613 -0.00011 0.00038 -0.00429 -0.00392 -1.97005 D61 0.00843 -0.00005 0.00030 -0.00310 -0.00280 0.00563 D62 1.81013 -0.00004 0.00006 0.00042 0.00047 1.81060 D63 -2.36381 0.00003 -0.00011 0.00180 0.00169 -2.36213 D64 -0.26305 0.00000 0.00001 0.00052 0.00053 -0.26252 D65 -1.82317 0.00012 -0.00055 0.00455 0.00400 -1.81916 D66 0.24911 0.00005 -0.00057 0.00449 0.00392 0.25302 D67 2.34963 0.00005 -0.00044 0.00355 0.00311 2.35274 D68 0.00289 -0.00001 0.00004 -0.00079 -0.00075 0.00214 D69 2.13674 0.00000 0.00006 -0.00104 -0.00097 2.13577 D70 -2.09923 0.00000 0.00011 -0.00108 -0.00097 -2.10020 D71 -2.13034 -0.00001 0.00001 -0.00078 -0.00077 -2.13111 D72 0.00352 -0.00001 0.00003 -0.00103 -0.00099 0.00252 D73 2.05073 -0.00001 0.00008 -0.00107 -0.00099 2.04974 D74 2.10605 -0.00002 -0.00001 -0.00085 -0.00086 2.10520 D75 -2.04328 -0.00002 0.00001 -0.00109 -0.00108 -2.04436 D76 0.00394 -0.00001 0.00006 -0.00113 -0.00107 0.00286 D77 0.42321 0.00005 -0.00036 0.00225 0.00189 0.42510 D78 2.42247 0.00008 -0.00010 0.00266 0.00255 2.42502 D79 -1.64471 -0.00014 -0.00021 0.00099 0.00078 -1.64392 D80 -0.41734 -0.00009 0.00057 -0.00436 -0.00379 -0.42113 D81 -2.41715 0.00001 0.00036 -0.00356 -0.00319 -2.42034 D82 1.65310 -0.00011 0.00005 -0.00408 -0.00403 1.64907 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.006091 0.001800 NO RMS Displacement 0.001477 0.001200 NO Predicted change in Energy=-4.517973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292776 0.530306 0.373992 2 6 0 -1.794592 0.394627 0.201159 3 6 0 -2.670653 2.847497 0.201681 4 6 0 -3.743898 1.793380 0.374412 5 1 0 -3.889707 -0.361076 0.481438 6 1 0 -4.770249 2.105010 0.483463 7 6 0 -1.372267 1.101123 -1.116282 8 1 0 -0.286811 1.007206 -1.307387 9 6 0 -1.898790 2.567975 -1.117215 10 1 0 -1.121359 3.329756 -1.313294 11 1 0 -3.087872 3.872918 0.195337 12 1 0 -1.467987 -0.663223 0.194331 13 6 0 -1.642106 2.652783 1.350622 14 1 0 -0.807876 3.365909 1.243238 15 1 0 -2.125386 2.887331 2.315601 16 6 0 -1.123195 1.195979 1.351638 17 1 0 -0.025792 1.170498 1.247376 18 1 0 -1.352379 0.708953 2.316028 19 8 0 -1.981932 0.485782 -2.271785 20 8 0 -2.766543 2.652319 -2.268787 21 6 0 -3.062507 1.319864 -2.728693 22 1 0 -3.020978 1.335564 -3.826199 23 1 0 -4.008903 0.977602 -2.287029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514212 0.000000 3 C 2.405432 2.604622 0.000000 4 C 1.341219 2.405478 1.514217 0.000000 5 H 1.078162 2.244805 3.443733 2.162035 0.000000 6 H 2.162082 3.443783 2.244770 1.078147 2.618575 7 C 2.497019 1.553430 2.544141 2.885485 3.320879 8 H 3.477111 2.219092 3.368480 3.924025 4.248877 9 C 2.884266 2.544093 1.553509 2.495871 3.885715 10 H 3.924144 3.370726 2.219918 3.476566 4.950460 11 H 3.353648 3.710945 1.107068 2.187902 4.318738 12 H 2.187840 1.107142 3.711013 3.353670 2.457326 13 C 2.860669 2.538461 1.554312 2.471657 3.858826 14 H 3.869233 3.299705 2.196254 3.442082 4.895757 15 H 3.269282 3.285401 2.183474 2.754001 4.126636 16 C 2.471031 1.554523 2.538610 2.860061 3.291695 17 H 3.441777 2.196633 3.301681 3.869672 4.226372 18 H 2.751102 2.183352 3.283547 3.265765 3.308885 19 O 2.953037 2.481704 3.488562 3.437542 3.454998 20 O 3.429890 3.484609 2.480020 2.946099 4.231523 21 C 3.209841 3.323808 3.327807 3.212128 3.716821 22 H 4.285314 4.313815 4.316536 4.286880 4.710521 23 H 2.791764 3.381436 3.388376 2.796245 3.077446 6 7 8 9 10 6 H 0.000000 7 C 3.887577 0.000000 8 H 4.951114 1.106145 0.000000 9 C 3.319907 1.558487 2.251809 0.000000 10 H 4.247674 2.251349 2.467943 1.105964 0.000000 11 H 2.457419 3.513757 4.279770 2.199906 2.537355 12 H 4.318755 2.199952 2.537847 3.513743 4.282169 13 C 3.292005 2.926785 3.407309 2.482599 2.797484 14 H 4.226999 3.318904 3.512930 2.720024 2.575934 15 H 3.311201 3.941515 4.476747 3.455077 3.791133 16 C 3.857599 2.482269 2.793847 2.929020 3.413923 17 H 4.895584 2.721155 2.573248 3.324508 3.524159 18 H 4.121784 3.454699 3.788605 3.942294 4.482628 19 O 4.241226 1.444134 2.018758 2.382324 3.122095 20 O 3.448081 2.382957 3.127261 1.444378 2.019534 21 C 3.721663 2.346195 3.134064 2.347100 3.132263 22 H 4.714359 3.180702 3.732011 3.180682 3.728277 23 H 3.086473 2.887517 3.848967 2.889693 3.849506 11 12 13 14 15 11 H 0.000000 12 H 4.816701 0.000000 13 C 2.216675 3.516138 0.000000 14 H 2.559987 4.215431 1.102733 0.000000 15 H 2.528493 4.187886 1.104426 1.764888 0.000000 16 C 3.516104 2.216951 1.546463 2.195398 2.189585 17 H 4.217368 2.559563 2.195519 2.330559 2.914947 18 H 4.185683 2.529394 2.189618 2.916637 2.311464 19 O 4.333876 2.768769 4.234761 4.693498 5.179973 20 O 2.768578 4.329668 3.790050 4.084104 4.634967 21 C 3.881840 3.875461 4.520511 5.004587 5.364703 22 H 4.755565 4.750957 5.516867 5.892310 6.397794 23 H 3.923429 3.912251 4.651930 5.330419 5.327185 16 17 18 19 20 16 C 0.000000 17 H 1.102639 0.000000 18 H 1.104431 1.764900 0.000000 19 O 3.790910 4.084092 4.636180 0.000000 20 O 4.234265 4.697969 5.176588 2.304237 0.000000 21 C 4.519444 5.005304 5.361619 1.439479 1.440328 22 H 5.516436 5.894026 6.395609 2.053765 2.055265 23 H 4.649182 5.328639 5.321412 2.085841 2.085298 21 22 23 21 C 0.000000 22 H 1.098404 0.000000 23 H 1.099034 1.863646 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 0.599820 -0.665005 1.472101 2 6 0 0.722507 -1.302025 0.103894 3 6 0 0.726001 1.302576 0.094131 4 6 0 0.601766 0.676202 1.467111 5 1 0 0.519538 -1.300301 2.339504 6 1 0 0.524564 1.318251 2.329789 7 6 0 -0.427799 -0.780847 -0.800713 8 1 0 -0.402948 -1.238234 -1.807558 9 6 0 -0.427455 0.777635 -0.804406 10 1 0 -0.406906 1.229699 -1.813550 11 1 0 0.710795 2.408768 0.135478 12 1 0 0.704247 -2.407894 0.153739 13 6 0 2.041022 0.769341 -0.540114 14 1 0 2.156084 1.156307 -1.566291 15 1 0 2.903540 1.153960 0.032501 16 6 0 2.039961 -0.777104 -0.532749 17 1 0 2.157047 -1.174223 -1.554708 18 1 0 2.900298 -1.157463 0.045971 19 8 0 -1.724148 -1.151834 -0.283632 20 8 0 -1.720760 1.152399 -0.281777 21 6 0 -2.326922 0.000144 0.334194 22 1 0 -3.389487 0.001123 0.055903 23 1 0 -2.110918 -0.000020 1.411792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273217 1.1687861 1.0613480 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0120891503 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000951 -0.000182 -0.000139 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114055682052 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037964 -0.000194832 -0.000140148 2 6 0.000099354 -0.000019343 -0.000003167 3 6 0.000094138 0.000039181 -0.000108836 4 6 -0.000123334 0.000126349 0.000077196 5 1 0.000013311 -0.000032637 0.000055776 6 1 -0.000030354 0.000027832 -0.000006253 7 6 -0.000005422 -0.000090473 -0.000011432 8 1 -0.000029784 0.000036359 -0.000025624 9 6 -0.000240667 0.000002938 -0.000032203 10 1 -0.000006789 0.000014076 0.000007140 11 1 -0.000023960 0.000029504 -0.000022640 12 1 0.000001904 0.000003262 -0.000030619 13 6 0.000042410 0.000018845 0.000039047 14 1 0.000011718 0.000024973 0.000014114 15 1 -0.000015681 0.000014902 0.000005519 16 6 -0.000032094 -0.000033439 -0.000037393 17 1 0.000041257 -0.000006685 0.000000526 18 1 0.000016701 -0.000013634 0.000021663 19 8 0.000136123 -0.000152556 0.000126204 20 8 0.000154875 -0.000074754 -0.000116592 21 6 -0.000078337 0.000244427 0.000065808 22 1 0.000002909 0.000062560 0.000111999 23 1 0.000009686 -0.000026856 0.000009914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244427 RMS 0.000076896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216177 RMS 0.000042207 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 7 8 9 10 11 12 DE= -4.75D-06 DEPred=-4.52D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 4.7358D+00 5.6388D-02 Trust test= 1.05D+00 RLast= 1.88D-02 DXMaxT set to 2.82D+00 ITU= 1 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.00465 0.00696 0.00926 0.01055 Eigenvalues --- 0.01389 0.02079 0.02696 0.03186 0.03574 Eigenvalues --- 0.04083 0.04472 0.04661 0.04858 0.04924 Eigenvalues --- 0.05043 0.05254 0.05681 0.06804 0.06931 Eigenvalues --- 0.07629 0.07783 0.07901 0.07965 0.07976 Eigenvalues --- 0.08484 0.08657 0.09415 0.09716 0.10397 Eigenvalues --- 0.10950 0.11975 0.12410 0.15687 0.16005 Eigenvalues --- 0.16834 0.18439 0.19941 0.24831 0.25607 Eigenvalues --- 0.26736 0.27173 0.27371 0.27757 0.29780 Eigenvalues --- 0.30196 0.31082 0.31454 0.31480 0.31487 Eigenvalues --- 0.31504 0.31571 0.31581 0.31582 0.31583 Eigenvalues --- 0.31844 0.32808 0.34210 0.35365 0.37722 Eigenvalues --- 0.38960 0.47825 0.65965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.12743703D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11172 -0.08270 -0.01133 -0.01769 Iteration 1 RMS(Cart)= 0.00137429 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86145 0.00008 -0.00003 0.00022 0.00019 2.86164 R2 2.53454 0.00022 -0.00007 0.00021 0.00015 2.53468 R3 2.03743 0.00003 0.00001 0.00005 0.00006 2.03749 R4 2.93556 -0.00007 0.00010 -0.00033 -0.00023 2.93533 R5 2.09220 0.00000 0.00001 -0.00002 0.00000 2.09219 R6 2.93762 0.00001 -0.00005 -0.00006 -0.00012 2.93751 R7 2.86145 0.00010 -0.00010 0.00030 0.00019 2.86165 R8 2.93571 -0.00006 -0.00002 -0.00044 -0.00046 2.93525 R9 2.09206 0.00004 0.00000 0.00014 0.00014 2.09220 R10 2.93722 0.00007 0.00002 0.00019 0.00021 2.93744 R11 2.03740 0.00004 0.00000 0.00008 0.00008 2.03748 R12 2.09031 -0.00003 0.00007 -0.00006 0.00001 2.09032 R13 2.94511 0.00009 -0.00005 0.00021 0.00016 2.94527 R14 2.72902 -0.00013 0.00004 -0.00031 -0.00027 2.72875 R15 2.08997 0.00000 0.00009 0.00009 0.00018 2.09015 R16 2.72948 -0.00014 0.00002 -0.00044 -0.00042 2.72905 R17 2.08386 0.00002 -0.00001 0.00011 0.00010 2.08396 R18 2.08706 0.00001 -0.00003 0.00004 0.00002 2.08708 R19 2.92239 0.00007 -0.00007 0.00018 0.00011 2.92250 R20 2.08369 0.00004 -0.00002 0.00016 0.00014 2.08383 R21 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R22 2.72022 0.00014 -0.00015 0.00079 0.00064 2.72086 R23 2.72183 -0.00018 -0.00037 -0.00033 -0.00070 2.72112 R24 2.07568 -0.00011 0.00005 -0.00039 -0.00033 2.07535 R25 2.07687 0.00000 -0.00004 0.00005 0.00001 2.07689 A1 2.00117 -0.00003 -0.00001 -0.00007 -0.00008 2.00109 A2 2.07726 -0.00001 0.00000 -0.00018 -0.00018 2.07708 A3 2.20475 0.00004 0.00001 0.00025 0.00026 2.20502 A4 1.90185 0.00000 0.00004 -0.00055 -0.00051 1.90134 A5 1.95864 -0.00001 -0.00002 0.00003 0.00002 1.95866 A6 1.87199 0.00003 -0.00009 0.00038 0.00029 1.87228 A7 1.92743 0.00001 -0.00006 -0.00025 -0.00031 1.92712 A8 1.85021 -0.00003 0.00002 0.00013 0.00014 1.85035 A9 1.94948 0.00001 0.00010 0.00027 0.00037 1.94986 A10 1.90048 0.00000 0.00021 0.00050 0.00071 1.90119 A11 1.95880 -0.00001 -0.00010 -0.00015 -0.00025 1.95856 A12 1.87286 0.00001 -0.00014 -0.00028 -0.00042 1.87244 A13 1.92735 0.00000 -0.00004 -0.00006 -0.00011 1.92724 A14 1.85067 -0.00001 -0.00002 -0.00025 -0.00027 1.85040 A15 1.94944 0.00001 0.00010 0.00024 0.00034 1.94978 A16 2.00110 -0.00003 0.00001 0.00001 0.00003 2.00113 A17 2.20486 0.00003 0.00002 0.00018 0.00020 2.20507 A18 2.07722 -0.00001 -0.00003 -0.00020 -0.00023 2.07698 A19 1.95486 0.00001 0.00010 0.00047 0.00058 1.95543 A20 1.91422 0.00004 0.00002 0.00004 0.00006 1.91428 A21 1.94983 -0.00003 -0.00003 -0.00066 -0.00069 1.94914 A22 1.99471 -0.00003 -0.00020 -0.00057 -0.00076 1.99395 A23 1.81301 0.00001 0.00018 0.00042 0.00060 1.81361 A24 1.83168 0.00001 -0.00008 0.00026 0.00018 1.83186 A25 1.91421 0.00000 -0.00005 0.00008 0.00003 1.91424 A26 1.95610 0.00000 -0.00008 -0.00025 -0.00033 1.95577 A27 1.94751 -0.00001 0.00022 0.00081 0.00103 1.94854 A28 1.99425 -0.00002 -0.00018 -0.00035 -0.00054 1.99372 A29 1.83217 0.00003 -0.00010 0.00006 -0.00005 1.83212 A30 1.81393 -0.00002 0.00022 -0.00029 -0.00007 1.81386 A31 1.92582 0.00000 0.00000 0.00008 0.00008 1.92591 A32 1.90677 -0.00001 0.00002 -0.00012 -0.00010 1.90668 A33 1.91829 0.00000 -0.00001 -0.00016 -0.00017 1.91812 A34 1.85332 -0.00001 0.00000 -0.00012 -0.00012 1.85320 A35 1.93415 0.00000 0.00000 0.00016 0.00015 1.93431 A36 1.92444 0.00002 -0.00001 0.00017 0.00015 1.92459 A37 1.91793 0.00002 0.00000 0.00018 0.00018 1.91811 A38 1.92619 0.00000 0.00000 -0.00007 -0.00007 1.92611 A39 1.90636 -0.00001 0.00004 0.00004 0.00008 1.90644 A40 1.93442 -0.00002 -0.00003 -0.00004 -0.00007 1.93435 A41 1.92447 0.00001 0.00001 0.00010 0.00010 1.92458 A42 1.85345 0.00000 -0.00001 -0.00023 -0.00024 1.85321 A43 1.90074 -0.00011 0.00002 -0.00059 -0.00057 1.90016 A44 1.90076 -0.00005 0.00001 -0.00065 -0.00064 1.90011 A45 1.85504 0.00009 -0.00007 0.00028 0.00021 1.85525 A46 1.87240 -0.00001 -0.00007 -0.00005 -0.00012 1.87228 A47 1.91602 -0.00002 0.00000 -0.00020 -0.00020 1.91583 A48 1.87345 -0.00010 0.00013 -0.00052 -0.00039 1.87306 A49 1.91423 0.00002 0.00012 0.00055 0.00067 1.91491 A50 2.02478 0.00002 -0.00012 -0.00004 -0.00016 2.02461 D1 -0.98913 0.00000 0.00008 -0.00092 -0.00084 -0.98997 D2 -3.12941 0.00000 0.00014 -0.00023 -0.00009 -3.12951 D3 1.00647 -0.00002 0.00008 -0.00085 -0.00077 1.00570 D4 2.15104 0.00003 0.00026 0.00214 0.00240 2.15344 D5 0.01076 0.00003 0.00032 0.00283 0.00315 0.01391 D6 -2.13655 0.00001 0.00026 0.00221 0.00247 -2.13408 D7 0.00021 0.00002 -0.00001 0.00092 0.00091 0.00112 D8 3.14146 0.00001 0.00045 -0.00142 -0.00097 3.14049 D9 -3.13984 -0.00001 -0.00020 -0.00241 -0.00261 3.14074 D10 0.00141 -0.00002 0.00026 -0.00474 -0.00449 -0.00308 D11 -3.11302 0.00001 -0.00008 0.00101 0.00093 -3.11209 D12 0.93612 0.00002 0.00008 0.00137 0.00145 0.93757 D13 -1.08726 0.00001 0.00019 0.00141 0.00160 -1.08566 D14 -0.95409 0.00000 -0.00011 0.00051 0.00040 -0.95369 D15 3.09505 0.00000 0.00005 0.00087 0.00092 3.09597 D16 1.07167 -0.00001 0.00016 0.00091 0.00107 1.07274 D17 1.16044 -0.00001 -0.00001 0.00077 0.00076 1.16121 D18 -1.07360 0.00000 0.00016 0.00112 0.00128 -1.07232 D19 -3.09698 -0.00001 0.00026 0.00117 0.00143 -3.09555 D20 -0.95698 -0.00001 0.00001 0.00063 0.00064 -0.95633 D21 -3.09549 0.00000 0.00005 0.00060 0.00066 -3.09483 D22 1.15628 0.00001 0.00004 0.00090 0.00094 1.15722 D23 1.07301 -0.00002 0.00002 0.00024 0.00027 1.07328 D24 -1.06550 -0.00001 0.00007 0.00021 0.00028 -1.06522 D25 -3.09691 0.00000 0.00006 0.00051 0.00056 -3.09635 D26 -3.10992 -0.00002 0.00002 0.00017 0.00019 -3.10973 D27 1.03475 -0.00001 0.00007 0.00013 0.00020 1.03495 D28 -0.99667 0.00000 0.00006 0.00043 0.00049 -0.99618 D29 0.98991 -0.00002 -0.00008 -0.00099 -0.00107 0.98884 D30 -2.15137 0.00000 -0.00050 0.00116 0.00066 -2.15071 D31 3.12923 -0.00002 -0.00005 -0.00081 -0.00087 3.12836 D32 -0.01205 0.00000 -0.00047 0.00134 0.00086 -0.01118 D33 -1.00601 -0.00001 -0.00009 -0.00080 -0.00089 -1.00689 D34 2.13590 0.00001 -0.00051 0.00136 0.00085 2.13675 D35 -0.94085 -0.00002 0.00024 0.00134 0.00158 -0.93927 D36 3.10795 -0.00001 0.00059 0.00193 0.00252 3.11047 D37 1.08175 0.00001 0.00022 0.00193 0.00215 1.08390 D38 -3.09900 -0.00001 0.00026 0.00122 0.00148 -3.09752 D39 0.94980 0.00000 0.00060 0.00182 0.00242 0.95221 D40 -1.07641 0.00003 0.00023 0.00182 0.00205 -1.07436 D41 1.06947 -0.00002 0.00018 0.00112 0.00129 1.07076 D42 -1.16492 0.00000 0.00052 0.00171 0.00223 -1.16269 D43 3.09207 0.00002 0.00015 0.00171 0.00186 3.09393 D44 3.09203 0.00001 0.00014 0.00078 0.00092 3.09295 D45 -1.15985 0.00000 0.00016 0.00060 0.00077 -1.15909 D46 0.95385 0.00002 0.00015 0.00063 0.00079 0.95464 D47 1.06297 0.00001 -0.00002 0.00046 0.00044 1.06341 D48 3.09427 0.00000 0.00000 0.00029 0.00028 3.09456 D49 -1.07521 0.00001 -0.00001 0.00032 0.00031 -1.07490 D50 -1.03745 0.00001 -0.00001 0.00056 0.00054 -1.03690 D51 0.99386 0.00000 0.00000 0.00038 0.00039 0.99425 D52 3.10756 0.00001 0.00000 0.00041 0.00041 3.10797 D53 0.00316 0.00001 -0.00024 -0.00159 -0.00183 0.00133 D54 2.21620 0.00001 -0.00053 -0.00213 -0.00266 2.21353 D55 -2.09130 0.00000 -0.00042 -0.00262 -0.00304 -2.09434 D56 -2.20857 -0.00001 -0.00025 -0.00181 -0.00206 -2.21062 D57 0.00447 -0.00001 -0.00053 -0.00236 -0.00289 0.00158 D58 1.98015 -0.00002 -0.00042 -0.00284 -0.00326 1.97689 D59 2.10010 -0.00001 -0.00032 -0.00220 -0.00252 2.09759 D60 -1.97005 -0.00001 -0.00061 -0.00274 -0.00335 -1.97340 D61 0.00563 -0.00002 -0.00049 -0.00323 -0.00372 0.00191 D62 1.81060 0.00005 0.00010 0.00185 0.00194 1.81255 D63 -2.36213 0.00004 0.00031 0.00232 0.00264 -2.35949 D64 -0.26252 0.00001 0.00014 0.00199 0.00213 -0.26039 D65 -1.81916 0.00003 0.00070 0.00292 0.00362 -1.81554 D66 0.25302 0.00005 0.00070 0.00347 0.00417 0.25719 D67 2.35274 0.00004 0.00054 0.00297 0.00351 2.35625 D68 0.00214 0.00000 -0.00010 -0.00071 -0.00082 0.00132 D69 2.13577 0.00000 -0.00013 -0.00070 -0.00083 2.13494 D70 -2.10020 -0.00001 -0.00016 -0.00094 -0.00110 -2.10130 D71 -2.13111 0.00000 -0.00010 -0.00081 -0.00091 -2.13202 D72 0.00252 0.00000 -0.00013 -0.00080 -0.00092 0.00160 D73 2.04974 -0.00001 -0.00015 -0.00104 -0.00119 2.04855 D74 2.10520 0.00000 -0.00009 -0.00085 -0.00095 2.10425 D75 -2.04436 0.00000 -0.00012 -0.00084 -0.00096 -2.04532 D76 0.00286 -0.00001 -0.00015 -0.00109 -0.00123 0.00163 D77 0.42510 0.00005 0.00030 0.00020 0.00050 0.42559 D78 2.42502 -0.00003 0.00038 -0.00029 0.00010 2.42512 D79 -1.64392 -0.00002 0.00019 -0.00051 -0.00032 -1.64424 D80 -0.42113 -0.00007 -0.00064 -0.00246 -0.00310 -0.42422 D81 -2.42034 -0.00005 -0.00059 -0.00229 -0.00288 -2.42322 D82 1.64907 -0.00002 -0.00061 -0.00224 -0.00285 1.64622 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.007611 0.001800 NO RMS Displacement 0.001375 0.001200 NO Predicted change in Energy=-1.288899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292541 0.529505 0.373535 2 6 0 -1.794143 0.394302 0.201280 3 6 0 -2.670971 2.846994 0.200834 4 6 0 -3.743959 1.792555 0.374090 5 1 0 -3.888749 -0.362093 0.483512 6 1 0 -4.770499 2.104124 0.481940 7 6 0 -1.372424 1.100368 -1.116443 8 1 0 -0.287139 1.006581 -1.308620 9 6 0 -1.898082 2.567619 -1.117204 10 1 0 -1.119365 3.328711 -1.311391 11 1 0 -3.088817 3.872237 0.193777 12 1 0 -1.467199 -0.663441 0.194398 13 6 0 -1.642844 2.652888 1.350406 14 1 0 -0.809032 3.366682 1.243676 15 1 0 -2.126898 2.887084 2.315094 16 6 0 -1.123073 1.196330 1.351395 17 1 0 -0.025610 1.171548 1.246816 18 1 0 -1.351416 0.709223 2.315993 19 8 0 -1.983875 0.484805 -2.270703 20 8 0 -2.763185 2.653424 -2.270379 21 6 0 -3.062888 1.321365 -2.727841 22 1 0 -3.022053 1.335642 -3.825217 23 1 0 -4.009794 0.981630 -2.285303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514314 0.000000 3 C 2.405604 2.604712 0.000000 4 C 1.341296 2.405568 1.514319 0.000000 5 H 1.078196 2.244807 3.443999 2.162278 0.000000 6 H 2.162299 3.443974 2.244748 1.078189 2.619105 7 C 2.496551 1.553309 2.544041 2.885306 3.321225 8 H 3.477023 2.219403 3.368713 3.924140 4.249306 9 C 2.884567 2.544113 1.553266 2.496387 3.886934 10 H 3.923929 3.369608 2.219540 3.476940 4.951080 11 H 3.353756 3.711101 1.107144 2.187876 4.318957 12 H 2.187940 1.107140 3.711100 3.353781 2.457296 13 C 2.860862 2.538621 1.554425 2.471447 3.858200 14 H 3.869694 3.300315 2.196454 3.442070 4.895535 15 H 3.269029 3.285255 2.183510 2.753248 4.125041 16 C 2.471326 1.554461 2.538595 2.860009 3.291028 17 H 3.442045 2.196581 3.301383 3.869550 4.225936 18 H 2.751982 2.183390 3.284080 3.266321 3.308136 19 O 2.950695 2.480905 3.487196 3.435555 3.454197 20 O 3.432424 3.485940 2.480498 2.948938 4.236054 21 C 3.209099 3.323990 3.325400 3.210585 3.718718 22 H 4.283986 4.313532 4.314688 4.285335 4.711540 23 H 2.790751 3.381887 3.384215 2.792963 3.080029 6 7 8 9 10 6 H 0.000000 7 C 3.887064 0.000000 8 H 4.950881 1.106152 0.000000 9 C 3.320071 1.558570 2.251359 0.000000 10 H 4.248108 2.251123 2.466758 1.106060 0.000000 11 H 2.457095 3.513679 4.280021 2.199671 2.537655 12 H 4.319015 2.199615 2.537830 3.513646 4.280849 13 C 3.292051 2.927249 3.408619 2.482240 2.795698 14 H 4.226998 3.320203 3.515205 2.719979 2.574125 15 H 3.310907 3.941704 4.477981 3.454720 3.789664 16 C 3.857947 2.482258 2.794722 2.928319 3.411376 17 H 4.895784 2.721023 2.574076 3.323214 3.520522 18 H 4.123060 3.454714 3.789318 3.941994 4.480343 19 O 4.238456 1.443990 2.019100 2.382443 3.123373 20 O 3.450551 2.382807 3.125360 1.444153 2.019359 21 C 3.719051 2.345872 3.133379 