Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7416. 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\Exo Oxone PreOpt TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.01865 0.66975 -0.66954 C 0.79745 1.29571 -0.0284 C 0.79744 -1.29571 -0.02837 C 2.01864 -0.66977 -0.66953 H 2.8239 1.27574 -1.07655 H 2.8239 -1.27577 -1.07652 C -0.99317 0.87887 -1.20582 H -0.96723 1.28709 -2.22087 C -0.99317 -0.67575 -1.20581 H -0.96722 -1.08399 -2.22085 H 0.82159 -2.38929 -0.05093 H 0.8216 2.38929 -0.05098 C 0.70153 