2.346076 3.132579 22 H 4.711605 3.180265 3.731125 3.180316 3.729861 23 H 3.081606 2.887222 3.848726 2.887757 3.848619 11 12 13 14 15 11 H 0.000000 12 H 4.816848 0.000000 13 C 2.217079 3.516425 0.000000 14 H 2.560330 4.216167 1.102785 0.000000 15 H 2.528992 4.187933 1.104436 1.764857 0.000000 16 C 3.516348 2.217164 1.546520 2.195598 2.189755 17 H 4.217327 2.559873 2.195574 2.330745 2.915423 18 H 4.186528 2.529581 2.189777 2.916527 2.311807 19 O 4.332350 2.768057 4.234302 4.694287 5.178893 20 O 2.768322 4.330854 3.790151 4.083630 4.635302 21 C 3.878592 3.876230 4.519024 5.003613 5.362718 22 H 4.753008 4.750916 5.515834 5.892050 6.396225 23 H 3.917863 3.914072 4.649079 5.327949 5.323505 16 17 18 19 20 16 C 0.000000 17 H 1.102713 0.000000 18 H 1.104474 1.764836 0.000000 19 O 3.790361 4.084036 4.635530 0.000000 20 O 4.234422 4.696907 5.177626 2.304395 0.000000 21 C 4.518703 5.004538 5.361354 1.439819 1.439957 22 H 5.515690 5.893311 6.395145 2.053838 2.054527 23 H 4.648099 5.327819 5.321005 2.086000 2.085462 21 22 23 21 C 0.000000 22 H 1.098228 0.000000 23 H 1.099041 1.863408 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 0.600034 -0.668852 1.470500 2 6 0 0.723410 -1.302268 0.100570 3 6 0 0.724595 1.302442 0.097396 4 6 0 0.601434 0.672442 1.468926 5 1 0 0.522799 -1.306640 2.336391 6 1 0 0.522875 1.312463 2.333040 7 6 0 -0.427727 -0.779724 -0.801984 8 1 0 -0.403919 -1.234584 -1.810005 9 6 0 -0.427727 0.778846 -0.802957 10 1 0 -0.405509 1.232172 -1.811605 11 1 0 0.708052 2.408572 0.141791 12 1 0 0.705688 -2.408272 0.147496 13 6 0 2.040322 0.771995 -0.537996 14 1 0 2.155625 1.162160 -1.562990 15 1 0 2.902300 1.155613 0.036120 16 6 0 2.040136 -0.774522 -0.535090 17 1 0 2.156974 -1.168580 -1.558342 18 1 0 2.901117 -1.156186 0.041891 19 8 0 -1.722973 -1.152110 -0.283552 20 8 0 -1.722037 1.152285 -0.282493 21 6 0 -2.325897 -0.000037 0.334746 22 1 0 -3.388627 -0.000006 0.057782 23 1 0 -2.108764 -0.000048 1.412124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270511 1.1690191 1.0615560 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0224077264 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001026 -0.000041 -0.000239 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056895184 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008956 -0.000088910 0.000187654 2 6 0.000038129 -0.000004597 -0.000045426 3 6 0.000012573 0.000037996 0.000024487 4 6 -0.000090908 0.000059198 -0.000158245 5 1 -0.000003593 -0.000001960 -0.000061316 6 1 0.000001714 0.000000479 0.000057968 7 6 0.000064992 -0.000043115 0.000024925 8 1 -0.000040932 -0.000017423 -0.000013819 9 6 -0.000028591 0.000057691 0.000001327 10 1 -0.000033347 0.000025230 -0.000011931 11 1 0.000006680 0.000003353 0.000005964 12 1 0.000002049 0.000002386 0.000013550 13 6 0.000017808 0.000024174 0.000013386 14 1 -0.000008168 -0.000008828 0.000009640 15 1 -0.000007335 -0.000001466 0.000001848 16 6 0.000000860 -0.000026348 0.000015406 17 1 0.000011249 -0.000001359 -0.000004760 18 1 0.000003995 0.000007044 -0.000000095 19 8 0.000018270 -0.000018557 0.000008388 20 8 0.000107517 -0.000011229 -0.000020520 21 6 -0.000102533 -0.000003292 -0.000080483 22 1 -0.000001622 0.000036166 0.000005733 23 1 0.000022235 -0.000026633 0.000026316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187654 RMS 0.000045637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086407 RMS 0.000017760 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 7 8 9 10 11 12 13 DE= -1.21D-06 DEPred=-1.29D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 4.7358D+00 5.0735D-02 Trust test= 9.41D-01 RLast= 1.69D-02 DXMaxT set to 2.82D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00274 0.00542 0.00710 0.00918 0.01270 Eigenvalues --- 0.01465 0.02085 0.02806 0.03105 0.03559 Eigenvalues --- 0.04059 0.04476 0.04674 0.04880 0.04895 Eigenvalues --- 0.05042 0.05253 0.05742 0.06805 0.06929 Eigenvalues --- 0.07607 0.07795 0.07866 0.07965 0.07982 Eigenvalues --- 0.08458 0.08777 0.09456 0.09724 0.10391 Eigenvalues --- 0.10887 0.12035 0.12376 0.15776 0.16007 Eigenvalues --- 0.16820 0.18445 0.20787 0.24848 0.25626 Eigenvalues --- 0.26711 0.27192 0.27415 0.27893 0.29777 Eigenvalues --- 0.30205 0.31278 0.31444 0.31468 0.31502 Eigenvalues --- 0.31508 0.31568 0.31582 0.31582 0.31598 Eigenvalues --- 0.31979 0.32905 0.34207 0.35164 0.37836 Eigenvalues --- 0.38860 0.47926 0.65016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.65469449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87000 0.27510 -0.12008 -0.01047 -0.01456 Iteration 1 RMS(Cart)= 0.00112045 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 0.00004 -0.00007 0.00024 0.00017 2.86181 R2 2.53468 0.00009 -0.00014 0.00019 0.00005 2.53474 R3 2.03749 0.00000 0.00000 0.00000 0.00000 2.03750 R4 2.93533 0.00002 0.00011 -0.00004 0.00007 2.93540 R5 2.09219 0.00000 0.00001 -0.00002 -0.00001 2.09219 R6 2.93751 0.00002 -0.00006 -0.00009 -0.00015 2.93736 R7 2.86165 0.00005 -0.00016 0.00031 0.00015 2.86180 R8 2.93525 0.00004 0.00000 -0.00021 -0.00020 2.93505 R9 2.09220 0.00000 -0.00002 0.00008 0.00006 2.09226 R10 2.93744 0.00003 -0.00002 0.00024 0.00023 2.93766 R11 2.03748 0.00000 -0.00001 0.00003 0.00002 2.03750 R12 2.09032 -0.00004 0.00008 -0.00016 -0.00008 2.09025 R13 2.94527 0.00007 -0.00009 0.00038 0.00029 2.94556 R14 2.72875 0.00003 0.00009 -0.00010 -0.00001 2.72874 R15 2.09015 0.00000 0.00007 0.00004 0.00011 2.09026 R16 2.72905 -0.00002 0.00007 -0.00031 -0.00024 2.72882 R17 2.08396 -0.00001 -0.00002 0.00003 0.00001 2.08397 R18 2.08708 0.00000 -0.00003 0.00004 0.00001 2.08709 R19 2.92250 0.00003 -0.00010 0.00016 0.00005 2.92255 R20 2.08383 0.00001 -0.00003 0.00012 0.00008 2.08391 R21 2.08715 0.00000 -0.00002 0.00004 0.00002 2.08718 R22 2.72086 0.00005 -0.00024 0.00054 0.00030 2.72116 R23 2.72112 0.00002 -0.00015 -0.00009 -0.00025 2.72088 R24 2.07535 -0.00001 0.00008 -0.00014 -0.00006 2.07529 R25 2.07689 0.00000 -0.00003 -0.00002 -0.00005 2.07684 A1 2.00109 0.00000 0.00001 -0.00003 -0.00002 2.00107 A2 2.07708 0.00000 0.00002 -0.00012 -0.00010 2.07698 A3 2.20502 0.00001 -0.00002 0.00015 0.00012 2.20514 A4 1.90134 0.00002 0.00012 -0.00007 0.00004 1.90138 A5 1.95866 -0.00001 -0.00002 0.00002 0.00000 1.95866 A6 1.87228 -0.00001 -0.00015 -0.00001 -0.00015 1.87213 A7 1.92712 0.00000 -0.00005 -0.00007 -0.00012 1.92700 A8 1.85035 0.00000 0.00000 0.00012 0.00012 1.85047 A9 1.94986 0.00000 0.00009 0.00002 0.00011 1.94996 A10 1.90119 0.00001 0.00015 0.00000 0.00014 1.90134 A11 1.95856 0.00000 -0.00008 -0.00003 -0.00011 1.95844 A12 1.87244 0.00000 -0.00011 0.00011 0.00000 1.87244 A13 1.92724 0.00000 -0.00006 0.00010 0.00004 1.92728 A14 1.85040 -0.00001 0.00002 -0.00013 -0.00011 1.85029 A15 1.94978 0.00000 0.00010 -0.00006 0.00004 1.94982 A16 2.00113 -0.00001 0.00002 -0.00002 0.00000 2.00113 A17 2.20507 0.00000 -0.00001 0.00010 0.00009 2.20515 A18 2.07698 0.00001 -0.00001 -0.00007 -0.00008 2.07690 A19 1.95543 -0.00001 0.00005 0.00018 0.00023 1.95566 A20 1.91428 0.00000 0.00002 0.00006 0.00007 1.91436 A21 1.94914 0.00003 0.00003 -0.00020 -0.00017 1.94897 A22 1.99395 0.00001 -0.00015 -0.00016 -0.00031 1.99364 A23 1.81361 -0.00001 0.00013 0.00000 0.00013 1.81375 A24 1.83186 -0.00001 -0.00008 0.00010 0.00002 1.83188 A25 1.91424 0.00000 -0.00006 -0.00006 -0.00012 1.91412 A26 1.95577 -0.00001 -0.00004 -0.00010 -0.00014 1.95563 A27 1.94854 0.00003 0.00008 0.00070 0.00078 1.94932 A28 1.99372 0.00002 -0.00016 0.00016 0.00001 1.99373 A29 1.83212 -0.00001 -0.00008 -0.00018 -0.00026 1.83186 A30 1.81386 -0.00002 0.00028 -0.00051 -0.00023 1.81363 A31 1.92591 0.00000 -0.00001 0.00001 0.00000 1.92591 A32 1.90668 0.00000 0.00003 -0.00007 -0.00004 1.90664 A33 1.91812 0.00001 0.00001 0.00003 0.00004 1.91816 A34 1.85320 0.00000 0.00003 -0.00012 -0.00009 1.85311 A35 1.93431 -0.00001 -0.00002 0.00003 0.00001 1.93431 A36 1.92459 0.00000 -0.00004 0.00011 0.00007 1.92466 A37 1.91811 0.00001 -0.00002 0.00000 -0.00002 1.91809 A38 1.92611 0.00000 0.00000 0.00004 0.00004 1.92615 A39 1.90644 0.00000 0.00003 0.00002 0.00005 1.90648 A40 1.93435 0.00000 -0.00003 0.00008 0.00005 1.93440 A41 1.92458 0.00000 -0.00001 0.00000 -0.00001 1.92457 A42 1.85321 0.00000 0.00003 -0.00013 -0.00010 1.85311 A43 1.90016 0.00002 0.00007 -0.00022 -0.00016 1.90000 A44 1.90011 0.00004 0.00004 -0.00022 -0.00019 1.89993 A45 1.85525 -0.00003 -0.00010 -0.00018 -0.00028 1.85497 A46 1.87228 0.00003 -0.00009 0.00032 0.00022 1.87250 A47 1.91583 -0.00003 0.00002 -0.00027 -0.00026 1.91557 A48 1.87306 -0.00002 0.00020 -0.00046 -0.00026 1.87280 A49 1.91491 0.00002 0.00009 0.00045 0.00054 1.91544 A50 2.02461 0.00002 -0.00011 0.00011 0.00000 2.02462 D1 -0.98997 0.00002 0.00022 0.00118 0.00139 -0.98857 D2 -3.12951 0.00001 0.00021 0.00131 0.00151 -3.12799 D3 1.00570 0.00002 0.00020 0.00128 0.00148 1.00718 D4 2.15344 -0.00001 -0.00002 -0.00206 -0.00209 2.15136 D5 0.01391 -0.00002 -0.00003 -0.00193 -0.00197 0.01194 D6 -2.13408 -0.00001 -0.00004 -0.00196 -0.00200 -2.13608 D7 0.00112 -0.00003 -0.00014 -0.00202 -0.00216 -0.00104 D8 3.14049 0.00001 0.00068 0.00127 0.00195 -3.14075 D9 3.14074 0.00001 0.00013 0.00150 0.00162 -3.14083 D10 -0.00308 0.00005 0.00094 0.00479 0.00572 0.00265 D11 -3.11209 0.00001 -0.00024 0.00106 0.00082 -3.11127 D12 0.93757 0.00000 -0.00010 0.00110 0.00099 0.93856 D13 -1.08566 0.00000 -0.00003 0.00105 0.00103 -1.08463 D14 -0.95369 0.00001 -0.00021 0.00099 0.00078 -0.95291 D15 3.09597 0.00001 -0.00008 0.00102 0.00095 3.09692 D16 1.07274 0.00001 0.00000 0.00098 0.00098 1.07372 D17 1.16121 0.00001 -0.00013 0.00104 0.00092 1.16212 D18 -1.07232 0.00000 0.00001 0.00108 0.00109 -1.07123 D19 -3.09555 0.00000 0.00008 0.00103 0.00112 -3.09443 D20 -0.95633 -0.00001 -0.00007 0.00068 0.00061 -0.95573 D21 -3.09483 -0.00001 -0.00002 0.00055 0.00053 -3.09429 D22 1.15722 -0.00001 -0.00007 0.00068 0.00061 1.15783 D23 1.07328 0.00000 0.00000 0.00065 0.00064 1.07392 D24 -1.06522 0.00000 0.00005 0.00052 0.00057 -1.06465 D25 -3.09635 0.00000 -0.00001 0.00065 0.00065 -3.09570 D26 -3.10973 0.00000 -0.00001 0.00064 0.00064 -3.10910 D27 1.03495 0.00000 0.00005 0.00052 0.00056 1.03552 D28 -0.99618 0.00000 -0.00001 0.00065 0.00064 -0.99554 D29 0.98884 0.00002 0.00005 0.00127 0.00132 0.99016 D30 -2.15071 -0.00002 -0.00070 -0.00176 -0.00246 -2.15316 D31 3.12836 0.00002 0.00002 0.00138 0.00140 3.12976 D32 -0.01118 -0.00001 -0.00072 -0.00165 -0.00238 -0.01356 D33 -1.00689 0.00002 0.00001 0.00136 0.00138 -1.00552 D34 2.13675 -0.00001 -0.00074 -0.00167 -0.00240 2.13434 D35 -0.93927 0.00000 0.00009 0.00098 0.00107 -0.93820 D36 3.11047 -0.00001 0.00037 0.00088 0.00126 3.11173 D37 1.08390 -0.00001 0.00000 0.00113 0.00113 1.08503 D38 -3.09752 0.00000 0.00013 0.00096 0.00109 -3.09644 D39 0.95221 -0.00001 0.00042 0.00086 0.00128 0.95349 D40 -1.07436 -0.00001 0.00004 0.00111 0.00115 -1.07321 D41 1.07076 0.00000 0.00004 0.00104 0.00108 1.07184 D42 -1.16269 -0.00002 0.00032 0.00095 0.00127 -1.16141 D43 3.09393 -0.00001 -0.00005 0.00120 0.00115 3.09508 D44 3.09295 0.00000 0.00005 0.00071 0.00076 3.09371 D45 -1.15909 0.00000 0.00010 0.00053 0.00063 -1.15846 D46 0.95464 0.00001 0.00008 0.00065 0.00072 0.95536 D47 1.06341 0.00000 -0.00008 0.00072 0.00065 1.06406 D48 3.09456 0.00000 -0.00003 0.00055 0.00052 3.09507 D49 -1.07490 0.00000 -0.00005 0.00066 0.00061 -1.07430 D50 -1.03690 0.00000 -0.00007 0.00071 0.00064 -1.03626 D51 0.99425 0.00000 -0.00003 0.00054 0.00051 0.99476 D52 3.10797 0.00000 -0.00004 0.00065 0.00061 3.10858 D53 0.00133 0.00000 -0.00004 -0.00175 -0.00179 -0.00046 D54 2.21353 -0.00001 -0.00027 -0.00180 -0.00207 2.21146 D55 -2.09434 -0.00003 -0.00006 -0.00244 -0.00250 -2.09685 D56 -2.21062 0.00000 -0.00001 -0.00191 -0.00192 -2.21255 D57 0.00158 0.00000 -0.00024 -0.00196 -0.00220 -0.00063 D58 1.97689 -0.00002 -0.00003 -0.00260 -0.00263 1.97425 D59 2.09759 0.00002 -0.00005 -0.00190 -0.00195 2.09564 D60 -1.97340 0.00002 -0.00028 -0.00195 -0.00223 -1.97563 D61 0.00191 0.00000 -0.00007 -0.00259 -0.00266 -0.00075 D62 1.81255 0.00001 -0.00016 0.00135 0.00119 1.81374 D63 -2.35949 0.00000 0.00000 0.00146 0.00146 -2.35803 D64 -0.26039 0.00000 -0.00015 0.00133 0.00118 -0.25921 D65 -1.81554 0.00001 0.00033 0.00284 0.00317 -1.81237 D66 0.25719 0.00001 0.00025 0.00303 0.00328 0.26047 D67 2.35625 0.00002 0.00016 0.00290 0.00307 2.35932 D68 0.00132 0.00000 -0.00002 -0.00128 -0.00130 0.00002 D69 2.13494 0.00000 -0.00005 -0.00118 -0.00123 2.13371 D70 -2.10130 0.00000 -0.00004 -0.00129 -0.00133 -2.10264 D71 -2.13202 0.00000 0.00000 -0.00133 -0.00133 -2.13335 D72 0.00160 0.00000 -0.00004 -0.00123 -0.00127 0.00033 D73 2.04855 -0.00001 -0.00002 -0.00135 -0.00137 2.04718 D74 2.10425 0.00000 0.00000 -0.00127 -0.00127 2.10298 D75 -2.04532 0.00000 -0.00003 -0.00117 -0.00120 -2.04652 D76 0.00163 0.00000 -0.00002 -0.00129 -0.00130 0.00033 D77 0.42559 0.00000 0.00030 0.00049 0.00079 0.42638 D78 2.42512 -0.00003 0.00043 0.00003 0.00046 2.42558 D79 -1.64424 0.00000 0.00024 0.00020 0.00044 -1.64380 D80 -0.42422 0.00000 -0.00034 -0.00232 -0.00266 -0.42688 D81 -2.42322 -0.00002 -0.00028 -0.00238 -0.00266 -2.42588 D82 1.64622 -0.00004 -0.00033 -0.00251 -0.00284 1.64338 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005627 0.001800 NO RMS Displacement 0.001121 0.001200 YES Predicted change in Energy=-6.796795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292218 0.529067 0.374354 2 6 0 -1.793759 0.394110 0.201659 3 6 0 -2.671165 2.846668 0.200068 4 6 0 -3.744103 1.791980 0.372803 5 1 0 -3.888337 -0.362761 0.482966 6 1 0 -4.770490 2.103542 0.482215 7 6 0 -1.372554 1.099680 -1.116539 8 1 0 -0.287511 1.005447 -1.309624 9 6 0 -1.897273 2.567430 -1.117286 10 1 0 -1.117768 3.328131 -1.310179 11 1 0 -3.089340 3.871810 0.192657 12 1 0 -1.466594 -0.663562 0.195022 13 6 0 -1.643631 2.652906 1.350390 14 1 0 -0.810286 3.367378 1.244524 15 1 0 -2.128550 2.886512 2.314791 16 6 0 -1.122740 1.196719 1.351292 17 1 0 -0.025261 1.172709 1.246232 18 1 0 -1.350201 0.709568 2.316090 19 8 0 -1.985404 0.484163 -2.270077 20 8 0 -2.760281 2.654135 -2.271807 21 6 0 -3.063307 1.322327 -2.727395 22 1 0 -3.023411 1.335516 -3.824786 23 1 0 -4.010372 0.984607 -2.283723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514403 0.000000 3 C 2.405693 2.604781 0.000000 4 C 1.341325 2.405654 1.514398 0.000000 5 H 1.078197 2.244825 3.444122 2.162371 0.000000 6 H 2.162381 3.444095 2.244774 1.078198 2.619321 7 C 2.496693 1.553348 2.543975 2.884729 3.320589 8 H 3.477210 2.219570 3.369135 3.923930 4.248684 9 C 2.885445 2.544337 1.553159 2.496492 3.887308 10 H 3.924366 3.369139 2.219390 3.477042 4.951172 11 H 3.353820 3.711200 1.107177 2.187889 4.319058 12 H 2.188019 1.107137 3.711164 3.353855 2.457281 13 C 2.860276 2.538558 1.554545 2.471609 3.858156 14 H 3.869522 3.300775 2.196566 3.442247 4.895744 15 H 3.267563 3.284735 2.183592 2.753059 4.124343 16 C 2.471195 1.554383 2.538754 2.860651 3.291579 17 H 3.442013 2.196573 3.301122 3.869904 4.226534 18 H 2.752154 2.183364 3.284767 3.267836 3.309436 19 O 2.950050 2.480788 3.486160 3.433397 3.452198 20 O 3.435264 3.487106 2.480962 2.950453 4.238271 21 C 3.209753 3.324559 3.323768 3.208627 3.718416 22 H 4.284320 4.313994 4.313596 4.283399 4.710517 23 H 2.790813 3.382185 3.380823 2.789243 3.079750 6 7 8 9 10 6 H 0.000000 7 C 3.887122 0.000000 8 H 4.951121 1.106111 0.000000 9 C 3.320989 1.558724 2.251248 0.000000 10 H 4.249078 2.251312 2.466615 1.106120 0.000000 11 H 2.457006 3.513695 4.280553 2.199633 2.537951 12 H 4.319151 2.199559 2.537674 3.513823 4.280295 13 C 3.291317 2.927752 3.410111 2.482149 2.794832 14 H 4.226300 3.321629 3.517909 2.720222 2.573440 15 H 3.309263 3.941869 4.479310 3.454629 3.789078 16 C 3.857940 2.482341 2.795472 2.927905 3.409746 17 H 4.895647 2.720886 2.574713 3.322031 3.517762 18 H 4.123668 3.454799 3.789809 3.941956 4.478920 19 O 4.237239 1.443986 2.019170 2.382581 3.124476 20 O 3.453799 2.382595 3.123869 1.444028 2.019120 21 C 3.718382 2.345863 3.132975 2.345713 3.133189 22 H 4.710882 3.180495 3.730970 3.180622 3.731654 23 H 3.078994 2.886805 3.848246 2.886363 3.847993 11 12 13 14 15 11 H 0.000000 12 H 4.816940 0.000000 13 C 2.217238 3.516416 0.000000 14 H 2.560266 4.216714 1.102789 0.000000 15 H 2.529305 4.187438 1.104440 1.764802 0.000000 16 C 3.516541 2.217170 1.546547 2.195629 2.189836 17 H 4.217078 2.560152 2.195667 2.330845 2.915950 18 H 4.187284 2.529420 2.189804 2.916114 2.311907 19 O 4.331268 2.768239 4.234150 4.695344 5.178106 20 O 2.768500 4.331972 3.790411 4.083599 4.635727 21 C 3.876500 3.877340 4.518213 5.003447 5.361352 22 H 4.751525 4.751721 5.515592 5.892733 6.395372 23 H 3.913655 3.915538 4.646660 5.326038 5.320228 16 17 18 19 20 16 C 0.000000 17 H 1.102757 0.000000 18 H 1.104486 1.764812 0.000000 19 O 3.790282 4.084199 4.635430 0.000000 20 O 4.234672 4.695908 5.178655 2.304173 0.000000 21 C 4.518547 5.004180 5.361619 1.439977 1.439826 22 H 5.515760 5.893270 6.395452 2.054114 2.054200 23 H 4.647230 5.327013 5.320755 2.085935 2.085711 21 22 23 21 C 0.000000 22 H 1.098195 0.000000 23 H 1.099014 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 0.601422 -0.671641 1.469376 2 6 0 0.724424 -1.302389 0.098084 3 6 0 0.723407 1.302391 0.099822 4 6 0 0.600167 0.669683 1.470185 5 1 0 0.523221 -1.311225 2.333857 6 1 0 0.523062 1.308095 2.335630 7 6 0 -0.427644 -0.778976 -0.802842 8 1 0 -0.404788 -1.232394 -1.811490 9 6 0 -0.427978 0.779747 -0.802099 10 1 0 -0.404684 1.234221 -1.810271 11 1 0 0.706046 2.408450 0.146426 12 1 0 0.707405 -2.408488 0.142894 13 6 0 2.039871 0.774069 -0.536107 14 1 0 2.155676 1.166874 -1.560039 15 1 0 2.901299 1.156728 0.039482 16 6 0 2.040422 -0.772478 -0.537092 17 1 0 2.156839 -1.163971 -1.561423 18 1 0 2.902000 -1.155179 0.038333 19 8 0 -1.722248 -1.152236 -0.283445 20 8 0 -1.723174 1.151937 -0.283294 21 6 0 -2.325338 -0.000337 0.335382 22 1 0 -3.388392 -0.000918 0.059797 23 1 0 -2.106821 -0.000212 1.412453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269005 1.1690386 1.0616178 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0227755934 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000762 -0.000035 -0.000218 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057060050 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002083 -0.000064513 -0.000165547 2 6 -0.000005199 0.000015108 -0.000033800 3 6 -0.000025677 0.000015433 0.000030430 4 6 0.000004875 0.000065589 0.000191129 5 1 0.000004505 0.000011467 0.000045523 6 1 -0.000002503 -0.000014891 -0.000056281 7 6 0.000045097 0.000003040 0.000059449 8 1 -0.000028737 -0.000037401 -0.000000908 9 6 0.000081428 0.000012573 0.000007409 10 1 -0.000041802 0.000007188 -0.000013962 11 1 0.000020597 -0.000011282 0.000011722 12 1 -0.000001009 0.000002095 0.000022630 13 6 -0.000005780 0.000032656 -0.000021983 14 1 -0.000012327 -0.000014331 0.000001992 15 1 -0.000008993 -0.000011541 -0.000004378 16 6 0.000016569 -0.000000309 0.000039784 17 1 -0.000009550 0.000006374 -0.000007744 18 1 0.000001647 0.000010983 -0.000003800 19 8 -0.000015647 0.000006932 -0.000027722 20 8 0.000021740 0.000036256 0.000014126 21 6 -0.000058950 -0.000072788 -0.000110224 22 1 0.000009444 0.000015950 -0.000005808 23 1 0.000008190 -0.000014588 0.000027964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191129 RMS 0.000043220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073121 RMS 0.000016493 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.65D-07 DEPred=-6.80D-07 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.53D-02 DXMaxT set to 2.82D+00 ITU= 0 1 1 1 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00275 0.00594 0.00705 0.00920 0.01402 Eigenvalues --- 0.01983 0.02086 0.02802 0.03074 0.03537 Eigenvalues --- 0.04059 0.04477 0.04672 0.04890 0.04906 Eigenvalues --- 0.05041 0.05250 0.05719 0.06786 0.06933 Eigenvalues --- 0.07592 0.07798 0.07917 0.07967 0.07989 Eigenvalues --- 0.08431 0.08756 0.09455 0.09732 0.10335 Eigenvalues --- 0.10857 0.11930 0.12367 0.15849 0.16005 Eigenvalues --- 0.16824 0.18443 0.21176 0.24856 0.25770 Eigenvalues --- 0.26807 0.27290 0.27477 0.27976 0.29775 Eigenvalues --- 0.30305 0.31321 0.31461 0.31466 0.31500 Eigenvalues --- 0.31528 0.31567 0.31582 0.31583 0.31619 Eigenvalues --- 0.31853 0.32987 0.33792 0.35332 0.37923 Eigenvalues --- 0.38947 0.48871 0.64183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.25436262D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59847 0.42478 -0.05991 0.03489 0.00176 Iteration 1 RMS(Cart)= 0.00029562 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 -0.00001 -0.00005 0.00003 -0.00002 2.86179 R2 2.53474 0.00003 0.00002 -0.00002 0.00000 2.53474 R3 2.03750 -0.00001 0.00000 -0.00003 -0.00003 2.03746 R4 2.93540 -0.00001 -0.00004 -0.00001 -0.00004 2.93536 R5 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 R6 2.93736 0.00003 0.00008 0.00003 0.00011 2.93746 R7 2.86180 -0.00001 -0.00002 0.00001 -0.00002 2.86178 R8 2.93505 0.00006 0.00009 0.00013 0.00023 2.93527 R9 2.09226 -0.00002 -0.00002 -0.00003 -0.00005 2.09221 R10 2.93766 -0.00003 -0.00009 -0.00005 -0.00013 2.93753 R11 2.03750 -0.00001 -0.00001 -0.00003 -0.00003 2.03747 R12 2.09025 -0.00002 0.00001 -0.00008 -0.00007 2.09018 R13 2.94556 0.00002 -0.00009 0.00017 0.00008 2.94564 R14 2.72874 0.00007 -0.00002 0.00016 0.00014 2.72888 R15 2.09026 -0.00002 -0.00006 0.00000 -0.00006 2.09020 R16 2.72882 0.00004 0.00008 0.00000 0.00008 2.72890 R17 2.08397 -0.00002 0.00000 -0.00005 -0.00005 2.08392 R18 2.08709 0.00000 0.00000 -0.00001 -0.00001 2.08708 R19 2.92255 0.00000 0.00000 -0.00003 -0.00003 2.92252 R20 2.08391 -0.00001 -0.00003 0.00000 -0.00003 2.08388 R21 2.08718 -0.00001 0.00000 -0.00002 -0.00003 2.08715 R22 2.72116 0.00001 -0.00009 0.00001 -0.00007 2.72109 R23 2.72088 0.00007 0.00004 0.00021 0.00025 2.72112 R24 2.07529 0.00001 0.00002 0.00004 0.00006 2.07534 R25 2.07684 0.00001 0.00002 -0.00002 0.00000 2.07684 A1 2.00107 0.00000 0.00001 0.00001 0.00002 2.00109 A2 2.07698 0.00001 0.00003 0.00000 0.00004 2.07701 A3 2.20514 -0.00001 -0.00004 -0.00001 -0.00005 2.20509 A4 1.90138 0.00001 -0.00005 -0.00004 -0.00009 1.90129 A5 1.95866 -0.00001 0.00000 -0.00002 -0.00002 1.95864 A6 1.87213 -0.00001 0.00010 0.00004 0.00014 1.87227 A7 1.92700 0.00000 0.00007 0.00005 0.00013 1.92712 A8 1.85047 0.00000 -0.00005 0.00006 0.00001 1.85048 A9 1.94996 0.00000 -0.00008 -0.00008 -0.00016 1.94980 A10 1.90134 0.00001 -0.00010 0.00019 0.00010 1.90143 A11 1.95844 0.00000 0.00006 0.00002 0.00009 1.95853 A12 1.87244 0.00000 0.00003 -0.00018 -0.00015 1.87229 A13 1.92728 0.00001 0.00001 0.00002 0.00003 1.92732 A14 1.85029 0.00000 0.00004 0.00002 0.00006 1.85035 A15 1.94982 -0.00001 -0.00005 -0.00007 -0.00012 1.94970 A16 2.00113 0.00000 -0.00001 -0.00001 -0.00002 2.00111 A17 2.20515 -0.00001 -0.00003 -0.00003 -0.00006 2.20510 A18 2.07690 0.00001 0.00003 0.00004 0.00008 2.07698 A19 1.95566 -0.00001 -0.00011 0.00006 -0.00005 1.95562 A20 1.91436 0.00000 -0.00004 -0.00009 -0.00012 1.91423 A21 1.94897 0.00002 0.00008 0.00006 0.00013 1.94910 A22 1.99364 0.00002 0.00017 0.00016 0.00032 1.99397 A23 1.81375 -0.00001 -0.00008 -0.00014 -0.00022 1.81353 A24 1.83188 -0.00001 -0.00001 -0.00006 -0.00006 1.83182 A25 1.91412 0.00000 0.00006 0.00001 0.00007 1.91419 A26 1.95563 -0.00001 0.00007 -0.00010 -0.00004 1.95560 A27 1.94932 0.00002 -0.00032 0.00031 0.00000 1.94932 A28 1.99373 0.00002 0.00004 0.00020 0.00024 1.99397 A29 1.83186 -0.00001 0.00010 -0.00018 -0.00008 1.83178 A30 1.81363 -0.00001 0.00003 -0.00024 -0.00021 1.81341 A31 1.92591 0.00000 0.00000 0.00008 0.00008 1.92599 A32 1.90664 -0.00001 0.00001 -0.00006 -0.00006 1.90659 A33 1.91816 0.00001 -0.00002 -0.00003 -0.00005 1.91811 A34 1.85311 0.00001 0.00003 0.00004 0.00007 1.85317 A35 1.93431 -0.00001 0.00000 0.00003 0.00003 1.93434 A36 1.92466 0.00000 -0.00002 -0.00005 -0.00007 1.92460 A37 1.91809 0.00000 0.00001 0.00004 0.00005 1.91814 A38 1.92615 0.00000 -0.00001 -0.00004 -0.00006 1.92610 A39 1.90648 0.00001 -0.00002 0.00008 0.00005 1.90653 A40 1.93440 0.00000 -0.00001 -0.00004 -0.00005 1.93434 A41 1.92457 -0.00001 0.00000 -0.00004 -0.00004 1.92453 A42 1.85311 0.00000 0.00003 0.00001 0.00004 1.85315 A43 1.90000 0.00003 0.00007 0.00010 0.00016 1.90017 A44 1.89993 0.00004 0.00010 0.00011 0.00020 1.90013 A45 1.85497 -0.00004 0.00013 -0.00036 -0.00023 1.85474 A46 1.87250 0.00002 -0.00005 0.00024 0.00019 1.87269 A47 1.91557 -0.00002 0.00008 -0.00024 -0.00017 1.91541 A48 1.87280 0.00000 0.00008 -0.00008 0.00000 1.87280 A49 1.91544 0.00001 -0.00025 0.00024 -0.00001 1.91543 A50 2.02462 0.00002 0.00002 0.00017 0.00019 2.02481 D1 -0.98857 -0.00003 -0.00061 -0.00039 -0.00100 -0.98958 D2 -3.12799 -0.00003 -0.00067 -0.00041 -0.00108 -3.12907 D3 1.00718 -0.00002 -0.00064 -0.00032 -0.00096 1.00621 D4 2.15136 0.00001 0.00085 -0.00020 0.00065 2.15200 D5 0.01194 0.00000 0.00079 -0.00023 0.00057 0.01251 D6 -2.13608 0.00001 0.00082 -0.00014 0.00069 -2.13539 D7 -0.00104 0.00002 0.00089 0.00041 0.00130 0.00026 D8 -3.14075 -0.00001 -0.00091 -0.00001 -0.00092 3.14151 D9 -3.14083 -0.00001 -0.00070 0.00020 -0.00049 -3.14132 D10 0.00265 -0.00005 -0.00250 -0.00021 -0.00271 -0.00006 D11 -3.11127 0.00001 -0.00026 0.00044 0.00018 -3.11109 D12 0.93856 0.00000 -0.00037 0.00026 -0.00011 0.93845 D13 -1.08463 0.00000 -0.00039 0.00035 -0.00004 -1.08467 D14 -0.95291 0.00001 -0.00025 0.00042 0.00017 -0.95274 D15 3.09692 0.00000 -0.00036 0.00024 -0.00012 3.09680 D16 1.07372 0.00000 -0.00037 0.00033 -0.00005 1.07368 D17 1.16212 0.00002 -0.00033 0.00039 0.00006 1.16218 D18 -1.07123 0.00000 -0.00044 0.00020 -0.00024 -1.07147 D19 -3.09443 0.00000 -0.00045 0.00029 -0.00016 -3.09459 D20 -0.95573 0.00000 -0.00023 0.00021 -0.00002 -0.95574 D21 -3.09429 0.00000 -0.00021 0.00026 0.00005 -3.09424 D22 1.15783 -0.00001 -0.00023 0.00023 0.00000 1.15784 D23 1.07392 0.00001 -0.00026 0.00021 -0.00005 1.07387 D24 -1.06465 0.00001 -0.00024 0.00026 0.00002 -1.06463 D25 -3.09570 0.00000 -0.00026 0.00023 -0.00003 -3.09574 D26 -3.10910 0.00001 -0.00025 0.00026 0.00002 -3.10908 D27 1.03552 0.00001 -0.00023 0.00032 0.00009 1.03560 D28 -0.99554 0.00000 -0.00025 0.00029 0.00004 -0.99550 D29 0.99016 -0.00003 -0.00053 -0.00040 -0.00093 0.98923 D30 -2.15316 0.00001 0.00113 -0.00002 0.00112 -2.15205 D31 3.12976 -0.00002 -0.00054 -0.00022 -0.00076 3.12900 D32 -0.01356 0.00002 0.00112 0.00016 0.00128 -0.01228 D33 -1.00552 -0.00003 -0.00055 -0.00042 -0.00096 -1.00648 D34 2.13434 0.00001 0.00112 -0.00004 0.00108 2.13542 D35 -0.93820 0.00001 -0.00046 0.00030 -0.00015 -0.93835 D36 3.11173 -0.00001 -0.00061 0.00011 -0.00050 3.11123 D37 1.08503 0.00000 -0.00048 0.00027 -0.00021 1.08482 D38 -3.09644 0.00000 -0.00048 0.00013 -0.00035 -3.09679 D39 0.95349 -0.00002 -0.00063 -0.00007 -0.00070 0.95279 D40 -1.07321 -0.00001 -0.00050 0.00010 -0.00040 -1.07361 D41 1.07184 0.00000 -0.00044 0.00019 -0.00025 1.07159 D42 -1.16141 -0.00001 -0.00059 -0.00001 -0.00060 -1.16202 D43 3.09508 0.00000 -0.00047 0.00016 -0.00031 3.09477 D44 3.09371 0.00000 -0.00032 0.00037 0.00005 3.09375 D45 -1.15846 0.00001 -0.00028 0.00042 0.00014 -1.15833 D46 0.95536 0.00000 -0.00031 0.00030 -0.00001 0.95535 D47 1.06406 0.00000 -0.00025 0.00023 -0.00002 1.06404 D48 3.09507 0.00000 -0.00021 0.00028 0.00007 3.09514 D49 -1.07430 0.00000 -0.00024 0.00016 -0.00008 -1.07437 D50 -1.03626 0.00000 -0.00025 0.00023 -0.00003 -1.03629 D51 0.99476 0.00000 -0.00021 0.00028 0.00006 0.99482 D52 3.10858 0.00000 -0.00024 0.00016 -0.00008 3.10849 D53 -0.00046 0.00000 0.00073 -0.00029 0.00044 -0.00002 D54 2.21146 0.00000 0.00090 -0.00026 0.00064 2.21210 D55 -2.09685 -0.00001 0.00101 -0.00056 0.00046 -2.09639 D56 -2.21255 0.00001 0.00078 -0.00042 0.00035 -2.21219 D57 -0.00063 0.00000 0.00095 -0.00039 0.00055 -0.00008 D58 1.97425 -0.00001 0.00106 -0.00069 0.00037 1.97462 D59 2.09564 0.00002 0.00080 -0.00030 0.00050 2.09614 D60 -1.97563 0.00002 0.00097 -0.00027 0.00070 -1.97493 D61 -0.00075 0.00001 0.00108 -0.00057 0.00051 -0.00024 D62 1.81374 0.00000 -0.00044 -0.00015 -0.00059 1.81315 D63 -2.35803 -0.00001 -0.00057 -0.00013 -0.00071 -2.35874 D64 -0.25921 0.00000 -0.00043 -0.00004 -0.00047 -0.25968 D65 -1.81237 -0.00001 -0.00135 0.00091 -0.00044 -1.81281 D66 0.26047 -0.00001 -0.00138 0.00097 -0.00040 0.26007 D67 2.35932 0.00000 -0.00128 0.00101 -0.00026 2.35905 D68 0.00002 0.00001 0.00053 -0.00025 0.00028 0.00030 D69 2.13371 0.00000 0.00051 -0.00030 0.00021 2.13392 D70 -2.10264 0.00000 0.00055 -0.00034 0.00021 -2.10243 D71 -2.13335 0.00000 0.00054 -0.00034 0.00020 -2.13315 D72 0.00033 0.00000 0.00053 -0.00040 0.00013 0.00046 D73 2.04718 0.00000 0.00056 -0.00044 0.00012 2.04730 D74 2.10298 0.00000 0.00052 -0.00038 0.00014 2.10312 D75 -2.04652 0.00000 0.00050 -0.00043 0.00007 -2.04645 D76 0.00033 0.00000 0.00054 -0.00047 0.00007 0.00039 D77 0.42638 -0.00002 -0.00040 0.00056 0.00017 0.42654 D78 2.42558 -0.00002 -0.00027 0.00041 0.00014 2.42572 D79 -1.64380 0.00001 -0.00022 0.00062 0.00040 -1.64340 D80 -0.42688 0.00002 0.00116 -0.00098 0.00018 -0.42671 D81 -2.42588 0.00001 0.00111 -0.00104 0.00007 -2.42581 D82 1.64338 -0.00003 0.00119 -0.00135 -0.00016 1.64322 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-2.860238D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3413 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5544 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5532 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.1072 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1061 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5587 -DE/DX = 0.0 ! ! R14 R(7,19) 1.444 -DE/DX = 0.0001 ! ! R15 R(9,10) 1.1061 -DE/DX = 0.0 ! ! R16 R(9,20) 1.444 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1028 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1044 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5465 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1028 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1045 -DE/DX = 0.0 ! ! R22 R(19,21) 1.44 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4398 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.653 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0019 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.345 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9413 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.223 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.2651 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4088 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0243 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.7248 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.9385 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2104 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.2832 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4251 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0139 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.7163 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6562 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.346 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.9976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 112.0511 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6845 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6675 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.2274 -DE/DX = 0.0 ! ! A23 A(8,7,19) 103.9201 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9591 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6712 -DE/DX = 0.0 ! ! A26 A(3,9,10) 112.0495 -DE/DX = 0.0 ! ! A27 A(3,9,20) 111.6878 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.2321 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9578 -DE/DX = 0.0 ! ! A30 A(10,9,20) 103.9131 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.3467 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2427 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9024 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1753 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.828 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2751 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.8984 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.3604 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2334 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8328 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2699 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1752 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8621 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8579 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2822 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2866 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7541 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3035 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7467 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0019 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.6411 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.2208 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.707 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.2637 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.684 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.3882 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0595 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 180.0483 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9561 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1517 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -178.2626 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 53.7756 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1449 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -54.5979 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.4403 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 61.5199 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 66.5846 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -61.3772 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -177.2976 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7591 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.29 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.339 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.5312 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.9998 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.3707 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.1382 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.3309 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.0401 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 56.732 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.3672 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.3221 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7771 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6118 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2889 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -53.755 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 178.2889 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.1678 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.4128 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 54.631 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -61.4901 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 61.4121 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -66.5441 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 177.3348 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.2564 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.3749 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.738 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.9659 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.3345 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.5526 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3733 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9954 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.1083 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0264 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 126.7072 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -120.1404 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -126.7696 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.036 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 113.1164 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 120.0712 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -113.1952 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0428 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.9196 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -135.1051 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -14.8517 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -103.8414 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 14.9239 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 135.1788 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0013 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 122.2524 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.4721 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -122.2321 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.019 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2945 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.4921 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.2568 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0187 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4297 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 138.9754 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -94.1826 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4586 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -138.9927 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 94.1586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292218 0.529067 0.374354 2 6 0 -1.793759 0.394110 0.201659 3 6 0 -2.671165 2.846668 0.200068 4 6 0 -3.744103 1.791980 0.372803 5 1 0 -3.888337 -0.362761 0.482966 6 1 0 -4.770490 2.103542 0.482215 7 6 0 -1.372554 1.099680 -1.116539 8 1 0 -0.287511 1.005447 -1.309624 9 6 0 -1.897273 2.567430 -1.117286 10 1 0 -1.117768 3.328131 -1.310179 11 1 0 -3.089340 3.871810 0.192657 12 1 0 -1.466594 -0.663562 0.195022 13 6 0 -1.643631 2.652906 1.350390 14 1 0 -0.810286 3.367378 1.244524 15 1 0 -2.128550 2.886512 2.314791 16 6 0 -1.122740 1.196719 1.351292 17 1 0 -0.025261 1.172709 1.246232 18 1 0 -1.350201 0.709568 2.316090 19 8 0 -1.985404 0.484163 -2.270077 20 8 0 -2.760281 2.654135 -2.271807 21 6 0 -3.063307 1.322327 -2.727395 22 1 0 -3.023411 1.335516 -3.824786 23 1 0 -4.010372 0.984607 -2.283723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514403 0.000000 3 C 2.405693 2.604781 0.000000 4 C 1.341325 2.405654 1.514398 0.000000 5 H 1.078197 2.244825 3.444122 2.162371 0.000000 6 H 2.162381 3.444095 2.244774 1.078198 2.619321 7 C 2.496693 1.553348 2.543975 2.884729 3.320589 8 H 3.477210 2.219570 3.369135 3.923930 4.248684 9 C 2.885445 2.544337 1.553159 2.496492 3.887308 10 H 3.924366 3.369139 2.219390 3.477042 4.951172 11 H 3.353820 3.711200 1.107177 2.187889 4.319058 12 H 2.188019 1.107137 3.711164 3.353855 2.457281 13 C 2.860276 2.538558 1.554545 2.471609 3.858156 14 H 3.869522 3.300775 2.196566 3.442247 4.895744 15 H 3.267563 3.284735 2.183592 2.753059 4.124343 16 C 2.471195 1.554383 2.538754 2.860651 3.291579 17 H 3.442013 2.196573 3.301122 3.869904 4.226534 18 H 2.752154 2.183364 3.284767 3.267836 3.309436 19 O 2.950050 2.480788 3.486160 3.433397 3.452198 20 O 3.435264 3.487106 2.480962 2.950453 4.238271 21 C 3.209753 3.324559 3.323768 3.208627 3.718416 22 H 4.284320 4.313994 4.313596 4.283399 4.710517 23 H 2.790813 3.382185 3.380823 2.789243 3.079750 6 7 8 9 10 6 H 0.000000 7 C 3.887122 0.000000 8 H 4.951121 1.106111 0.000000 9 C 3.320989 1.558724 2.251248 0.000000 10 H 4.249078 2.251312 2.466615 1.106120 0.000000 11 H 2.457006 3.513695 4.280553 2.199633 2.537951 12 H 4.319151 2.199559 2.537674 3.513823 4.280295 13 C 3.291317 2.927752 3.410111 2.482149 2.794832 14 H 4.226300 3.321629 3.517909 2.720222 2.573440 15 H 3.309263 3.941869 4.479310 3.454629 3.789078 16 C 3.857940 2.482341 2.795472 2.927905 3.409746 17 H 4.895647 2.720886 2.574713 3.322031 3.517762 18 H 4.123668 3.454799 3.789809 3.941956 4.478920 19 O 4.237239 1.443986 2.019170 2.382581 3.124476 20 O 3.453799 2.382595 3.123869 1.444028 2.019120 21 C 3.718382 2.345863 3.132975 2.345713 3.133189 22 H 4.710882 3.180495 3.730970 3.180622 3.731654 23 H 3.078994 2.886805 3.848246 2.886363 3.847993 11 12 13 14 15 11 H 0.000000 12 H 4.816940 0.000000 13 C 2.217238 3.516416 0.000000 14 H 2.560266 4.216714 1.102789 0.000000 15 H 2.529305 4.187438 1.104440 1.764802 0.000000 16 C 3.516541 2.217170 1.546547 2.195629 2.189836 17 H 4.217078 2.560152 2.195667 2.330845 2.915950 18 H 4.187284 2.529420 2.189804 2.916114 2.311907 19 O 4.331268 2.768239 4.234150 4.695344 5.178106 20 O 2.768500 4.331972 3.790411 4.083599 4.635727 21 C 3.876500 3.877340 4.518213 5.003447 5.361352 22 H 4.751525 4.751721 5.515592 5.892733 6.395372 23 H 3.913655 3.915538 4.646660 5.326038 5.320228 16 17 18 19 20 16 C 0.000000 17 H 1.102757 0.000000 18 H 1.104486 1.764812 0.000000 19 O 3.790282 4.084199 4.635430 0.000000 20 O 4.234672 4.695908 5.178655 2.304173 0.000000 21 C 4.518547 5.004180 5.361619 1.439977 1.439826 22 H 5.515760 5.893270 6.395452 2.054114 2.054200 23 H 4.647230 5.327013 5.320755 2.085935 2.085711 21 22 23 21 C 0.000000 22 H 1.098195 0.000000 23 H 1.099014 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 0.601422 -0.671641 1.469376 2 6 0 0.724424 -1.302389 0.098084 3 6 0 0.723407 1.302391 0.099822 4 6 0 0.600167 0.669683 1.470185 5 1 0 0.523221 -1.311225 2.333857 6 1 0 0.523062 1.308095 2.335630 7 6 0 -0.427644 -0.778976 -0.802842 8 1 0 -0.404788 -1.232394 -1.811490 9 6 0 -0.427978 0.779747 -0.802099 10 1 0 -0.404684 1.234221 -1.810271 11 1 0 0.706046 2.408450 0.146426 12 1 0 0.707405 -2.408488 0.142894 13 6 0 2.039871 0.774069 -0.536107 14 1 0 2.155676 1.166874 -1.560039 15 1 0 2.901299 1.156728 0.039482 16 6 0 2.040422 -0.772478 -0.537092 17 1 0 2.156839 -1.163971 -1.561423 18 1 0 2.902000 -1.155179 0.038333 19 8 0 -1.722248 -1.152236 -0.283445 20 8 0 -1.723174 1.151937 -0.283294 21 6 0 -2.325338 -0.000337 0.335382 22 1 0 -3.388392 -0.000918 0.059797 23 1 0 -2.106821 -0.000212 1.412453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269005 1.1690386 1.0616178 ********************************************************************** 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 -- -1.16110 -1.10574 -1.04417 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95218 -0.85741 -0.80246 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63924 -0.63777 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55833 -0.53871 -0.51921 -0.51503 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47211 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38070 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08180 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14173 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17156 0.19035 0.19122 Alpha virt. eigenvalues -- 0.19570 0.20028 0.20333 0.20882 0.20981 Alpha virt. eigenvalues -- 0.21278 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16110 -1.10574 -1.04417 -0.96524 -0.96061 1 1 C 1S 0.18590 -0.23422 0.03713 0.40449 -0.16532 2 1PX -0.00691 -0.02725 -0.00485 0.00418 -0.01040 3 1PY 0.04460 -0.05468 -0.02881 0.12969 0.12728 4 1PZ -0.07798 0.07972 -0.02210 0.03183 0.07921 5 2 C 1S 0.23141 -0.27165 0.11080 0.00749 -0.43030 6 1PX -0.03477 -0.05158 -0.04117 0.03771 -0.01639 7 1PY 0.07901 -0.07892 -0.00672 0.02593 0.02840 8 1PZ -0.01061 -0.00228 -0.01359 0.17126 0.01754 9 3 C 1S 0.23148 -0.27154 -0.11097 0.00519 0.43043 10 1PX -0.03477 -0.05164 0.04107 0.03765 0.01594 11 1PY -0.07902 0.07889 -0.00670 -0.02627 0.02823 12 1PZ -0.01075 -0.00217 0.01361 0.17139 -0.01635 13 4 C 1S 0.18593 -0.23416 -0.03721 0.40363 0.16834 14 1PX -0.00680 -0.02742 0.00481 0.00446 0.01024 15 1PY -0.04449 0.05458 -0.02884 -0.13038 0.12643 16 1PZ -0.07805 0.07974 0.02210 0.03212 -0.07880 17 5 H 1S 0.04944 -0.06546 0.01749 0.16314 -0.08256 18 6 H 1S 0.04945 -0.06545 -0.01751 0.16273 0.08378 19 7 C 1S 0.33654 -0.04056 0.18847 -0.31487 -0.17656 20 1PX -0.05551 -0.18213 -0.11515 0.00664 -0.11451 21 1PY 0.06917 0.00210 -0.10429 -0.03638 0.10014 22 1PZ 0.08043 -0.00020 0.06245 0.07139 -0.02929 23 8 H 1S 0.10628 -0.02234 0.07507 -0.16479 -0.08920 24 9 C 1S 0.33661 -0.04045 -0.18834 -0.31589 0.17571 25 1PX -0.05551 -0.18224 0.11500 0.00599 0.11453 26 1PY -0.06924 -0.00211 -0.10420 0.03574 0.10019 27 1PZ 0.08036 -0.00019 -0.06242 0.07130 0.02992 28 10 H 1S 0.10630 -0.02234 -0.07505 -0.16532 0.08861 29 11 H 1S 0.07130 -0.08592 -0.05449 -0.00701 0.20687 30 12 H 1S 0.07128 -0.08597 0.05444 -0.00595 -0.20689 31 13 C 1S 0.15615 -0.28662 -0.03055 -0.07480 0.22638 32 1PX -0.05710 0.06272 0.01677 0.01095 -0.07504 33 1PY -0.02726 0.04732 -0.01888 0.00802 0.13164 34 1PZ 0.02188 -0.03367 -0.00454 0.05652 0.03255 35 14 H 1S 0.05790 -0.10705 -0.01548 -0.06162 0.10868 36 15 H 1S 0.05375 -0.10962 -0.01243 -0.01234 0.10488 37 16 C 1S 0.15614 -0.28666 0.03025 -0.07357 -0.22837 38 1PX -0.05711 0.06277 -0.01674 0.01054 0.07480 39 1PY 0.02720 -0.04722 -0.01894 -0.00880 0.13137 40 1PZ 0.02193 -0.03376 0.00451 0.05667 -0.03202 41 17 H 1S 0.05789 -0.10705 0.01535 -0.06101 -0.10970 42 18 H 1S 0.05376 -0.10964 0.01231 -0.01177 -0.10567 43 19 O 1S 0.35888 0.34546 0.60389 0.01638 0.18672 44 1PX 0.08938 -0.01340 0.08236 -0.16378 -0.08248 45 1PY 0.16008 0.13577 0.07771 0.05795 0.04052 46 1PZ 0.00513 0.02184 0.00318 0.12175 0.03387 47 20 O 1S 0.35907 0.34600 -0.60344 0.01738 -0.18702 48 1PX 0.08950 -0.01323 -0.08235 -0.16428 0.08209 49 1PY -0.16006 -0.13587 0.07750 -0.05834 0.04044 50 1PZ 0.00520 0.02188 -0.00330 0.12192 -0.03341 51 21 C 1S 0.25692 0.27652 0.00008 0.30618 0.00040 52 1PX 0.12948 0.08065 0.00012 -0.03018 0.00002 53 1PY 0.00012 0.00017 -0.25079 0.00033 -0.12143 54 1PZ -0.08812 -0.09081 -0.00006 0.02294 0.00013 55 22 H 1S 0.07031 0.09622 0.00005 0.14504 0.00018 56 23 H 1S 0.09370 0.08470 0.00001 0.14991 0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -0.95218 -0.85741 -0.80246 -0.77612 -0.76452 1 1 C 1S -0.24541 -0.11385 -0.09910 -0.15162 -0.31406 2 1PX 0.03847 -0.02947 -0.02631 0.01263 0.01461 3 1PY -0.07631 -0.04382 0.07192 -0.18166 0.22683 4 1PZ -0.01196 -0.05698 0.00630 -0.19082 0.00036 5 2 C 1S -0.02954 0.08354 -0.05500 0.34743 -0.09715 6 1PX 0.15372 -0.07563 -0.18668 -0.00985 0.11887 7 1PY -0.01443 0.02058 0.00706 -0.12653 0.01025 8 1PZ -0.07410 -0.07178 -0.09442 0.01767 -0.23807 9 3 C 1S -0.02803 0.08336 0.05501 0.34768 0.09645 10 1PX 0.15373 -0.07570 0.18662 -0.01018 -0.11887 11 1PY 0.01476 -0.02060 0.00702 0.12654 0.00960 12 1PZ -0.07411 -0.07180 0.09443 0.01830 0.23809 13 4 C 1S -0.24483 -0.11387 0.09900 -0.15100 0.31434 14 1PX 0.03828 -0.02961 0.02628 0.01234 -0.01463 15 1PY 0.07682 0.04382 0.07194 0.18237 0.22652 16 1PZ -0.01211 -0.05693 -0.00620 -0.19061 0.00029 17 5 H 1S -0.09770 -0.06192 -0.06664 -0.09531 -0.22650 18 6 H 1S -0.09737 -0.06196 0.06661 -0.09487 0.22667 19 7 C 1S -0.20322 0.18227 0.32935 -0.15483 0.06335 20 1PX 0.01929 0.16864 -0.04328 0.08821 -0.00302 21 1PY -0.02327 0.12975 -0.17182 -0.18287 -0.03070 22 1PZ -0.01531 -0.03501 -0.03874 0.16122 -0.07129 23 8 H 1S -0.07501 0.07432 0.20383 -0.11081 0.07569 24 9 C 1S -0.20259 0.18220 -0.32929 -0.15490 -0.06304 25 1PX 0.01977 0.16871 0.04341 0.08816 0.00272 26 1PY 0.02366 -0.12970 -0.17185 0.18271 -0.03121 27 1PZ -0.01517 -0.03498 0.03859 0.16159 0.07101 28 10 H 1S -0.07468 0.07424 -0.20379 -0.11093 -0.07553 29 11 H 1S -0.00773 0.02282 0.03007 0.22992 0.05650 30 12 H 1S -0.00849 0.02296 -0.03003 0.22979 -0.05695 31 13 C 1S 0.40974 -0.14015 0.21845 -0.11696 -0.30427 32 1PX 0.06018 -0.08869 0.02112 -0.13987 -0.04002 33 1PY -0.08141 0.03751 0.11856 0.11888 -0.16079 34 1PZ -0.02960 -0.00902 0.02738 0.08495 0.06043 35 14 H 1S 0.18902 -0.05698 0.10738 -0.08632 -0.20867 36 15 H 1S 0.18786 -0.09839 0.13927 -0.06798 -0.16863 37 16 C 1S 0.40893 -0.13995 -0.21836 -0.11634 0.30454 38 1PX 0.06038 -0.08868 -0.02118 -0.13972 0.04047 39 1PY 0.08196 -0.03768 0.11863 -0.11940 -0.16041 40 1PZ -0.02960 -0.00905 -0.02727 0.08469 -0.06079 41 17 H 1S 0.18864 -0.05689 -0.10735 -0.08592 0.20886 42 18 H 1S 0.18747 -0.09827 -0.13924 -0.06763 0.16877 43 19 O 1S 0.05935 -0.34460 -0.11153 0.14487 0.01146 44 1PX -0.15430 -0.10678 0.28204 -0.02316 0.02072 45 1PY 0.06578 0.14226 -0.06160 -0.10020 -0.00753 46 1PZ 0.08259 0.10662 -0.17247 0.07465 -0.04800 47 20 O 1S 0.05845 -0.34460 0.11144 0.14480 -0.01177 48 1PX -0.15397 -0.10675 -0.28210 -0.02339 -0.02061 49 1PY -0.06575 -0.14240 -0.06184 0.10009 -0.00779 50 1PZ 0.08244 0.10664 0.17231 0.07487 0.04779 51 21 C 1S 0.28374 0.44737 -0.00002 -0.03714 -0.00005 52 1PX -0.03493 -0.10197 -0.00013 0.00626 0.00004 53 1PY -0.00028 -0.00004 0.24424 0.00010 0.02802 54 1PZ -0.01612 0.10599 -0.00002 0.01438 -0.00002 55 22 H 1S 0.14271 0.24076 -0.00001 -0.02205 -0.00005 56 23 H 1S 0.10591 0.24334 -0.00002 -0.01284 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.66412 -0.63924 -0.63777 -0.61713 -0.58688 1 1 C 1S -0.07316 0.19979 0.00234 -0.00712 -0.01673 2 1PX -0.00757 0.00637 -0.10471 0.07530 0.06490 3 1PY 0.09198 -0.13775 -0.10296 -0.18961 0.05574 4 1PZ -0.23333 0.12381 0.13518 -0.01718 -0.17520 5 2 C 1S -0.04102 -0.21671 -0.02350 0.05351 -0.03376 6 1PX -0.03149 0.08870 -0.12682 0.11472 0.03293 7 1PY 0.24814 0.06573 -0.15974 -0.15802 0.06885 8 1PZ 0.05443 0.14645 0.00030 0.17588 0.12170 9 3 C 1S -0.04073 0.21643 -0.02551 0.05366 -0.03359 10 1PX -0.03158 -0.08991 -0.12613 0.11455 0.03296 11 1PY -0.24816 0.06763 0.15900 0.15798 -0.06870 12 1PZ 0.05380 -0.14656 0.00182 0.17604 0.12153 13 4 C 1S -0.07349 -0.19960 0.00418 -0.00742 -0.01692 14 1PX -0.00762 -0.00735 -0.10476 0.07509 0.06486 15 1PY -0.09194 -0.13654 0.10386 0.18956 -0.05551 16 1PZ -0.23366 -0.12227 0.13636 -0.01702 -0.17527 17 5 H 1S -0.18852 0.21638 0.11683 0.05892 -0.12759 18 6 H 1S -0.18890 -0.21495 0.11866 0.05873 -0.12766 19 7 C 1S -0.04146 -0.02173 0.01541 -0.00264 0.04148 20 1PX -0.00681 -0.22825 -0.08747 -0.19234 -0.12288 21 1PY 0.18467 0.01217 -0.09127 0.14616 -0.12214 22 1PZ 0.26363 -0.04826 0.16920 -0.03892 -0.08705 23 8 H 1S -0.22890 0.01094 -0.06569 -0.02583 0.10665 24 9 C 1S -0.04141 0.02197 0.01523 -0.00276 0.04135 25 1PX -0.00650 0.22759 -0.08965 -0.19229 -0.12290 26 1PY -0.18491 0.01333 0.09096 -0.14625 0.12216 27 1PZ 0.26351 0.04962 0.16888 -0.03881 -0.08693 28 10 H 1S -0.22890 -0.01121 -0.06562 -0.02614 0.10652 29 11 H 1S -0.17872 0.14120 0.09345 0.13341 -0.05911 30 12 H 1S -0.17890 -0.14021 0.09481 0.13321 -0.05942 31 13 C 1S 0.01379 -0.15147 0.03492 -0.00494 0.00332 32 1PX -0.02134 -0.15444 0.17224 0.14291 0.13511 33 1PY -0.13482 -0.07037 0.04553 0.10912 -0.06573 34 1PZ 0.07880 0.01469 -0.11341 0.21402 0.29098 35 14 H 1S -0.07996 -0.10834 0.10784 -0.09863 -0.18857 36 15 H 1S -0.01135 -0.16054 0.07758 0.17242 0.16064 37 16 C 1S 0.01395 0.15178 0.03353 -0.00498 0.00340 38 1PX -0.02126 0.15613 0.17083 0.14297 0.13512 39 1PY 0.13464 -0.07083 -0.04463 -0.10926 0.06545 40 1PZ 0.07899 -0.01609 -0.11336 0.21389 0.29109 41 17 H 1S -0.07986 0.10958 0.10689 -0.09860 -0.18851 42 18 H 1S -0.01114 0.16120 0.07604 0.17241 0.16076 43 19 O 1S -0.06743 0.03181 -0.10841 -0.18590 0.02278 44 1PX 0.11218 0.22035 0.30261 0.04223 0.13925 45 1PY 0.13060 -0.06786 -0.00885 0.30335 -0.21984 46 1PZ 0.12735 -0.21929 0.15276 -0.12297 -0.09118 47 20 O 1S -0.06748 -0.03267 -0.10821 -0.18586 0.02283 48 1PX 0.11181 -0.21795 0.30458 0.04269 0.13917 49 1PY -0.13070 -0.06775 0.00956 -0.30328 0.22010 50 1PZ 0.12764 0.22042 0.15108 -0.12303 -0.09094 51 21 C 1S -0.09211 0.00034 0.07598 -0.00851 0.11287 52 1PX 0.25076 0.00057 0.19969 0.09493 -0.24031 53 1PY 0.00033 0.25236 -0.00099 -0.00005 -0.00011 54 1PZ 0.02385 0.00161 0.38566 -0.23272 0.30605 55 22 H 1S -0.20540 -0.00052 -0.14623 -0.03242 0.17314 56 23 H 1S -0.00954 0.00128 0.30996 -0.14894 0.23330 16 17 18 19 20 O O O O O Eigenvalues -- -0.55833 -0.53871 -0.51921 -0.51503 -0.50931 1 1 C 1S -0.12716 -0.02441 0.02783 0.03559 0.00871 2 1PX 0.02354 0.11367 0.06801 -0.03474 -0.08946 3 1PY 0.08192 -0.01309 0.36921 -0.00137 0.19056 4 1PZ -0.15628 0.16385 -0.14626 -0.06786 -0.06223 5 2 C 1S 0.12293 -0.00841 0.01290 -0.01222 -0.01902 6 1PX 0.06398 0.23840 0.15567 -0.17424 -0.17565 7 1PY -0.13019 0.01454 -0.08993 0.27882 -0.06357 8 1PZ 0.09138 -0.11460 -0.02266 -0.02402 -0.03022 9 3 C 1S -0.12302 -0.00837 0.01288 0.01230 -0.01887 10 1PX -0.06375 0.23840 0.15554 0.17482 -0.17488 11 1PY -0.13004 -0.01389 0.08998 0.27887 0.06367 12 1PZ -0.09150 -0.11467 -0.02263 0.02448 -0.02990 13 4 C 1S 0.12716 -0.02464 0.02780 -0.03572 0.00878 14 1PX -0.02334 0.11362 0.06834 0.03503 -0.08907 15 1PY 0.08190 0.01295 -0.36896 -0.00105 -0.19058 16 1PZ 0.15654 0.16403 -0.14663 0.06809 -0.06269 17 5 H 1S -0.19255 0.08030 -0.23617 -0.01903 -0.11262 18 6 H 1S 0.19270 0.08037 -0.23607 0.01929 -0.11283 19 7 C 1S -0.18769 -0.00673 -0.08204 0.07700 0.06393 20 1PX -0.15937 0.06956 -0.16357 0.03927 0.22132 21 1PY 0.06213 0.04977 -0.11929 0.01395 0.03393 22 1PZ 0.23423 -0.19550 -0.10107 0.31370 -0.03564 23 8 H 1S -0.27231 0.10924 0.06346 -0.17712 0.05541 24 9 C 1S 0.18777 -0.00688 -0.08195 -0.07716 0.06375 25 1PX 0.15937 0.06964 -0.16343 -0.03986 0.22117 26 1PY 0.06231 -0.04956 0.11935 0.01401 -0.03380 27 1PZ -0.23419 -0.19532 -0.10089 -0.31348 -0.03657 28 10 H 1S 0.27239 0.10903 0.06343 0.17679 0.05600 29 11 H 1S -0.15407 -0.01979 0.06766 0.21470 0.03785 30 12 H 1S 0.15404 -0.02010 0.06771 -0.21465 0.03769 31 13 C 1S 0.02923 0.01136 -0.02210 -0.06598 -0.06490 32 1PX 0.01325 -0.18091 -0.10544 -0.04436 0.33807 33 1PY 0.00058 0.03220 0.25777 -0.00659 0.22696 34 1PZ -0.10171 0.22627 -0.14005 0.06431 0.07218 35 14 H 1S 0.08817 -0.14960 0.14808 -0.07980 0.00534 36 15 H 1S -0.01393 -0.00088 -0.06237 -0.03600 0.24825 37 16 C 1S -0.02928 0.01141 -0.02211 0.06610 -0.06472 38 1PX -0.01305 -0.18091 -0.10523 0.04333 0.33852 39 1PY 0.00030 -0.03260 -0.25767 -0.00630 -0.22687 40 1PZ 0.10221 0.22635 -0.14029 -0.06465 0.07119 41 17 H 1S -0.08845 -0.14969 0.14799 0.07998 0.00602 42 18 H 1S 0.01426 -0.00078 -0.06236 0.03527 0.24821 43 19 O 1S 0.07304 0.06098 -0.08196 -0.09957 0.06785 44 1PX 0.24647 -0.06679 0.10517 0.25182 -0.20333 45 1PY -0.13314 -0.00531 0.13228 0.17507 -0.04624 46 1PZ -0.10610 0.18427 -0.08277 0.27123 0.18270 47 20 O 1S -0.07315 0.06087 -0.08208 0.09932 0.06815 48 1PX -0.24634 -0.06669 0.10544 -0.25105 -0.20427 49 1PY -0.13345 0.00526 -0.13234 0.17469 0.04654 50 1PZ 0.10595 0.18442 -0.08230 -0.27178 0.18146 51 21 C 1S 0.00002 -0.03612 0.05128 0.00015 -0.06365 52 1PX -0.00013 0.38703 0.12102 -0.00016 0.13315 53 1PY 0.27837 0.00018 0.00016 -0.09580 -0.00013 54 1PZ -0.00004 0.22306 0.05427 0.00022 -0.08562 55 22 H 1S 0.00000 -0.33900 -0.07266 0.00018 -0.11801 56 23 H 1S -0.00001 0.18603 0.08168 0.00020 -0.07860 21 22 23 24 25 O O O O O Eigenvalues -- -0.48821 -0.48548 -0.47211 -0.46957 -0.44221 1 1 C 1S 0.05424 0.03620 -0.04070 0.00539 -0.01023 2 1PX -0.01252 0.06317 0.01968 0.06892 -0.02574 3 1PY -0.22309 0.00959 0.01682 -0.12692 0.00681 4 1PZ -0.27498 -0.22364 -0.05092 -0.02473 -0.05537 5 2 C 1S -0.00777 0.08496 -0.02410 -0.01376 -0.04183 6 1PX -0.04986 0.17826 0.04308 0.15192 -0.20657 7 1PY 0.01485 0.37645 -0.15770 0.09552 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0.05774 -0.00022 0.00002 0.02512 0.27167 53 1PY -0.00011 0.42877 0.07399 0.00004 0.00020 54 1PZ -0.02166 -0.00004 -0.00002 -0.00565 -0.23140 55 22 H 1S 0.01850 -0.00007 0.00004 0.04321 0.46610 56 23 H 1S -0.03170 0.00002 0.00000 0.02122 0.43292 46 47 48 49 50 V V V V V Eigenvalues -- 0.19570 0.20028 0.20333 0.20882 0.20981 1 1 C 1S 0.00960 0.02325 -0.07766 0.36307 -0.09234 2 1PX -0.00818 -0.00873 0.00888 0.01029 -0.00034 3 1PY -0.00303 -0.01246 -0.16153 0.25552 0.05587 4 1PZ 0.07625 0.03227 -0.00218 -0.05795 -0.09080 5 2 C 1S 0.09381 0.04592 0.01913 -0.26662 -0.25995 6 1PX 0.02721 0.01566 0.01365 0.01959 0.04440 7 1PY -0.03764 -0.06121 -0.09167 0.13615 0.30457 8 1PZ 0.06783 0.02043 -0.03152 -0.07261 0.03260 9 3 C 1S 0.09384 0.04596 -0.01968 0.26859 -0.25798 10 1PX 0.02708 0.01563 -0.01368 -0.01988 0.04443 11 1PY 0.03746 0.06127 -0.09223 0.13833 -0.30358 12 1PZ 0.06804 0.02052 0.03132 0.07260 0.03269 13 4 C 1S 0.00969 0.02324 0.07752 -0.36234 -0.09549 14 1PX -0.00806 -0.00871 -0.00860 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0.31827 0.17687 -0.08268 0.24691 36 15 H 1S 0.29145 0.37260 0.25994 -0.04726 0.32997 37 16 C 1S -0.04315 -0.36723 0.22298 0.07407 0.33477 38 1PX 0.13296 -0.16059 0.13480 0.00884 0.19974 39 1PY 0.01035 0.21920 -0.09998 -0.04041 -0.00986 40 1PZ 0.43689 0.03860 -0.00440 -0.03849 -0.03375 41 17 H 1S 0.39616 0.31628 -0.18115 -0.08008 -0.24777 42 18 H 1S -0.29188 0.36895 -0.26475 -0.04361 -0.33033 43 19 O 1S 0.00041 -0.00398 0.00085 0.00402 0.00206 44 1PX 0.00541 -0.01106 0.00007 0.00551 0.01274 45 1PY 0.00016 -0.00404 0.00940 0.00323 -0.00612 46 1PZ -0.00220 0.00581 -0.00373 -0.00355 -0.00221 47 20 O 1S -0.00040 -0.00399 -0.00080 0.00405 -0.00202 48 1PX -0.00536 -0.01107 0.00006 0.00566 -0.01268 49 1PY 0.00017 0.00415 0.00933 -0.00316 -0.00616 50 1PZ 0.00217 0.00587 0.00366 -0.00359 0.00216 51 21 C 1S 0.00002 -0.00631 0.00004 0.00849 0.00004 52 1PX -0.00001 0.00657 -0.00005 -0.00281 -0.00001 53 1PY -0.00440 0.00002 0.00419 0.00007 -0.01170 54 1PZ -0.00002 0.00140 0.00001 0.00820 0.00004 55 22 H 1S -0.00002 0.00745 -0.00005 -0.00433 -0.00002 56 23 H 1S 0.00001 0.00046 -0.00002 -0.01435 -0.00007 56 V Eigenvalues -- 0.23012 1 1 C 1S -0.08428 2 1PX 0.03963 3 1PY 0.26382 4 1PZ -0.40311 5 2 C 1S -0.06919 6 1PX -0.00547 7 1PY -0.13634 8 1PZ -0.03405 9 3 C 1S 0.06931 10 1PX 0.00532 11 1PY -0.13616 12 1PZ 0.03403 13 4 C 1S 0.08379 14 1PX -0.03955 15 1PY 0.26282 16 1PZ 0.40312 17 5 H 1S 0.47289 18 6 H 1S -0.47206 19 7 C 1S 0.00976 20 1PX 0.03264 21 1PY 0.01795 22 1PZ 0.03801 23 8 H 1S 0.02322 24 9 C 1S -0.00981 25 1PX -0.03262 26 1PY 0.01792 27 1PZ -0.03798 28 10 H 1S -0.02314 29 11 H 1S 0.06774 30 12 H 1S -0.06801 31 13 C 1S -0.03931 32 1PX 0.03161 33 1PY 0.01543 34 1PZ -0.02467 35 14 H 1S 0.00155 36 15 H 1S 0.01270 37 16 C 1S 0.03969 38 1PX -0.03154 39 1PY 0.01515 40 1PZ 0.02459 41 17 H 1S -0.00190 42 18 H 1S -0.01301 43 19 O 1S 0.00148 44 1PX 0.00282 45 1PY -0.00134 46 1PZ -0.00936 47 20 O 1S -0.00147 48 1PX -0.00281 49 1PY -0.00134 50 1PZ 0.00934 51 21 C 1S 0.00001 52 1PX 0.00002 53 1PY -0.00654 54 1PZ 0.00002 55 22 H 1S 0.00001 56 23 H 1S -0.00003 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11710 2 1PX -0.00308 1.00849 3 1PY -0.04997 0.00265 1.00977 4 1PZ 0.04974 -0.00021 -0.03666 1.02369 5 2 C 1S 0.22647 0.03497 -0.18006 -0.39406 1.09984 6 1PX -0.04042 0.15956 0.03051 0.06969 -0.00399 7 1PY 0.19734 0.02518 -0.06626 -0.28642 -0.05696 8 1PZ 0.42510 0.06323 -0.32191 -0.56714 -0.00630 9 3 C 1S -0.00154 -0.00147 -0.00595 0.00556 -0.03696 10 1PX -0.00055 -0.02533 0.00310 -0.00222 -0.00492 11 1PY 0.00872 0.00014 0.01468 0.01419 0.02016 12 1PZ -0.00133 -0.00077 -0.02373 0.01081 -0.00254 13 4 C 1S 0.32009 0.00003 0.50821 0.00730 -0.00155 14 1PX 0.00169 0.96517 -0.00216 0.07204 -0.00157 15 1PY -0.50821 0.00411 -0.61033 -0.02454 0.00595 16 1PZ 0.00675 0.07174 0.02370 0.13542 0.00556 17 5 H 1S 0.58496 -0.05606 -0.46709 0.63237 -0.02036 18 6 H 1S -0.01737 -0.00196 -0.02263 0.00221 0.04295 19 7 C 1S 0.00072 -0.00235 -0.00210 0.00128 0.20853 20 1PX -0.00860 0.00060 0.00574 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271113 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867855 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858628 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867845 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858609 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483750 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483665 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773328 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865825 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884073 Mulliken charges: 1 1 C -0.159045 2 C -0.122483 3 C -0.122539 4 C -0.159186 5 H 0.145409 6 H 0.145407 7 C 0.100783 8 H 0.137311 9 C 0.100785 10 H 0.137341 11 H 0.141039 12 H 0.141030 13 C -0.271113 14 H 0.132145 15 H 0.141372 16 C -0.271159 17 H 0.132155 18 H 0.141391 19 O -0.483750 20 O -0.483665 21 C 0.226672 22 H 0.134175 23 H 0.115927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013636 2 C 0.018547 3 C 0.018499 4 C -0.013779 7 C 0.238094 9 C 0.238126 13 C 0.002404 16 C 0.002387 19 O -0.483750 20 O -0.483665 21 C 0.476774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2775 Y= 0.0013 Z= -0.0401 Tot= 2.2778 N-N= 3.880227755934D+02 E-N=-6.996428828374D+02 KE=-3.767631277159D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161098 -1.095872 2 O -1.105735 -1.061111 3 O -1.044166 -0.880895 4 O -0.965243 -0.968740 5 O -0.960610 -0.977956 6 O -0.952183 -0.970701 7 O -0.857405 -0.813733 8 O -0.802457 -0.762402 9 O -0.776121 -0.784127 10 O -0.764520 -0.803388 11 O -0.664122 -0.665809 12 O -0.639241 -0.620159 13 O -0.637765 -0.600830 14 O -0.617133 -0.571911 15 O -0.586881 -0.570432 16 O -0.558333 -0.553534 17 O -0.538715 -0.535940 18 O -0.519206 -0.512650 19 O -0.515034 -0.473559 20 O -0.509308 -0.489368 21 O -0.488210 -0.484681 22 O -0.485480 -0.504050 23 O -0.472114 -0.407711 24 O -0.469567 -0.454731 25 O -0.442214 -0.413242 26 O -0.418450 -0.423951 27 O -0.415927 -0.435078 28 O -0.380701 -0.365274 29 O -0.378944 -0.316838 30 O -0.350352 -0.319483 31 V 0.037011 -0.293508 32 V 0.061612 -0.199041 33 V 0.081798 -0.166986 34 V 0.113641 -0.178179 35 V 0.122850 -0.229307 36 V 0.126004 -0.214216 37 V 0.132969 -0.196154 38 V 0.135854 -0.212084 39 V 0.141730 -0.219142 40 V 0.148347 -0.205014 41 V 0.155004 -0.244261 42 V 0.164993 -0.119961 43 V 0.171560 -0.229287 44 V 0.190350 -0.272775 45 V 0.191218 -0.275388 46 V 0.195695 -0.269791 47 V 0.200281 -0.243836 48 V 0.203328 -0.252147 49 V 0.208817 -0.260447 50 V 0.209812 -0.273676 51 V 0.212785 -0.248367 52 V 0.224444 -0.266564 53 V 0.224943 -0.246002 54 V 0.227040 -0.257696 55 V 0.227430 -0.255439 56 V 0.230120 -0.230058 Total kinetic energy from orbitals=-3.767631277159D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C9H12O2|BT1215|04-Mar-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-3.2922183707,0.5290666139,0.3743 542398|C,-1.7937594319,0.3941101979,0.2016585213|C,-2.6711648604,2.846 6683622,0.2000675202|C,-3.744103172,1.7919801156,0.3728026002|H,-3.888 3366155,-0.3627607512,0.4829660233|H,-4.7704895112,2.1035418466,0.4822 150645|C,-1.3725542128,1.0996802991,-1.116539443|H,-0.2875107759,1.005 4468804,-1.309623874|C,-1.8972728887,2.5674301113,-1.1172864697|H,-1.1 177683885,3.3281311659,-1.3101787131|H,-3.0893400241,3.871810226,0.192 6571417|H,-1.4665944436,-0.6635623902,0.1950215648|C,-1.643631453,2.65 29057889,1.3503895278|H,-0.8102856687,3.3673784485,1.2445242168|H,-2.1 285498644,2.886511844,2.3147914777|C,-1.12274,1.1967192101,1.351292004 1|H,-0.0252612478,1.1727090401,1.2462316103|H,-1.3502005738,0.70956779 52,2.3160900934|O,-1.9854044307,0.4841631817,-2.2700765149|O,-2.760281 022,2.6541349621,-2.2718065732|C,-3.0633070345,1.32232698,-2.727395440 5|H,-3.0234113254,1.3355164159,-3.8247863965|H,-4.0103717043,0.9846072 659,-2.2837230009||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140571|RM SD=6.021e-009|RMSF=4.322e-005|Dipole=0.1946103,0.0703652,0.8719525|PG= C01 [X(C9H12O2)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 17:58:14 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2922183707,0.5290666139,0.3743542398 C,0,-1.7937594319,0.3941101979,0.2016585213 C,0,-2.6711648604,2.8466683622,0.2000675202 C,0,-3.744103172,1.7919801156,0.3728026002 H,0,-3.8883366155,-0.3627607512,0.4829660233 H,0,-4.7704895112,2.1035418466,0.4822150645 C,0,-1.3725542128,1.0996802991,-1.116539443 H,0,-0.2875107759,1.0054468804,-1.309623874 C,0,-1.8972728887,2.5674301113,-1.1172864697 H,0,-1.1177683885,3.3281311659,-1.3101787131 H,0,-3.0893400241,3.871810226,0.1926571417 H,0,-1.4665944436,-0.6635623902,0.1950215648 C,0,-1.643631453,2.6529057889,1.3503895278 H,0,-0.8102856687,3.3673784485,1.2445242168 H,0,-2.1285498644,2.886511844,2.3147914777 C,0,-1.12274,1.1967192101,1.3512920041 H,0,-0.0252612478,1.1727090401,1.2462316103 H,0,-1.3502005738,0.7095677952,2.3160900934 O,0,-1.9854044307,0.4841631817,-2.2700765149 O,0,-2.760281022,2.6541349621,-2.2718065732 C,0,-3.0633070345,1.32232698,-2.7273954405 H,0,-3.0234113254,1.3355164159,-3.8247863965 H,0,-4.0103717043,0.9846072659,-2.2837230009 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3413 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5544 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.444 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.444 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1028 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1044 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1028 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4398 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.653 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0019 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.345 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9413 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.223 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2651 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4088 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0243 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.7248 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9385 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2104 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2832 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4251 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0139 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.7163 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6562 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.346 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.9976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0511 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6845 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6675 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2274 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.9201 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9591 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6712 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0495 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.6878 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2321 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9578 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.9131 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3467 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2427 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9024 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1753 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.828 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2751 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.8984 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.3604 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2334 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8328 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2699 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1752 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.8621 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.8579 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2822 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2866 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7541 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.3035 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7467 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0019 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.6411 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2208 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.707 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.2637 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.684 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3882 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0595 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9517 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9561 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1517 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2626 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.7756 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.1449 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.5979 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4403 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.5199 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.5846 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.3772 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.2976 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7591 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.29 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.339 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.5312 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -60.9998 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.3707 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1382 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3309 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0401 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.732 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3672 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.3221 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7771 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6118 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2889 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.755 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.2889 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.1678 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4128 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.631 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.4901 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.4121 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.5441 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.3348 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2564 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.3749 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.738 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.9659 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3345 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.5526 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3733 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9954 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.1083 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0264 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7072 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -120.1404 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7696 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.036 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 113.1164 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 120.0712 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -113.1952 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0428 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.9196 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -135.1051 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -14.8517 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -103.8414 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 14.9239 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 135.1788 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0013 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.2524 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.4721 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.2321 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.019 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.2945 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.4921 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.2568 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0187 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.4297 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 138.9754 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -94.1826 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.4586 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -138.9927 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 94.1586 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 -3.292218 0.529067 0.374354 2 6 0 -1.793759 0.394110 0.201659 3 6 0 -2.671165 2.846668 0.200068 4 6 0 -3.744103 1.791980 0.372803 5 1 0 -3.888337 -0.362761 0.482966 6 1 0 -4.770490 2.103542 0.482215 7 6 0 -1.372554 1.099680 -1.116539 8 1 0 -0.287511 1.005447 -1.309624 9 6 0 -1.897273 2.567430 -1.117286 10 1 0 -1.117768 3.328131 -1.310179 11 1 0 -3.089340 3.871810 0.192657 12 1 0 -1.466594 -0.663562 0.195022 13 6 0 -1.643631 2.652906 1.350390 14 1 0 -0.810286 3.367378 1.244524 15 1 0 -2.128550 2.886512 2.314791 16 6 0 -1.122740 1.196719 1.351292 17 1 0 -0.025261 1.172709 1.246232 18 1 0 -1.350201 0.709568 2.316090 19 8 0 -1.985404 0.484163 -2.270077 20 8 0 -2.760281 2.654135 -2.271807 21 6 0 -3.063307 1.322327 -2.727395 22 1 0 -3.023411 1.335516 -3.824786 23 1 0 -4.010372 0.984607 -2.283723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514403 0.000000 3 C 2.405693 2.604781 0.000000 4 C 1.341325 2.405654 1.514398 0.000000 5 H 1.078197 2.244825 3.444122 2.162371 0.000000 6 H 2.162381 3.444095 2.244774 1.078198 2.619321 7 C 2.496693 1.553348 2.543975 2.884729 3.320589 8 H 3.477210 2.219570 3.369135 3.923930 4.248684 9 C 2.885445 2.544337 1.553159 2.496492 3.887308 10 H 3.924366 3.369139 2.219390 3.477042 4.951172 11 H 3.353820 3.711200 1.107177 2.187889 4.319058 12 H 2.188019 1.107137 3.711164 3.353855 2.457281 13 C 2.860276 2.538558 1.554545 2.471609 3.858156 14 H 3.869522 3.300775 2.196566 3.442247 4.895744 15 H 3.267563 3.284735 2.183592 2.753059 4.124343 16 C 2.471195 1.554383 2.538754 2.860651 3.291579 17 H 3.442013 2.196573 3.301122 3.869904 4.226534 18 H 2.752154 2.183364 3.284767 3.267836 3.309436 19 O 2.950050 2.480788 3.486160 3.433397 3.452198 20 O 3.435264 3.487106 2.480962 2.950453 4.238271 21 C 3.209753 3.324559 3.323768 3.208627 3.718416 22 H 4.284320 4.313994 4.313596 4.283399 4.710517 23 H 2.790813 3.382185 3.380823 2.789243 3.079750 6 7 8 9 10 6 H 0.000000 7 C 3.887122 0.000000 8 H 4.951121 1.106111 0.000000 9 C 3.320989 1.558724 2.251248 0.000000 10 H 4.249078 2.251312 2.466615 1.106120 0.000000 11 H 2.457006 3.513695 4.280553 2.199633 2.537951 12 H 4.319151 2.199559 2.537674 3.513823 4.280295 13 C 3.291317 2.927752 3.410111 2.482149 2.794832 14 H 4.226300 3.321629 3.517909 2.720222 2.573440 15 H 3.309263 3.941869 4.479310 3.454629 3.789078 16 C 3.857940 2.482341 2.795472 2.927905 3.409746 17 H 4.895647 2.720886 2.574713 3.322031 3.517762 18 H 4.123668 3.454799 3.789809 3.941956 4.478920 19 O 4.237239 1.443986 2.019170 2.382581 3.124476 20 O 3.453799 2.382595 3.123869 1.444028 2.019120 21 C 3.718382 2.345863 3.132975 2.345713 3.133189 22 H 4.710882 3.180495 3.730970 3.180622 3.731654 23 H 3.078994 2.886805 3.848246 2.886363 3.847993 11 12 13 14 15 11 H 0.000000 12 H 4.816940 0.000000 13 C 2.217238 3.516416 0.000000 14 H 2.560266 4.216714 1.102789 0.000000 15 H 2.529305 4.187438 1.104440 1.764802 0.000000 16 C 3.516541 2.217170 1.546547 2.195629 2.189836 17 H 4.217078 2.560152 2.195667 2.330845 2.915950 18 H 4.187284 2.529420 2.189804 2.916114 2.311907 19 O 4.331268 2.768239 4.234150 4.695344 5.178106 20 O 2.768500 4.331972 3.790411 4.083599 4.635727 21 C 3.876500 3.877340 4.518213 5.003447 5.361352 22 H 4.751525 4.751721 5.515592 5.892733 6.395372 23 H 3.913655 3.915538 4.646660 5.326038 5.320228 16 17 18 19 20 16 C 0.000000 17 H 1.102757 0.000000 18 H 1.104486 1.764812 0.000000 19 O 3.790282 4.084199 4.635430 0.000000 20 O 4.234672 4.695908 5.178655 2.304173 0.000000 21 C 4.518547 5.004180 5.361619 1.439977 1.439826 22 H 5.515760 5.893270 6.395452 2.054114 2.054200 23 H 4.647230 5.327013 5.320755 2.085935 2.085711 21 22 23 21 C 0.000000 22 H 1.098195 0.000000 23 H 1.099014 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 0.601422 -0.671641 1.469376 2 6 0 0.724424 -1.302389 0.098084 3 6 0 0.723407 1.302391 0.099822 4 6 0 0.600167 0.669683 1.470185 5 1 0 0.523221 -1.311225 2.333857 6 1 0 0.523062 1.308095 2.335630 7 6 0 -0.427644 -0.778976 -0.802842 8 1 0 -0.404788 -1.232394 -1.811490 9 6 0 -0.427978 0.779747 -0.802099 10 1 0 -0.404684 1.234221 -1.810271 11 1 0 0.706046 2.408450 0.146426 12 1 0 0.707405 -2.408488 0.142894 13 6 0 2.039871 0.774069 -0.536107 14 1 0 2.155676 1.166874 -1.560039 15 1 0 2.901299 1.156728 0.039482 16 6 0 2.040422 -0.772478 -0.537092 17 1 0 2.156839 -1.163971 -1.561423 18 1 0 2.902000 -1.155179 0.038333 19 8 0 -1.722248 -1.152236 -0.283445 20 8 0 -1.723174 1.151937 -0.283294 21 6 0 -2.325338 -0.000337 0.335382 22 1 0 -3.388392 -0.000918 0.059797 23 1 0 -2.106821 -0.000212 1.412453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269005 1.1690386 1.0616178 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.136522527914 -1.269217921939 2.776718860259 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 1.368962322647 -2.461159310011 0.185351345754 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 1.367040249493 2.461162056404 0.188636762010 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 1.134151852117 1.265517441000 2.778247123790 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 H5 Shell 5 S 6 bf 17 - 17 0.988744464819 -2.477856962373 4.410349860406 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 H6 Shell 6 S 6 bf 18 - 18 0.988443329934 2.471941345165 4.413701665168 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 19 - 22 -0.808130487606 -1.472052163936 -1.517151700706 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 23 - 23 -0.764938844089 -2.328886287605 -3.423220701524 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 C9 Shell 9 SP 6 bf 24 - 27 -0.808761268859 1.473508455612 -1.515746791559 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 H10 Shell 10 S 6 bf 28 - 28 -0.764741329567 2.332340248542 -3.420916292418 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 H11 Shell 11 S 6 bf 29 - 29 1.334232990998 4.551311844501 0.276705235386 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 H12 Shell 12 S 6 bf 30 - 30 1.336801054652 -4.551383256424 0.270029591373 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 C13 Shell 13 SP 6 bf 31 - 34 3.854798325279 1.462778019586 -1.013094714711 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 H14 Shell 14 S 6 bf 35 - 35 4.073637128082 2.205071396542 -2.948046562913 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 H15 Shell 15 S 6 bf 36 - 36 5.482661337292 2.185899439900 0.074610326356 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 C16 Shell 16 SP 6 bf 37 - 40 3.855838535093 -1.459771758487 -1.014956505084 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 H17 Shell 17 S 6 bf 41 - 41 4.075834791599 -2.199586657973 -2.950661524860 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 H18 Shell 18 S 6 bf 42 - 42 5.483984786865 -2.182971188987 0.072439131670 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 O19 Shell 19 SP 6 bf 43 - 46 -3.254576717859 -2.177409619651 -0.535632800612 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 O20 Shell 20 SP 6 bf 47 - 50 -3.256327585486 2.176846377706 -0.535348093090 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 C21 Shell 21 SP 6 bf 51 - 54 -4.394251578428 -0.000637738510 0.633780233216 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 H22 Shell 22 S 6 bf 55 - 55 -6.403133514648 -0.001735417609 0.112999493587 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 -3.981314635074 -0.000401046421 2.669149249572 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 388.0227755934 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Prod Opt PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057060053 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.83D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 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 -- -1.16110 -1.10574 -1.04417 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95218 -0.85741 -0.80246 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63924 -0.63777 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55833 -0.53871 -0.51921 -0.51503 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47211 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38070 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08180 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13585 0.14173 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17156 0.19035 0.19122 Alpha virt. eigenvalues -- 0.19570 0.20028 0.20333 0.20882 0.20981 Alpha virt. eigenvalues -- 0.21278 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16110 -1.10574 -1.04417 -0.96524 -0.96061 1 1 C 1S 0.18590 -0.23422 0.03713 0.40449 -0.16532 2 1PX -0.00691 -0.02725 -0.00485 0.00418 -0.01040 3 1PY 0.04460 -0.05468 -0.02881 0.12969 0.12728 4 1PZ -0.07798 0.07972 -0.02210 0.03183 0.07921 5 2 C 1S 0.23141 -0.27165 0.11080 0.00749 -0.43030 6 1PX -0.03477 -0.05158 -0.04117 0.03771 -0.01639 7 1PY 0.07901 -0.07892 -0.00672 0.02593 0.02840 8 1PZ -0.01061 -0.00228 -0.01359 0.17126 0.01754 9 3 C 1S 0.23148 -0.27154 -0.11097 0.00519 0.43043 10 1PX -0.03477 -0.05164 0.04107 0.03765 0.01594 11 1PY -0.07902 0.07889 -0.00670 -0.02627 0.02823 12 1PZ -0.01075 -0.00217 0.01361 0.17139 -0.01635 13 4 C 1S 0.18593 -0.23416 -0.03721 0.40363 0.16834 14 1PX -0.00680 -0.02742 0.00481 0.00446 0.01024 15 1PY -0.04449 0.05458 -0.02884 -0.13038 0.12643 16 1PZ -0.07805 0.07974 0.02210 0.03212 -0.07880 17 5 H 1S 0.04944 -0.06546 0.01749 0.16314 -0.08256 18 6 H 1S 0.04945 -0.06545 -0.01751 0.16273 0.08378 19 7 C 1S 0.33654 -0.04056 0.18847 -0.31487 -0.17656 20 1PX -0.05551 -0.18213 -0.11515 0.00664 -0.11451 21 1PY 0.06917 0.00210 -0.10429 -0.03638 0.10014 22 1PZ 0.08043 -0.00020 0.06245 0.07139 -0.02929 23 8 H 1S 0.10628 -0.02234 0.07507 -0.16479 -0.08920 24 9 C 1S 0.33661 -0.04045 -0.18834 -0.31589 0.17571 25 1PX -0.05551 -0.18224 0.11500 0.00599 0.11453 26 1PY -0.06924 -0.00211 -0.10420 0.03574 0.10019 27 1PZ 0.08036 -0.00019 -0.06242 0.07130 0.02992 28 10 H 1S 0.10630 -0.02234 -0.07505 -0.16532 0.08861 29 11 H 1S 0.07130 -0.08592 -0.05449 -0.00701 0.20687 30 12 H 1S 0.07128 -0.08597 0.05444 -0.00595 -0.20689 31 13 C 1S 0.15615 -0.28662 -0.03055 -0.07480 0.22638 32 1PX -0.05710 0.06272 0.01677 0.01095 -0.07504 33 1PY -0.02726 0.04732 -0.01888 0.00802 0.13164 34 1PZ 0.02188 -0.03367 -0.00454 0.05652 0.03255 35 14 H 1S 0.05790 -0.10705 -0.01548 -0.06162 0.10868 36 15 H 1S 0.05375 -0.10962 -0.01243 -0.01234 0.10488 37 16 C 1S 0.15614 -0.28666 0.03025 -0.07357 -0.22837 38 1PX -0.05711 0.06277 -0.01674 0.01054 0.07480 39 1PY 0.02720 -0.04722 -0.01894 -0.00880 0.13137 40 1PZ 0.02193 -0.03376 0.00451 0.05667 -0.03202 41 17 H 1S 0.05789 -0.10705 0.01535 -0.06101 -0.10970 42 18 H 1S 0.05376 -0.10964 0.01231 -0.01177 -0.10567 43 19 O 1S 0.35888 0.34546 0.60389 0.01638 0.18672 44 1PX 0.08938 -0.01340 0.08236 -0.16378 -0.08248 45 1PY 0.16008 0.13577 0.07771 0.05795 0.04052 46 1PZ 0.00513 0.02184 0.00318 0.12175 0.03387 47 20 O 1S 0.35907 0.34600 -0.60344 0.01738 -0.18702 48 1PX 0.08950 -0.01323 -0.08235 -0.16428 0.08209 49 1PY -0.16006 -0.13587 0.07750 -0.05834 0.04044 50 1PZ 0.00520 0.02188 -0.00330 0.12192 -0.03341 51 21 C 1S 0.25692 0.27652 0.00008 0.30618 0.00040 52 1PX 0.12948 0.08065 0.00012 -0.03018 0.00002 53 1PY 0.00012 0.00017 -0.25079 0.00033 -0.12143 54 1PZ -0.08812 -0.09081 -0.00006 0.02294 0.00013 55 22 H 1S 0.07031 0.09622 0.00005 0.14504 0.00018 56 23 H 1S 0.09370 0.08470 0.00001 0.14991 0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -0.95218 -0.85741 -0.80246 -0.77612 -0.76452 1 1 C 1S -0.24541 -0.11385 -0.09910 -0.15162 -0.31406 2 1PX 0.03847 -0.02947 -0.02631 0.01263 0.01461 3 1PY -0.07631 -0.04382 0.07192 -0.18166 0.22683 4 1PZ -0.01196 -0.05698 0.00630 -0.19082 0.00036 5 2 C 1S -0.02954 0.08354 -0.05500 0.34743 -0.09715 6 1PX 0.15372 -0.07563 -0.18668 -0.00985 0.11887 7 1PY -0.01443 0.02058 0.00706 -0.12653 0.01025 8 1PZ -0.07410 -0.07178 -0.09442 0.01767 -0.23807 9 3 C 1S -0.02803 0.08336 0.05501 0.34768 0.09645 10 1PX 0.15373 -0.07570 0.18662 -0.01018 -0.11887 11 1PY 0.01476 -0.02060 0.00702 0.12654 0.00960 12 1PZ -0.07411 -0.07180 0.09443 0.01830 0.23809 13 4 C 1S -0.24483 -0.11387 0.09900 -0.15100 0.31434 14 1PX 0.03828 -0.02961 0.02628 0.01234 -0.01463 15 1PY 0.07682 0.04382 0.07194 0.18237 0.22652 16 1PZ -0.01211 -0.05693 -0.00620 -0.19061 0.00029 17 5 H 1S -0.09770 -0.06192 -0.06664 -0.09531 -0.22650 18 6 H 1S -0.09737 -0.06196 0.06661 -0.09487 0.22667 19 7 C 1S -0.20322 0.18227 0.32935 -0.15483 0.06335 20 1PX 0.01929 0.16864 -0.04328 0.08821 -0.00302 21 1PY -0.02327 0.12975 -0.17182 -0.18287 -0.03070 22 1PZ -0.01531 -0.03501 -0.03874 0.16122 -0.07129 23 8 H 1S -0.07501 0.07432 0.20383 -0.11081 0.07569 24 9 C 1S -0.20259 0.18220 -0.32929 -0.15490 -0.06304 25 1PX 0.01977 0.16871 0.04341 0.08816 0.00272 26 1PY 0.02366 -0.12970 -0.17185 0.18271 -0.03121 27 1PZ -0.01517 -0.03498 0.03859 0.16159 0.07101 28 10 H 1S -0.07468 0.07424 -0.20379 -0.11093 -0.07553 29 11 H 1S -0.00773 0.02282 0.03007 0.22992 0.05650 30 12 H 1S -0.00849 0.02296 -0.03003 0.22979 -0.05695 31 13 C 1S 0.40974 -0.14015 0.21845 -0.11696 -0.30427 32 1PX 0.06018 -0.08869 0.02112 -0.13987 -0.04002 33 1PY -0.08141 0.03751 0.11856 0.11888 -0.16079 34 1PZ -0.02960 -0.00902 0.02738 0.08495 0.06043 35 14 H 1S 0.18902 -0.05698 0.10738 -0.08632 -0.20867 36 15 H 1S 0.18786 -0.09839 0.13927 -0.06798 -0.16863 37 16 C 1S 0.40893 -0.13995 -0.21836 -0.11634 0.30454 38 1PX 0.06038 -0.08868 -0.02118 -0.13972 0.04047 39 1PY 0.08196 -0.03768 0.11863 -0.11940 -0.16041 40 1PZ -0.02960 -0.00905 -0.02727 0.08469 -0.06079 41 17 H 1S 0.18864 -0.05689 -0.10735 -0.08592 0.20886 42 18 H 1S 0.18747 -0.09827 -0.13924 -0.06763 0.16877 43 19 O 1S 0.05935 -0.34460 -0.11153 0.14487 0.01146 44 1PX -0.15430 -0.10678 0.28204 -0.02316 0.02072 45 1PY 0.06578 0.14226 -0.06160 -0.10020 -0.00753 46 1PZ 0.08259 0.10662 -0.17247 0.07465 -0.04800 47 20 O 1S 0.05845 -0.34460 0.11144 0.14480 -0.01177 48 1PX -0.15397 -0.10675 -0.28210 -0.02339 -0.02061 49 1PY -0.06575 -0.14240 -0.06184 0.10009 -0.00779 50 1PZ 0.08244 0.10664 0.17231 0.07487 0.04779 51 21 C 1S 0.28374 0.44737 -0.00002 -0.03714 -0.00005 52 1PX -0.03493 -0.10197 -0.00013 0.00626 0.00004 53 1PY -0.00028 -0.00004 0.24424 0.00010 0.02802 54 1PZ -0.01612 0.10599 -0.00002 0.01438 -0.00002 55 22 H 1S 0.14271 0.24076 -0.00001 -0.02205 -0.00005 56 23 H 1S 0.10591 0.24334 -0.00002 -0.01284 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.66412 -0.63924 -0.63777 -0.61713 -0.58688 1 1 C 1S -0.07316 0.19979 0.00234 -0.00712 -0.01673 2 1PX -0.00757 0.00637 -0.10471 0.07530 0.06490 3 1PY 0.09198 -0.13775 -0.10296 -0.18961 0.05574 4 1PZ -0.23333 0.12381 0.13518 -0.01718 -0.17520 5 2 C 1S -0.04102 -0.21671 -0.02350 0.05351 -0.03376 6 1PX -0.03149 0.08870 -0.12682 0.11472 0.03293 7 1PY 0.24814 0.06573 -0.15974 -0.15802 0.06885 8 1PZ 0.05443 0.14645 0.00030 0.17588 0.12170 9 3 C 1S -0.04073 0.21643 -0.02551 0.05366 -0.03359 10 1PX -0.03158 -0.08991 -0.12613 0.11455 0.03296 11 1PY -0.24816 0.06763 0.15900 0.15798 -0.06870 12 1PZ 0.05380 -0.14656 0.00182 0.17604 0.12153 13 4 C 1S -0.07349 -0.19960 0.00418 -0.00742 -0.01692 14 1PX -0.00762 -0.00735 -0.10476 0.07509 0.06486 15 1PY -0.09194 -0.13654 0.10386 0.18956 -0.05551 16 1PZ -0.23366 -0.12227 0.13636 -0.01702 -0.17527 17 5 H 1S -0.18852 0.21638 0.11683 0.05892 -0.12759 18 6 H 1S -0.18890 -0.21495 0.11866 0.05873 -0.12766 19 7 C 1S -0.04146 -0.02173 0.01541 -0.00264 0.04148 20 1PX -0.00681 -0.22825 -0.08747 -0.19234 -0.12288 21 1PY 0.18467 0.01217 -0.09127 0.14616 -0.12214 22 1PZ 0.26363 -0.04826 0.16920 -0.03892 -0.08705 23 8 H 1S -0.22890 0.01094 -0.06569 -0.02583 0.10665 24 9 C 1S -0.04141 0.02197 0.01523 -0.00276 0.04135 25 1PX -0.00650 0.22759 -0.08965 -0.19229 -0.12290 26 1PY -0.18491 0.01333 0.09096 -0.14625 0.12216 27 1PZ 0.26351 0.04962 0.16888 -0.03881 -0.08693 28 10 H 1S -0.22890 -0.01121 -0.06562 -0.02614 0.10652 29 11 H 1S -0.17872 0.14120 0.09345 0.13341 -0.05911 30 12 H 1S -0.17890 -0.14021 0.09481 0.13321 -0.05942 31 13 C 1S 0.01379 -0.15147 0.03492 -0.00494 0.00332 32 1PX -0.02134 -0.15444 0.17224 0.14291 0.13511 33 1PY -0.13482 -0.07037 0.04553 0.10912 -0.06573 34 1PZ 0.07880 0.01469 -0.11341 0.21402 0.29098 35 14 H 1S -0.07996 -0.10834 0.10784 -0.09863 -0.18857 36 15 H 1S -0.01135 -0.16054 0.07758 0.17242 0.16064 37 16 C 1S 0.01395 0.15178 0.03353 -0.00498 0.00340 38 1PX -0.02126 0.15613 0.17083 0.14297 0.13512 39 1PY 0.13464 -0.07083 -0.04463 -0.10926 0.06545 40 1PZ 0.07899 -0.01609 -0.11336 0.21389 0.29109 41 17 H 1S -0.07986 0.10958 0.10689 -0.09860 -0.18851 42 18 H 1S -0.01114 0.16120 0.07604 0.17241 0.16076 43 19 O 1S -0.06743 0.03181 -0.10841 -0.18590 0.02278 44 1PX 0.11218 0.22035 0.30261 0.04223 0.13925 45 1PY 0.13060 -0.06786 -0.00885 0.30335 -0.21984 46 1PZ 0.12735 -0.21929 0.15276 -0.12297 -0.09118 47 20 O 1S -0.06748 -0.03267 -0.10821 -0.18586 0.02283 48 1PX 0.11181 -0.21795 0.30458 0.04269 0.13917 49 1PY -0.13070 -0.06775 0.00956 -0.30328 0.22010 50 1PZ 0.12764 0.22042 0.15108 -0.12303 -0.09094 51 21 C 1S -0.09211 0.00034 0.07598 -0.00851 0.11287 52 1PX 0.25076 0.00057 0.19969 0.09493 -0.24031 53 1PY 0.00033 0.25236 -0.00099 -0.00005 -0.00011 54 1PZ 0.02385 0.00161 0.38566 -0.23272 0.30605 55 22 H 1S -0.20540 -0.00052 -0.14623 -0.03242 0.17314 56 23 H 1S -0.00954 0.00128 0.30996 -0.14894 0.23330 16 17 18 19 20 O O O O O Eigenvalues -- -0.55833 -0.53871 -0.51921 -0.51503 -0.50931 1 1 C 1S -0.12716 -0.02441 0.02783 0.03559 0.00871 2 1PX 0.02354 0.11367 0.06801 -0.03474 -0.08946 3 1PY 0.08192 -0.01309 0.36921 -0.00137 0.19056 4 1PZ -0.15628 0.16385 -0.14626 -0.06786 -0.06223 5 2 C 1S 0.12293 -0.00841 0.01290 -0.01222 -0.01902 6 1PX 0.06398 0.23840 0.15567 -0.17424 -0.17565 7 1PY -0.13019 0.01454 -0.08993 0.27882 -0.06357 8 1PZ 0.09138 -0.11460 -0.02266 -0.02402 -0.03022 9 3 C 1S -0.12302 -0.00837 0.01288 0.01230 -0.01887 10 1PX -0.06375 0.23840 0.15554 0.17482 -0.17488 11 1PY -0.13004 -0.01389 0.08998 0.27887 0.06367 12 1PZ -0.09150 -0.11467 -0.02263 0.02448 -0.02990 13 4 C 1S 0.12716 -0.02464 0.02780 -0.03572 0.00878 14 1PX -0.02334 0.11362 0.06834 0.03503 -0.08907 15 1PY 0.08190 0.01295 -0.36896 -0.00105 -0.19058 16 1PZ 0.15654 0.16403 -0.14663 0.06809 -0.06269 17 5 H 1S -0.19255 0.08030 -0.23617 -0.01903 -0.11262 18 6 H 1S 0.19270 0.08037 -0.23607 0.01929 -0.11283 19 7 C 1S -0.18769 -0.00673 -0.08204 0.07700 0.06393 20 1PX -0.15937 0.06956 -0.16357 0.03927 0.22132 21 1PY 0.06213 0.04977 -0.11929 0.01395 0.03393 22 1PZ 0.23423 -0.19550 -0.10107 0.31370 -0.03564 23 8 H 1S -0.27231 0.10924 0.06346 -0.17712 0.05541 24 9 C 1S 0.18777 -0.00688 -0.08195 -0.07716 0.06375 25 1PX 0.15937 0.06964 -0.16343 -0.03986 0.22117 26 1PY 0.06231 -0.04956 0.11935 0.01401 -0.03380 27 1PZ -0.23419 -0.19532 -0.10089 -0.31348 -0.03657 28 10 H 1S 0.27239 0.10903 0.06343 0.17679 0.05600 29 11 H 1S -0.15407 -0.01979 0.06766 0.21470 0.03785 30 12 H 1S 0.15404 -0.02010 0.06771 -0.21465 0.03769 31 13 C 1S 0.02923 0.01136 -0.02210 -0.06598 -0.06490 32 1PX 0.01325 -0.18091 -0.10544 -0.04436 0.33807 33 1PY 0.00058 0.03220 0.25777 -0.00659 0.22696 34 1PZ -0.10171 0.22627 -0.14005 0.06431 0.07218 35 14 H 1S 0.08817 -0.14960 0.14808 -0.07980 0.00534 36 15 H 1S -0.01393 -0.00088 -0.06237 -0.03600 0.24825 37 16 C 1S -0.02928 0.01141 -0.02211 0.06610 -0.06472 38 1PX -0.01305 -0.18091 -0.10523 0.04333 0.33852 39 1PY 0.00030 -0.03260 -0.25767 -0.00630 -0.22687 40 1PZ 0.10221 0.22635 -0.14029 -0.06465 0.07119 41 17 H 1S -0.08845 -0.14969 0.14799 0.07998 0.00602 42 18 H 1S 0.01426 -0.00078 -0.06236 0.03527 0.24821 43 19 O 1S 0.07304 0.06098 -0.08196 -0.09957 0.06785 44 1PX 0.24647 -0.06679 0.10517 0.25182 -0.20333 45 1PY -0.13314 -0.00531 0.13228 0.17507 -0.04624 46 1PZ -0.10610 0.18427 -0.08277 0.27123 0.18270 47 20 O 1S -0.07315 0.06087 -0.08208 0.09932 0.06815 48 1PX -0.24634 -0.06669 0.10544 -0.25105 -0.20427 49 1PY -0.13345 0.00526 -0.13234 0.17469 0.04654 50 1PZ 0.10595 0.18442 -0.08230 -0.27178 0.18146 51 21 C 1S 0.00002 -0.03612 0.05128 0.00015 -0.06365 52 1PX -0.00013 0.38703 0.12102 -0.00016 0.13315 53 1PY 0.27837 0.00018 0.00016 -0.09580 -0.00013 54 1PZ -0.00004 0.22306 0.05427 0.00022 -0.08562 55 22 H 1S 0.00000 -0.33900 -0.07266 0.00018 -0.11801 56 23 H 1S -0.00001 0.18603 0.08168 0.00020 -0.07860 21 22 23 24 25 O O O O O Eigenvalues -- -0.48821 -0.48548 -0.47211 -0.46957 -0.44221 1 1 C 1S 0.05424 0.03620 -0.04070 0.00539 -0.01023 2 1PX -0.01252 0.06317 0.01968 0.06892 -0.02574 3 1PY -0.22309 0.00959 0.01682 -0.12692 0.00681 4 1PZ -0.27498 -0.22364 -0.05092 -0.02473 -0.05537 5 2 C 1S -0.00777 0.08496 -0.02410 -0.01376 -0.04183 6 1PX -0.04986 0.17826 0.04308 0.15192 -0.20657 7 1PY 0.01485 0.37645 -0.15770 0.09552 -0.01941 8 1PZ 0.33870 0.08594 0.13226 0.07040 0.07768 9 3 C 1S -0.00801 -0.08501 0.02401 -0.01397 0.04183 10 1PX -0.05038 -0.17910 -0.04197 0.15175 0.20656 11 1PY -0.01430 0.37660 -0.15816 -0.09433 -0.01904 12 1PZ 0.33842 -0.08649 -0.13211 0.07119 -0.07770 13 4 C 1S 0.05418 -0.03626 0.04074 0.00501 0.01015 14 1PX -0.01297 -0.06330 -0.01922 0.06880 0.02586 15 1PY 0.22345 0.00833 0.01756 0.12688 0.00661 16 1PZ -0.27409 0.22435 0.05087 -0.02489 0.05546 17 5 H 1S -0.02974 -0.12934 -0.06537 0.04465 -0.04500 18 6 H 1S -0.02940 0.12926 0.06569 0.04423 0.04496 19 7 C 1S -0.03296 0.03741 0.06791 0.04674 0.03818 20 1PX -0.01522 0.01655 -0.16533 -0.03530 0.14531 21 1PY 0.03371 0.01923 0.02128 0.36775 -0.07647 22 1PZ -0.25011 -0.08540 -0.08209 0.04959 -0.01445 23 8 H 1S 0.15712 0.06987 0.08409 -0.13120 0.06393 24 9 C 1S -0.03309 -0.03714 -0.06761 0.04720 -0.03815 25 1PX -0.01508 -0.01600 0.16506 -0.03631 -0.14526 26 1PY -0.03343 0.01969 0.01873 -0.36799 -0.07673 27 1PZ -0.25010 0.08628 0.08269 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0.31827 0.17687 -0.08268 0.24691 36 15 H 1S 0.29145 0.37260 0.25994 -0.04726 0.32997 37 16 C 1S -0.04315 -0.36723 0.22298 0.07407 0.33477 38 1PX 0.13296 -0.16059 0.13480 0.00884 0.19974 39 1PY 0.01035 0.21920 -0.09997 -0.04041 -0.00986 40 1PZ 0.43689 0.03860 -0.00440 -0.03849 -0.03375 41 17 H 1S 0.39616 0.31628 -0.18115 -0.08008 -0.24777 42 18 H 1S -0.29188 0.36895 -0.26475 -0.04361 -0.33033 43 19 O 1S 0.00041 -0.00398 0.00085 0.00402 0.00206 44 1PX 0.00541 -0.01106 0.00007 0.00551 0.01274 45 1PY 0.00016 -0.00404 0.00940 0.00323 -0.00612 46 1PZ -0.00220 0.00581 -0.00373 -0.00355 -0.00221 47 20 O 1S -0.00040 -0.00399 -0.00080 0.00405 -0.00202 48 1PX -0.00536 -0.01107 0.00006 0.00566 -0.01268 49 1PY 0.00017 0.00415 0.00933 -0.00316 -0.00616 50 1PZ 0.00217 0.00587 0.00366 -0.00359 0.00216 51 21 C 1S 0.00002 -0.00631 0.00004 0.00849 0.00004 52 1PX -0.00001 0.00657 -0.00005 -0.00281 -0.00001 53 1PY -0.00440 0.00002 0.00419 0.00007 -0.01170 54 1PZ -0.00002 0.00140 0.00001 0.00820 0.00004 55 22 H 1S -0.00002 0.00745 -0.00005 -0.00433 -0.00002 56 23 H 1S 0.00001 0.00046 -0.00002 -0.01435 -0.00007 56 V Eigenvalues -- 0.23012 1 1 C 1S -0.08428 2 1PX 0.03963 3 1PY 0.26382 4 1PZ -0.40311 5 2 C 1S -0.06919 6 1PX -0.00547 7 1PY -0.13634 8 1PZ -0.03405 9 3 C 1S 0.06931 10 1PX 0.00532 11 1PY -0.13616 12 1PZ 0.03403 13 4 C 1S 0.08379 14 1PX -0.03955 15 1PY 0.26282 16 1PZ 0.40312 17 5 H 1S 0.47288 18 6 H 1S -0.47206 19 7 C 1S 0.00976 20 1PX 0.03264 21 1PY 0.01795 22 1PZ 0.03801 23 8 H 1S 0.02322 24 9 C 1S -0.00981 25 1PX -0.03262 26 1PY 0.01792 27 1PZ -0.03798 28 10 H 1S -0.02314 29 11 H 1S 0.06774 30 12 H 1S -0.06801 31 13 C 1S -0.03931 32 1PX 0.03161 33 1PY 0.01543 34 1PZ -0.02467 35 14 H 1S 0.00155 36 15 H 1S 0.01270 37 16 C 1S 0.03969 38 1PX -0.03154 39 1PY 0.01515 40 1PZ 0.02459 41 17 H 1S -0.00190 42 18 H 1S -0.01301 43 19 O 1S 0.00148 44 1PX 0.00282 45 1PY -0.00134 46 1PZ -0.00936 47 20 O 1S -0.00147 48 1PX -0.00281 49 1PY -0.00134 50 1PZ 0.00934 51 21 C 1S 0.00001 52 1PX 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0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483750 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483665 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773328 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865825 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884073 Mulliken charges: 1 1 C -0.159045 2 C -0.122483 3 C -0.122539 4 C -0.159186 5 H 0.145409 6 H 0.145407 7 C 0.100783 8 H 0.137311 9 C 0.100785 10 H 0.137341 11 H 0.141039 12 H 0.141030 13 C -0.271113 14 H 0.132145 15 H 0.141372 16 C -0.271159 17 H 0.132155 18 H 0.141391 19 O -0.483750 20 O -0.483665 21 C 0.226672 22 H 0.134175 23 H 0.115927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013636 2 C 0.018547 3 C 0.018499 4 C -0.013779 7 C 0.238094 9 C 0.238126 13 C 0.002404 16 C 0.002387 19 O -0.483750 20 O -0.483665 21 C 0.476774 APT charges: 1 1 C -0.180054 2 C -0.121263 3 C -0.121360 4 C -0.180224 5 H 0.162882 6 H 0.162880 7 C 0.267494 8 H 0.093249 9 C 0.267651 10 H 0.093300 11 H 0.125647 12 H 0.125634 13 C -0.278324 14 H 0.128510 15 H 0.137268 16 C -0.278423 17 H 0.128530 18 H 0.137301 19 O -0.648210 20 O -0.648324 21 C 0.472311 22 H 0.108858 23 H 0.044640 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017172 2 C 0.004371 3 C 0.004287 4 C -0.017344 7 C 0.360743 9 C 0.360951 13 C -0.012545 16 C -0.012591 19 O -0.648210 20 O -0.648324 21 C 0.625809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2775 Y= 0.0013 Z= -0.0401 Tot= 2.2778 N-N= 3.880227755934D+02 E-N=-6.996428828411D+02 KE=-3.767631277183D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161098 -1.095872 2 O -1.105735 -1.061111 3 O -1.044166 -0.880895 4 O -0.965243 -0.968740 5 O -0.960610 -0.977956 6 O -0.952183 -0.970701 7 O -0.857405 -0.813733 8 O -0.802457 -0.762402 9 O -0.776121 -0.784127 10 O -0.764520 -0.803388 11 O -0.664122 -0.665809 12 O -0.639241 -0.620159 13 O -0.637765 -0.600830 14 O -0.617133 -0.571911 15 O -0.586881 -0.570432 16 O -0.558333 -0.553534 17 O -0.538715 -0.535940 18 O -0.519206 -0.512650 19 O -0.515034 -0.473559 20 O -0.509308 -0.489368 21 O -0.488210 -0.484681 22 O -0.485480 -0.504050 23 O -0.472114 -0.407711 24 O -0.469567 -0.454731 25 O -0.442214 -0.413242 26 O -0.418450 -0.423951 27 O -0.415927 -0.435078 28 O -0.380701 -0.365274 29 O -0.378944 -0.316838 30 O -0.350352 -0.319483 31 V 0.037011 -0.293508 32 V 0.061612 -0.199041 33 V 0.081798 -0.166986 34 V 0.113641 -0.178179 35 V 0.122850 -0.229307 36 V 0.126004 -0.214216 37 V 0.132969 -0.196154 38 V 0.135854 -0.212084 39 V 0.141730 -0.219142 40 V 0.148347 -0.205014 41 V 0.155004 -0.244261 42 V 0.164993 -0.119961 43 V 0.171560 -0.229287 44 V 0.190350 -0.272775 45 V 0.191218 -0.275388 46 V 0.195695 -0.269791 47 V 0.200281 -0.243836 48 V 0.203328 -0.252147 49 V 0.208817 -0.260447 50 V 0.209812 -0.273676 51 V 0.212785 -0.248367 52 V 0.224444 -0.266564 53 V 0.224943 -0.246002 54 V 0.227040 -0.257696 55 V 0.227430 -0.255439 56 V 0.230120 -0.230058 Total kinetic energy from orbitals=-3.767631277183D+01 Exact polarizability: 67.201 -0.022 75.389 -4.158 0.005 58.126 Approx polarizability: 46.581 -0.022 61.817 -5.056 0.006 43.063 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7789 -3.2017 -1.6966 -0.0031 0.0465 0.2655 Low frequencies --- 101.3921 184.9286 224.2214 Diagonal vibrational polarizability: 11.8169397 6.1733244 12.4052260 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.3920 184.9286 224.2214 Red. masses -- 4.5764 2.5952 1.8994 Frc consts -- 0.0277 0.0523 0.0563 IR Inten -- 0.3355 7.2208 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 2 6 0.07 -0.03 -0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 3 6 -0.07 -0.03 0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 4 6 -0.06 -0.12 0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 5 1 0.11 -0.17 -0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 6 1 -0.11 -0.17 0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 7 6 -0.03 -0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 8 1 -0.18 -0.11 0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 9 6 0.03 -0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 10 1 0.18 -0.11 -0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 11 1 -0.14 -0.04 0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 12 1 0.14 -0.04 -0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 13 6 0.00 0.08 0.11 0.02 0.00 0.06 0.08 -0.01 0.14 14 1 0.09 0.22 0.17 0.09 0.00 0.06 0.35 0.17 0.24 15 1 -0.06 0.00 0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 16 6 0.00 0.08 -0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 17 1 -0.09 0.22 -0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 18 1 0.06 0.00 -0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 19 8 0.03 0.03 0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 20 8 -0.03 0.03 -0.27 0.00 -0.02 -0.03 0.03 -0.02 0.04 21 6 0.00 0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.8818 317.5824 352.5205 Red. masses -- 4.0547 4.6107 2.7529 Frc consts -- 0.1363 0.2740 0.2016 IR Inten -- 13.6901 0.7903 1.9242 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 2 6 -0.03 0.00 0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 3 6 -0.03 0.00 0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 4 6 0.17 0.00 0.11 0.05 0.06 0.03 0.13 0.00 -0.07 5 1 0.36 0.00 0.13 -0.12 0.04 -0.04 0.33 0.00 -0.06 6 1 0.36 0.00 0.13 0.12 0.04 0.04 0.33 0.00 -0.06 7 6 0.00 0.00 0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 8 1 0.13 0.01 0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 9 6 0.00 0.00 0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 10 1 0.13 -0.01 0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 11 1 -0.04 0.00 0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 12 1 -0.04 0.00 0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 13 6 -0.07 0.00 -0.02 0.04 -0.15 0.04 0.09 0.00 0.14 14 1 -0.17 0.00 -0.04 0.12 -0.12 0.07 0.33 0.01 0.18 15 1 -0.02 0.00 -0.11 0.05 -0.26 0.10 -0.04 -0.01 0.36 16 6 -0.07 0.00 -0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 17 1 -0.17 0.00 -0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 18 1 -0.02 0.00 -0.10 -0.05 -0.26 -0.11 -0.04 0.01 0.36 19 8 -0.11 0.03 -0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 20 8 -0.11 -0.03 -0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 21 6 0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 22 1 -0.01 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 23 1 0.43 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 375.9233 457.3065 527.6838 Red. masses -- 3.3037 4.1018 3.5180 Frc consts -- 0.2751 0.5054 0.5772 IR Inten -- 0.3361 3.0905 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 -0.13 -0.12 0.10 2 6 0.08 -0.03 0.04 0.17 0.02 -0.01 0.08 -0.06 0.13 3 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 -0.08 -0.06 -0.13 4 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 0.13 -0.12 -0.10 5 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 -0.02 0.14 6 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 -0.02 -0.14 7 6 0.07 0.06 0.04 -0.01 0.00 0.15 0.11 0.02 0.07 8 1 0.13 0.04 0.04 -0.01 0.03 0.13 0.23 -0.04 0.10 9 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 -0.11 0.02 -0.07 10 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 -0.23 -0.04 -0.10 11 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 -0.13 -0.06 -0.05 12 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 0.13 -0.06 0.05 13 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 0.03 0.00 14 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 0.21 0.08 0.05 15 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 -0.12 0.03 0.20 16 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 0.03 0.00 17 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 -0.21 0.08 -0.05 18 1 0.10 -0.07 -0.04 0.19 -0.01 -0.10 0.12 0.03 -0.20 19 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 0.10 0.09 -0.04 20 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 -0.10 0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 -0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 589.2188 621.6322 689.9214 Red. masses -- 4.2539 6.6810 6.7933 Frc consts -- 0.8702 1.5211 1.9052 IR Inten -- 0.1710 2.2271 0.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.14 -0.02 0.01 0.24 0.00 0.00 0.00 2 6 -0.15 0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 0.01 3 6 0.15 0.01 -0.09 -0.01 -0.36 0.00 -0.01 0.03 0.01 4 6 -0.08 -0.14 -0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 5 1 0.36 -0.06 0.21 0.05 -0.19 0.08 0.08 0.01 0.02 6 1 -0.36 -0.06 -0.21 0.05 0.19 0.08 0.08 -0.01 0.02 7 6 -0.05 0.09 0.04 -0.09 0.05 -0.19 0.13 0.07 -0.10 8 1 0.00 0.11 0.03 -0.09 -0.19 -0.07 -0.06 -0.16 0.00 9 6 0.05 0.09 -0.04 -0.09 -0.05 -0.19 0.13 -0.07 -0.10 10 1 0.00 0.11 -0.03 -0.09 0.19 -0.07 -0.06 0.16 0.00 11 1 0.17 0.01 0.08 -0.04 -0.34 -0.01 -0.08 0.02 0.02 12 1 -0.17 0.01 -0.08 -0.04 0.34 -0.01 -0.08 -0.02 0.02 13 6 0.17 0.13 -0.08 0.13 -0.04 -0.07 -0.03 0.01 0.01 14 1 0.24 0.06 -0.10 0.02 0.06 -0.05 -0.09 -0.03 -0.01 15 1 0.21 0.06 -0.11 0.08 0.09 -0.08 0.01 0.02 -0.06 16 6 -0.17 0.13 0.08 0.13 0.04 -0.07 -0.03 -0.01 0.01 17 1 -0.24 0.06 0.10 0.02 -0.06 -0.05 -0.09 0.03 -0.01 18 1 -0.21 0.06 0.11 0.08 -0.09 -0.08 0.01 -0.02 -0.06 19 8 -0.01 -0.06 0.03 -0.01 -0.01 0.02 0.05 0.37 -0.01 20 8 0.01 -0.06 -0.03 -0.01 0.01 0.02 0.05 -0.36 -0.01 21 6 0.00 -0.07 0.00 -0.02 0.00 0.01 -0.22 0.00 0.20 22 1 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.17 0.00 -0.11 23 1 0.00 -0.04 0.00 -0.02 0.00 0.01 -0.60 0.00 0.26 13 14 15 A A A Frequencies -- 753.8505 787.0933 834.9043 Red. masses -- 5.4729 1.2791 1.4772 Frc consts -- 1.8325 0.4669 0.6067 IR Inten -- 0.6018 21.4373 55.5352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 5 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 6 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 7 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 8 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 9 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.05 10 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 11 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 12 1 -0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 0.01 -0.01 13 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 14 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 15 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 16 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 17 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 18 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 19 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 23 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5847 912.4206 924.7050 Red. masses -- 2.9566 2.4804 3.1971 Frc consts -- 1.3909 1.2167 1.6107 IR Inten -- 31.0376 17.3518 12.8241 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 2 6 -0.03 -0.03 -0.03 -0.07 0.11 -0.07 -0.01 0.26 -0.02 3 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 4 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 5 1 -0.07 -0.12 -0.24 -0.13 -0.10 -0.12 0.01 -0.21 -0.03 6 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 0.00 -0.21 0.03 7 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 8 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 9 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 10 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 11 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 12 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 13 6 0.09 0.01 0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 14 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 15 1 0.25 -0.03 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 16 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 17 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 18 1 -0.25 -0.04 0.22 -0.08 -0.22 -0.03 -0.12 -0.18 0.08 19 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 20 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 21 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 -0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 23 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6785 965.6785 966.1986 Red. masses -- 1.5860 2.2625 1.8371 Frc consts -- 0.8516 1.2431 1.0104 IR Inten -- 5.6041 0.9977 0.4398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 0.02 -0.10 0.01 0.08 2 6 0.00 0.02 0.01 -0.06 -0.07 0.04 -0.03 -0.05 -0.01 3 6 0.00 0.02 -0.01 -0.07 0.08 0.04 0.03 -0.04 0.02 4 6 0.12 0.00 0.07 -0.01 0.00 0.03 0.09 0.01 -0.08 5 1 0.57 -0.10 -0.07 -0.09 0.07 0.07 0.33 0.20 0.25 6 1 -0.57 -0.10 0.07 -0.04 -0.10 0.10 -0.34 0.19 -0.24 7 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 8 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.02 0.00 9 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.00 -0.01 10 1 0.02 -0.06 -0.05 0.04 -0.11 -0.05 0.09 0.00 0.00 11 1 -0.02 0.01 0.01 -0.54 0.06 0.13 -0.02 -0.03 0.01 12 1 0.02 0.01 -0.01 -0.54 -0.05 0.13 -0.04 -0.03 0.00 13 6 -0.03 0.00 -0.07 0.11 0.14 -0.07 -0.03 0.01 0.11 14 1 0.26 -0.03 -0.03 0.10 0.18 -0.03 -0.40 0.12 0.08 15 1 -0.16 -0.01 0.17 0.07 0.10 -0.03 0.12 0.05 -0.16 16 6 0.03 0.00 0.07 0.11 -0.14 -0.05 0.04 -0.01 -0.12 17 1 -0.26 -0.03 0.02 0.05 -0.19 -0.02 0.41 0.10 -0.09 18 1 0.16 -0.01 -0.17 0.09 -0.11 -0.05 -0.11 0.04 0.15 19 8 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.02 0.02 0.01 0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 22 1 0.00 -0.06 0.00 -0.09 0.01 0.22 -0.01 -0.19 0.01 23 1 0.00 0.03 0.00 0.14 -0.01 -0.04 0.01 0.07 0.00 22 23 24 A A A Frequencies -- 988.5520 1000.1230 1034.7865 Red. masses -- 1.8839 1.7087 2.0062 Frc consts -- 1.0847 1.0070 1.2657 IR Inten -- 42.0922 14.3412 3.5403 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 0.00 -0.02 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 4 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 5 1 -0.19 0.06 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 6 1 0.19 0.06 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 7 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 8 1 -0.35 -0.05 -0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 9 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 10 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 11 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 12 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 13 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 14 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 15 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 16 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 17 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 18 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 19 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 20 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 21 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 22 1 0.00 -0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 23 1 0.00 0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7973 1061.9941 1067.8137 Red. masses -- 2.2867 1.6421 1.3014 Frc consts -- 1.4848 1.0912 0.8743 IR Inten -- 2.2165 2.8548 4.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 0.01 0.01 2 6 -0.06 -0.02 -0.04 0.09 0.01 0.00 0.05 -0.01 -0.01 3 6 -0.06 0.02 -0.04 -0.09 0.01 0.00 -0.05 -0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 -0.01 0.01 0.01 -0.01 5 1 -0.04 -0.09 -0.02 0.05 -0.02 -0.01 0.02 0.06 0.05 6 1 -0.04 0.09 -0.02 -0.05 -0.02 0.01 -0.02 0.06 -0.05 7 6 -0.03 -0.09 0.06 0.06 0.02 -0.04 -0.05 0.01 0.00 8 1 -0.28 -0.25 0.12 0.00 0.24 -0.12 -0.25 -0.03 0.01 9 6 -0.03 0.09 0.06 -0.06 0.02 0.04 0.05 0.01 0.00 10 1 -0.28 0.25 0.12 0.00 0.24 0.12 0.25 -0.03 -0.01 11 1 0.03 0.02 0.04 -0.44 0.00 -0.04 -0.28 -0.01 0.06 12 1 0.03 -0.02 0.04 0.44 0.00 0.04 0.28 -0.01 -0.06 13 6 0.03 0.03 -0.03 0.09 -0.02 0.00 0.04 -0.01 -0.01 14 1 0.16 -0.20 -0.10 0.02 -0.18 -0.06 0.04 -0.10 -0.04 15 1 -0.16 0.30 0.06 0.16 -0.07 -0.10 0.04 -0.02 -0.03 16 6 0.03 -0.03 -0.03 -0.09 -0.02 0.00 -0.04 -0.01 0.01 17 1 0.16 0.20 -0.10 -0.02 -0.18 0.06 -0.04 -0.10 0.04 18 1 -0.16 -0.30 0.06 -0.16 -0.07 0.10 -0.04 -0.02 0.03 19 8 0.01 0.10 0.03 -0.06 0.00 0.01 0.03 0.04 0.02 20 8 0.01 -0.10 0.03 0.06 0.00 -0.01 -0.03 0.04 -0.02 21 6 0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 22 1 0.00 0.00 0.12 0.00 -0.19 0.00 0.00 0.42 0.00 23 1 0.35 0.00 -0.18 0.00 0.45 0.00 0.00 -0.68 0.00 28 29 30 A A A Frequencies -- 1081.6915 1086.5832 1108.9284 Red. masses -- 2.9906 1.5275 1.5184 Frc consts -- 2.0616 1.0626 1.1001 IR Inten -- 14.1768 14.3064 40.4467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 3 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 4 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 5 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.13 6 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.13 7 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 8 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.19 9 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 10 1 -0.07 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 11 1 0.29 0.01 -0.23 0.01 -0.02 0.19 0.30 -0.02 0.30 12 1 -0.29 0.01 0.22 0.01 0.02 0.19 0.30 0.02 0.30 13 6 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 14 1 -0.05 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 15 1 0.03 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 16 6 0.00 0.02 -0.01 -0.02 -0.01 -0.02 0.04 0.04 -0.02 17 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 18 1 -0.02 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 19 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 20 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 21 6 0.00 -0.19 0.00 -0.08 0.00 0.09 -0.07 0.00 0.02 22 1 0.00 0.56 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2794 1115.6072 1144.4678 Red. masses -- 1.3573 1.3127 1.1291 Frc consts -- 0.9947 0.9626 0.8714 IR Inten -- 0.6663 0.9091 0.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.05 0.03 -0.04 0.01 0.00 -0.06 -0.01 0.01 0.03 3 6 0.05 -0.02 -0.05 0.00 -0.01 0.05 0.01 0.01 -0.03 4 6 0.00 -0.02 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 1 0.05 -0.36 -0.28 -0.01 0.13 0.10 0.01 -0.17 -0.12 6 1 0.05 0.33 -0.25 0.02 0.20 -0.15 -0.01 -0.17 0.12 7 6 0.00 -0.04 0.00 0.05 -0.01 0.01 -0.03 0.00 0.01 8 1 -0.16 0.26 -0.13 0.02 -0.06 0.02 -0.04 0.19 -0.07 9 6 0.01 0.04 0.01 -0.04 0.00 -0.01 0.04 0.00 -0.01 10 1 -0.15 -0.24 -0.12 -0.05 -0.11 -0.05 0.04 0.19 0.07 11 1 0.00 -0.03 0.35 -0.04 -0.02 0.41 -0.11 0.02 -0.42 12 1 0.00 0.03 0.43 0.04 -0.02 -0.34 0.11 0.02 0.42 13 6 -0.03 0.08 0.04 -0.01 0.00 -0.08 -0.03 0.00 -0.03 14 1 -0.09 0.07 0.03 0.00 0.33 0.07 -0.12 0.32 0.08 15 1 0.06 -0.03 -0.03 0.12 -0.41 0.01 0.10 -0.27 -0.04 16 6 -0.04 -0.08 0.02 0.01 -0.01 0.09 0.03 0.00 0.03 17 1 -0.08 -0.13 0.04 -0.01 0.31 -0.06 0.12 0.32 -0.08 18 1 0.08 0.11 -0.03 -0.11 -0.40 -0.01 -0.10 -0.27 0.04 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.01 -0.01 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 23 1 0.02 -0.01 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 34 35 36 A A A Frequencies -- 1145.3996 1156.0828 1183.9521 Red. masses -- 4.0432 1.7042 1.4841 Frc consts -- 3.1253 1.3420 1.2257 IR Inten -- 155.0658 6.3798 2.3226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.02 0.12 0.02 0.00 0.04 0.03 -0.01 3 6 0.03 0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 4 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 6 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 7 6 -0.18 -0.08 0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 8 1 0.15 -0.36 0.16 -0.09 0.02 0.01 -0.08 0.03 -0.02 9 6 -0.18 0.08 0.05 -0.08 -0.06 0.00 0.02 -0.02 -0.01 10 1 0.15 0.36 0.16 -0.09 -0.03 0.00 -0.08 -0.03 -0.02 11 1 -0.02 0.05 -0.30 -0.19 -0.04 0.25 0.30 0.00 -0.24 12 1 -0.01 -0.05 -0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 13 6 0.00 0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 14 1 -0.04 0.11 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 15 1 0.08 -0.03 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 16 6 0.00 -0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 17 1 -0.03 -0.10 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 18 1 0.07 0.02 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 19 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 20 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 22 1 -0.13 0.00 0.13 0.02 0.00 -0.05 0.01 0.00 0.00 23 1 0.13 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9520 1214.1735 1216.4861 Red. masses -- 1.8927 1.6061 1.6119 Frc consts -- 1.5923 1.3950 1.4054 IR Inten -- 0.7885 9.8131 0.6506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.04 2 6 0.16 -0.01 -0.01 0.02 -0.03 0.06 0.02 0.03 -0.04 3 6 -0.16 -0.01 0.01 0.02 0.03 0.06 -0.02 0.03 0.05 4 6 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 5 1 0.04 0.00 0.01 0.05 -0.24 -0.18 0.00 -0.06 -0.03 6 1 -0.04 0.00 -0.01 0.04 0.24 -0.18 0.00 -0.05 0.02 7 6 -0.02 0.03 -0.02 -0.09 0.05 -0.04 0.06 -0.10 0.08 8 1 -0.32 -0.17 0.06 0.57 0.07 -0.02 -0.10 0.51 -0.21 9 6 0.02 0.03 0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 10 1 0.32 -0.17 -0.06 0.56 -0.09 -0.02 0.12 0.50 0.21 11 1 0.51 0.01 -0.18 0.15 0.03 -0.04 0.31 0.02 0.09 12 1 -0.50 0.01 0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 13 6 0.08 0.00 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 14 1 -0.08 0.11 0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 15 1 0.08 -0.02 -0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 16 6 -0.08 0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 17 1 0.07 0.11 -0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 18 1 -0.08 -0.02 0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 19 8 0.01 -0.03 -0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 20 8 -0.01 -0.03 0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 21 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 23 1 0.00 0.14 0.00 0.05 0.00 -0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2531 1234.3054 1266.0205 Red. masses -- 1.6119 1.8912 1.4282 Frc consts -- 1.4420 1.6976 1.3487 IR Inten -- 3.6583 3.3162 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 0.02 2 6 -0.07 0.00 -0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 3 6 0.07 0.00 0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 4 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 5 1 -0.02 0.03 0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 6 1 0.02 0.03 -0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 7 6 0.08 0.00 0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 8 1 -0.50 -0.05 0.03 -0.42 -0.17 0.10 -0.26 0.04 -0.04 9 6 -0.08 0.01 -0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 10 1 0.51 -0.05 -0.03 -0.42 0.17 0.10 0.26 0.04 0.04 11 1 -0.16 0.01 -0.23 0.21 0.03 0.21 0.00 -0.03 0.39 12 1 0.16 0.00 0.23 0.21 -0.03 0.21 -0.01 -0.02 -0.39 13 6 -0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 14 1 0.12 -0.04 0.00 -0.03 0.06 0.01 -0.02 0.08 0.05 15 1 -0.04 0.05 0.01 -0.15 0.18 0.10 0.07 0.01 -0.12 16 6 0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 17 1 -0.12 -0.04 0.00 -0.03 -0.06 0.01 0.01 0.08 -0.05 18 1 0.04 0.05 -0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 19 8 0.04 -0.03 -0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 20 8 -0.04 -0.03 0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 21 6 0.00 0.02 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 22 1 0.00 0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 23 1 0.00 0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8637 1284.4903 1290.6663 Red. masses -- 1.6490 1.1252 1.1235 Frc consts -- 1.5667 1.0938 1.1027 IR Inten -- 9.3103 19.2315 3.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 2 6 -0.10 0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.02 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 0.02 4 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 5 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 0.01 -0.03 -0.03 6 1 -0.05 -0.10 0.08 0.00 -0.10 0.07 0.01 0.03 -0.03 7 6 0.02 0.07 0.02 -0.01 -0.01 0.01 -0.02 0.01 0.00 8 1 0.10 -0.14 0.10 0.01 0.01 0.00 -0.06 0.00 0.01 9 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 0.10 -0.01 0.01 0.00 -0.06 0.01 0.01 11 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 0.03 0.00 -0.03 12 1 0.43 0.01 0.14 0.01 -0.01 -0.02 0.02 0.00 -0.03 13 6 0.00 0.09 0.02 0.04 0.03 -0.02 0.01 0.01 -0.01 14 1 0.09 -0.17 -0.06 -0.42 -0.16 -0.14 -0.05 -0.09 -0.05 15 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 -0.02 -0.07 0.08 16 6 0.00 -0.09 0.02 -0.04 0.03 0.02 0.01 -0.01 -0.01 17 1 0.09 0.17 -0.06 0.42 -0.16 0.14 -0.05 0.09 -0.05 18 1 0.25 0.30 -0.13 0.18 -0.16 -0.42 -0.02 0.07 0.09 19 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 20 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 -0.05 22 1 0.02 0.00 -0.04 0.00 0.15 0.00 -0.12 0.00 0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 0.10 46 47 48 A A A Frequencies -- 1293.3486 1293.8609 1296.3265 Red. masses -- 1.6102 1.1334 1.6143 Frc consts -- 1.5869 1.1179 1.5983 IR Inten -- 6.4368 22.8483 0.2324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 0.00 0.01 0.01 -0.03 -0.07 2 6 0.02 0.02 0.04 0.00 -0.01 -0.03 -0.01 0.00 0.07 3 6 -0.02 0.02 -0.04 0.00 0.01 -0.03 0.01 0.00 -0.07 4 6 0.00 -0.05 0.08 0.00 0.00 0.01 -0.01 -0.03 0.07 5 1 -0.01 0.26 0.17 -0.01 0.03 0.03 -0.01 0.14 0.08 6 1 0.01 0.26 -0.17 -0.01 -0.03 0.03 0.01 0.14 -0.08 7 6 -0.06 -0.04 0.02 -0.01 0.01 0.01 0.06 0.02 -0.02 8 1 0.07 0.15 -0.07 0.02 -0.05 0.03 -0.29 -0.04 0.01 9 6 0.06 -0.04 -0.02 -0.01 -0.01 0.01 -0.06 0.02 0.02 10 1 -0.07 0.15 0.07 0.03 0.04 0.03 0.29 -0.04 -0.01 11 1 0.14 0.02 0.00 0.00 0.00 0.08 0.04 -0.01 0.04 12 1 -0.14 0.02 0.00 0.00 0.00 0.08 -0.04 -0.01 -0.04 13 6 -0.04 0.03 0.02 -0.04 -0.04 0.02 -0.04 0.07 0.03 14 1 0.08 -0.13 -0.04 0.33 0.28 0.17 -0.05 -0.28 -0.11 15 1 0.12 -0.18 -0.08 0.12 0.26 -0.39 0.13 -0.34 0.05 16 6 0.03 0.04 -0.02 -0.04 0.04 0.02 0.04 0.07 -0.03 17 1 -0.06 -0.15 0.05 0.34 -0.28 0.17 0.05 -0.28 0.11 18 1 -0.12 -0.19 0.06 0.13 -0.25 -0.39 -0.13 -0.34 -0.04 19 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 -0.04 0.02 0.01 0.01 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 -0.11 0.00 0.02 0.00 -0.01 0.00 0.09 0.00 22 1 0.00 0.52 0.00 -0.03 -0.01 0.16 0.00 -0.38 0.00 23 1 0.00 0.47 0.00 -0.17 -0.01 0.03 0.00 -0.34 0.00 49 50 51 A A A Frequencies -- 1312.0651 1332.5034 1746.2034 Red. masses -- 1.7599 1.7871 8.3651 Frc consts -- 1.7850 1.8695 15.0284 IR Inten -- 19.8748 16.7294 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 5 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.02 0.15 -0.29 6 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 7 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 9 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 10 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 11 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 12 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 13 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 14 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 15 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 16 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 17 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 18 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5618 2666.5188 2688.5632 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5444 4.5295 4.6511 IR Inten -- 22.5609 0.1311 66.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 14 1 0.00 0.00 0.00 -0.08 -0.19 0.46 0.07 0.19 -0.46 15 1 0.00 0.00 0.00 0.40 0.18 0.24 -0.39 -0.18 -0.23 16 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 17 1 0.00 0.00 0.00 0.08 -0.19 -0.46 0.08 -0.19 -0.46 18 1 0.00 0.00 0.00 -0.40 0.18 -0.24 -0.39 0.18 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.5641 2702.3085 2705.4174 Red. masses -- 1.0673 1.0626 1.0483 Frc consts -- 4.5693 4.5718 4.5209 IR Inten -- 17.4363 71.4737 39.5521 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 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 8 1 -0.03 0.28 0.64 -0.02 0.26 0.58 -0.01 0.11 0.25 9 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 10 1 0.03 0.28 -0.64 -0.02 -0.26 0.58 -0.01 -0.11 0.25 11 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 12 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 15 1 -0.02 -0.01 -0.01 0.04 0.02 0.03 0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 0.01 18 1 0.02 -0.01 0.01 0.04 -0.02 0.03 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.33 0.00 -0.08 0.77 0.00 0.19 23 1 0.00 0.00 0.00 0.04 0.00 0.21 -0.10 0.00 -0.44 58 59 60 A A A Frequencies -- 2717.4606 2718.9192 2748.0158 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6446 4.6529 4.6804 IR Inten -- 97.6598 1.3823 27.2674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.04 0.00 -0.04 0.08 0.00 0.00 -0.01 11 1 -0.01 0.73 0.03 0.01 -0.66 -0.03 0.00 0.04 0.00 12 1 0.01 0.67 -0.03 0.01 0.72 -0.03 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 14 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 0.17 -0.46 15 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.39 0.17 0.27 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 -0.01 17 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.05 0.17 0.46 18 1 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.39 0.17 -0.26 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6612 2765.9304 2778.5501 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6521 4.8298 4.9337 IR Inten -- 55.9761 93.7848 73.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 6 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 15 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 16 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 18 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.394561543.782351699.99148 X 0.99970 0.00003 -0.02440 Y -0.00004 1.00000 -0.00001 Z 0.02440 0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02690 1.16904 1.06162 Zero-point vibrational energy 485022.2 (Joules/Mol) 115.92308 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.88 266.07 322.60 343.70 456.93 (Kelvin) 507.20 540.87 657.96 759.22 847.75 894.39 992.64 1084.62 1132.45 1201.24 1285.67 1312.77 1330.44 1373.57 1389.39 1390.14 1422.30 1438.95 1488.83 1510.42 1527.97 1536.34 1556.31 1563.35 1595.50 1604.64 1605.11 1646.63 1647.97 1663.34 1703.44 1719.27 1746.92 1750.25 1772.94 1775.89 1821.52 1827.05 1848.09 1856.98 1860.84 1861.57 1865.12 1887.77 1917.17 2512.39 3827.95 3836.52 3868.24 3878.31 3888.01 3892.49 3909.81 3911.91 3953.78 3954.71 3979.55 3997.71 Zero-point correction= 0.184735 (Hartree/Particle) Thermal correction to Energy= 0.193005 Thermal correction to Enthalpy= 0.193949 Thermal correction to Gibbs Free Energy= 0.151865 Sum of electronic and zero-point Energies= 0.070678 Sum of electronic and thermal Energies= 0.078948 Sum of electronic and thermal Enthalpies= 0.079892 Sum of electronic and thermal Free Energies= 0.037808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.112 34.987 88.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.335 29.026 18.369 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140353D-69 -69.852779 -160.841968 Total V=0 0.131622D+16 15.119328 34.813539 Vib (Bot) 0.347926D-83 -83.458513 -192.170327 Vib (Bot) 1 0.202355D+01 0.306115 0.704855 Vib (Bot) 2 0.108423D+01 0.035121 0.080869 Vib (Bot) 3 0.880607D+00 -0.055218 -0.127144 Vib (Bot) 4 0.821246D+00 -0.085527 -0.196933 Vib (Bot) 5 0.592770D+00 -0.227114 -0.522949 Vib (Bot) 6 0.522514D+00 -0.281902 -0.649103 Vib (Bot) 7 0.482330D+00 -0.316655 -0.729126 Vib (Bot) 8 0.372762D+00 -0.428569 -0.986816 Vib (Bot) 9 0.303731D+00 -0.517511 -1.191614 Vib (Bot) 10 0.256226D+00 -0.591377 -1.361697 Vib (V=0) 0.326283D+02 1.513594 3.485180 Vib (V=0) 1 0.258441D+01 0.412361 0.949497 Vib (V=0) 2 0.169397D+01 0.228905 0.527072 Vib (V=0) 3 0.151265D+01 0.179740 0.413866 Vib (V=0) 4 0.146148D+01 0.164793 0.379450 Vib (V=0) 5 0.127548D+01 0.105675 0.243326 Vib (V=0) 6 0.122320D+01 0.087498 0.201472 Vib (V=0) 7 0.119472D+01 0.077268 0.177916 Vib (V=0) 8 0.112366D+01 0.050635 0.116591 Vib (V=0) 9 0.108502D+01 0.035439 0.081602 Vib (V=0) 10 0.106183D+01 0.026055 0.059993 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547210D+06 5.738154 13.212588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002082 -0.000064513 -0.000165550 2 6 -0.000005197 0.000015108 -0.000033802 3 6 -0.000025678 0.000015432 0.000030432 4 6 0.000004876 0.000065590 0.000191131 5 1 0.000004505 0.000011467 0.000045523 6 1 -0.000002502 -0.000014891 -0.000056280 7 6 0.000045097 0.000003041 0.000059449 8 1 -0.000028737 -0.000037401 -0.000000907 9 6 0.000081427 0.000012573 0.000007409 10 1 -0.000041802 0.000007188 -0.000013962 11 1 0.000020597 -0.000011283 0.000011722 12 1 -0.000001009 0.000002095 0.000022630 13 6 -0.000005780 0.000032657 -0.000021983 14 1 -0.000012327 -0.000014331 0.000001992 15 1 -0.000008993 -0.000011541 -0.000004378 16 6 0.000016568 -0.000000309 0.000039784 17 1 -0.000009550 0.000006374 -0.000007745 18 1 0.000001647 0.000010983 -0.000003800 19 8 -0.000015648 0.000006932 -0.000027721 20 8 0.000021740 0.000036257 0.000014125 21 6 -0.000058949 -0.000072789 -0.000110224 22 1 0.000009444 0.000015950 -0.000005808 23 1 0.000008190 -0.000014589 0.000027964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191131 RMS 0.000043220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073122 RMS 0.000016493 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00425 0.00589 0.01009 0.01394 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03241 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04771 0.04967 0.05627 Eigenvalues --- 0.05808 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07176 0.07190 0.07643 0.07918 0.08493 Eigenvalues --- 0.09001 0.09542 0.09740 0.09754 0.10039 Eigenvalues --- 0.14219 0.16119 0.18079 0.22179 0.23160 Eigenvalues --- 0.23588 0.24647 0.25109 0.25214 0.25387 Eigenvalues --- 0.25391 0.25538 0.25610 0.25891 0.26696 Eigenvalues --- 0.27422 0.28020 0.29408 0.30042 0.30075 Eigenvalues --- 0.30578 0.31563 0.33296 0.33944 0.34239 Eigenvalues --- 0.42128 0.46288 0.64219 Angle between quadratic step and forces= 57.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033929 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 -0.00001 0.00000 -0.00005 -0.00005 2.86175 R2 2.53474 0.00003 0.00000 0.00008 0.00008 2.53482 R3 2.03750 -0.00001 0.00000 -0.00003 -0.00003 2.03747 R4 2.93540 -0.00001 0.00000 -0.00011 -0.00011 2.93529 R5 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R6 2.93736 0.00003 0.00000 0.00016 0.00016 2.93752 R7 2.86180 -0.00001 0.00000 -0.00004 -0.00004 2.86175 R8 2.93505 0.00006 0.00000 0.00025 0.00025 2.93529 R9 2.09226 -0.00002 0.00000 -0.00007 -0.00007 2.09219 R10 2.93766 -0.00003 0.00000 -0.00014 -0.00014 2.93752 R11 2.03750 -0.00001 0.00000 -0.00003 -0.00003 2.03747 R12 2.09025 -0.00002 0.00000 -0.00009 -0.00009 2.09015 R13 2.94556 0.00002 0.00000 -0.00002 -0.00002 2.94554 R14 2.72874 0.00007 0.00000 0.00019 0.00019 2.72893 R15 2.09026 -0.00002 0.00000 -0.00011 -0.00011 2.09015 R16 2.72882 0.00004 0.00000 0.00011 0.00011 2.72893 R17 2.08397 -0.00002 0.00000 -0.00009 -0.00009 2.08388 R18 2.08709 0.00000 0.00000 0.00002 0.00002 2.08711 R19 2.92255 0.00000 0.00000 0.00000 0.00000 2.92255 R20 2.08391 -0.00001 0.00000 -0.00003 -0.00003 2.08388 R21 2.08718 -0.00001 0.00000 -0.00006 -0.00006 2.08711 R22 2.72116 0.00001 0.00000 -0.00004 -0.00004 2.72112 R23 2.72088 0.00007 0.00000 0.00024 0.00024 2.72112 R24 2.07529 0.00001 0.00000 -0.00003 -0.00003 2.07526 R25 2.07684 0.00001 0.00000 0.00002 0.00002 2.07685 A1 2.00107 0.00000 0.00000 0.00001 0.00001 2.00108 A2 2.07698 0.00001 0.00000 0.00008 0.00008 2.07706 A3 2.20514 -0.00001 0.00000 -0.00009 -0.00009 2.20505 A4 1.90138 0.00001 0.00000 -0.00001 -0.00001 1.90137 A5 1.95866 -0.00001 0.00000 -0.00006 -0.00006 1.95860 A6 1.87213 -0.00001 0.00000 0.00017 0.00017 1.87230 A7 1.92700 0.00000 0.00000 0.00024 0.00024 1.92724 A8 1.85047 0.00000 0.00000 -0.00007 -0.00007 1.85041 A9 1.94996 0.00000 0.00000 -0.00028 -0.00028 1.94969 A10 1.90134 0.00001 0.00000 0.00004 0.00004 1.90137 A11 1.95844 0.00000 0.00000 0.00016 0.00016 1.95860 A12 1.87244 0.00000 0.00000 -0.00014 -0.00014 1.87230 A13 1.92728 0.00001 0.00000 -0.00004 -0.00004 1.92724 A14 1.85029 0.00000 0.00000 0.00012 0.00012 1.85041 A15 1.94982 -0.00001 0.00000 -0.00013 -0.00013 1.94969 A16 2.00113 0.00000 0.00000 -0.00005 -0.00005 2.00108 A17 2.20515 -0.00001 0.00000 -0.00011 -0.00011 2.20505 A18 2.07690 0.00001 0.00000 0.00016 0.00015 2.07706 A19 1.95566 -0.00001 0.00000 -0.00011 -0.00011 1.95555 A20 1.91436 0.00000 0.00000 -0.00013 -0.00013 1.91422 A21 1.94897 0.00002 0.00000 0.00019 0.00019 1.94916 A22 1.99364 0.00002 0.00000 0.00048 0.00048 1.99413 A23 1.81375 -0.00001 0.00000 -0.00038 -0.00038 1.81336 A24 1.83188 -0.00001 0.00000 -0.00005 -0.00005 1.83183 A25 1.91412 0.00000 0.00000 0.00010 0.00010 1.91422 A26 1.95563 -0.00001 0.00000 -0.00008 -0.00008 1.95555 A27 1.94932 0.00002 0.00000 -0.00016 -0.00016 1.94916 A28 1.99373 0.00002 0.00000 0.00040 0.00040 1.99413 A29 1.83186 -0.00001 0.00000 -0.00003 -0.00003 1.83183 A30 1.81363 -0.00001 0.00000 -0.00026 -0.00026 1.81336 A31 1.92591 0.00000 0.00000 0.00012 0.00012 1.92603 A32 1.90664 -0.00001 0.00000 -0.00009 -0.00009 1.90655 A33 1.91816 0.00001 0.00000 -0.00005 -0.00005 1.91811 A34 1.85311 0.00001 0.00000 0.00012 0.00012 1.85323 A35 1.93431 -0.00001 0.00000 0.00002 0.00002 1.93433 A36 1.92466 0.00000 0.00000 -0.00011 -0.00011 1.92455 A37 1.91809 0.00000 0.00000 0.00002 0.00002 1.91811 A38 1.92615 0.00000 0.00000 -0.00012 -0.00012 1.92603 A39 1.90648 0.00001 0.00000 0.00007 0.00007 1.90655 A40 1.93440 0.00000 0.00000 -0.00007 -0.00007 1.93433 A41 1.92457 -0.00001 0.00000 -0.00002 -0.00002 1.92455 A42 1.85311 0.00000 0.00000 0.00012 0.00012 1.85323 A43 1.90000 0.00003 0.00000 0.00015 0.00015 1.90015 A44 1.89993 0.00004 0.00000 0.00022 0.00022 1.90015 A45 1.85497 -0.00004 0.00000 -0.00019 -0.00019 1.85478 A46 1.87250 0.00002 0.00000 0.00015 0.00015 1.87265 A47 1.91557 -0.00002 0.00000 -0.00021 -0.00021 1.91536 A48 1.87280 0.00000 0.00000 -0.00015 -0.00015 1.87265 A49 1.91544 0.00001 0.00000 -0.00008 -0.00008 1.91536 A50 2.02462 0.00002 0.00000 0.00043 0.00043 2.02505 D1 -0.98857 -0.00003 0.00000 -0.00082 -0.00082 -0.98939 D2 -3.12799 -0.00003 0.00000 -0.00108 -0.00108 -3.12907 D3 1.00718 -0.00002 0.00000 -0.00081 -0.00081 1.00636 D4 2.15136 0.00001 0.00000 0.00073 0.00073 2.15208 D5 0.01194 0.00000 0.00000 0.00046 0.00046 0.01240 D6 -2.13608 0.00001 0.00000 0.00073 0.00073 -2.13535 D7 -0.00104 0.00002 0.00000 0.00104 0.00104 0.00000 D8 -3.14075 -0.00001 0.00000 -0.00097 -0.00097 3.14146 D9 -3.14083 -0.00001 0.00000 -0.00064 -0.00064 -3.14146 D10 0.00265 -0.00005 0.00000 -0.00265 -0.00265 0.00000 D11 -3.11127 0.00001 0.00000 0.00030 0.00030 -3.11097 D12 0.93856 0.00000 0.00000 -0.00015 -0.00015 0.93841 D13 -1.08463 0.00000 0.00000 -0.00013 -0.00012 -1.08476 D14 -0.95291 0.00001 0.00000 0.00038 0.00038 -0.95253 D15 3.09692 0.00000 0.00000 -0.00007 -0.00007 3.09684 D16 1.07372 0.00000 0.00000 -0.00005 -0.00005 1.07368 D17 1.16212 0.00002 0.00000 0.00014 0.00014 1.16226 D18 -1.07123 0.00000 0.00000 -0.00031 -0.00031 -1.07155 D19 -3.09443 0.00000 0.00000 -0.00028 -0.00028 -3.09471 D20 -0.95573 0.00000 0.00000 0.00016 0.00016 -0.95556 D21 -3.09429 0.00000 0.00000 0.00031 0.00031 -3.09398 D22 1.15783 -0.00001 0.00000 0.00019 0.00019 1.15802 D23 1.07392 0.00001 0.00000 0.00020 0.00020 1.07412 D24 -1.06465 0.00001 0.00000 0.00034 0.00034 -1.06430 D25 -3.09570 0.00000 0.00000 0.00023 0.00023 -3.09548 D26 -3.10910 0.00001 0.00000 0.00029 0.00029 -3.10880 D27 1.03552 0.00001 0.00000 0.00044 0.00044 1.03596 D28 -0.99554 0.00000 0.00000 0.00032 0.00032 -0.99521 D29 0.99016 -0.00003 0.00000 -0.00077 -0.00077 0.98939 D30 -2.15316 0.00001 0.00000 0.00108 0.00108 -2.15208 D31 3.12976 -0.00002 0.00000 -0.00069 -0.00069 3.12907 D32 -0.01356 0.00002 0.00000 0.00116 0.00116 -0.01240 D33 -1.00552 -0.00003 0.00000 -0.00085 -0.00085 -1.00636 D34 2.13434 0.00001 0.00000 0.00100 0.00100 2.13535 D35 -0.93820 0.00001 0.00000 -0.00021 -0.00021 -0.93841 D36 3.11173 -0.00001 0.00000 -0.00076 -0.00076 3.11097 D37 1.08503 0.00000 0.00000 -0.00027 -0.00027 1.08476 D38 -3.09644 0.00000 0.00000 -0.00041 -0.00041 -3.09684 D39 0.95349 -0.00002 0.00000 -0.00096 -0.00096 0.95253 D40 -1.07321 -0.00001 0.00000 -0.00047 -0.00047 -1.07368 D41 1.07184 0.00000 0.00000 -0.00030 -0.00030 1.07155 D42 -1.16141 -0.00001 0.00000 -0.00085 -0.00085 -1.16226 D43 3.09508 0.00000 0.00000 -0.00036 -0.00036 3.09471 D44 3.09371 0.00000 0.00000 0.00028 0.00028 3.09398 D45 -1.15846 0.00001 0.00000 0.00044 0.00044 -1.15802 D46 0.95536 0.00000 0.00000 0.00021 0.00021 0.95556 D47 1.06406 0.00000 0.00000 0.00025 0.00025 1.06430 D48 3.09507 0.00000 0.00000 0.00041 0.00041 3.09548 D49 -1.07430 0.00000 0.00000 0.00018 0.00018 -1.07412 D50 -1.03626 0.00000 0.00000 0.00030 0.00030 -1.03596 D51 0.99476 0.00000 0.00000 0.00046 0.00046 0.99521 D52 3.10858 0.00000 0.00000 0.00023 0.00023 3.10880 D53 -0.00046 0.00000 0.00000 0.00046 0.00046 0.00000 D54 2.21146 0.00000 0.00000 0.00075 0.00075 2.21221 D55 -2.09685 -0.00001 0.00000 0.00061 0.00061 -2.09623 D56 -2.21255 0.00001 0.00000 0.00034 0.00034 -2.21221 D57 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D58 1.97425 -0.00001 0.00000 0.00049 0.00049 1.97474 D59 2.09564 0.00002 0.00000 0.00059 0.00059 2.09623 D60 -1.97563 0.00002 0.00000 0.00088 0.00088 -1.97475 D61 -0.00075 0.00001 0.00000 0.00075 0.00075 0.00000 D62 1.81374 0.00000 0.00000 -0.00062 -0.00062 1.81312 D63 -2.35803 -0.00001 0.00000 -0.00088 -0.00088 -2.35891 D64 -0.25921 0.00000 0.00000 -0.00054 -0.00054 -0.25975 D65 -1.81237 -0.00001 0.00000 -0.00074 -0.00074 -1.81311 D66 0.26047 -0.00001 0.00000 -0.00072 -0.00072 0.25975 D67 2.35932 0.00000 0.00000 -0.00040 -0.00040 2.35891 D68 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 D69 2.13371 0.00000 0.00000 -0.00020 -0.00020 2.13351 D70 -2.10264 0.00000 0.00000 -0.00011 -0.00011 -2.10274 D71 -2.13335 0.00000 0.00000 -0.00015 -0.00015 -2.13351 D72 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D73 2.04718 0.00000 0.00000 -0.00024 -0.00024 2.04694 D74 2.10298 0.00000 0.00000 -0.00024 -0.00024 2.10274 D75 -2.04652 0.00000 0.00000 -0.00042 -0.00042 -2.04694 D76 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D77 0.42638 -0.00002 0.00000 0.00004 0.00004 0.42642 D78 2.42558 -0.00002 0.00000 -0.00015 -0.00015 2.42543 D79 -1.64380 0.00001 0.00000 0.00035 0.00035 -1.64345 D80 -0.42688 0.00002 0.00000 0.00046 0.00046 -0.42642 D81 -2.42588 0.00001 0.00000 0.00045 0.00045 -2.42543 D82 1.64338 -0.00003 0.00000 0.00007 0.00007 1.64345 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 17:58:18 2018.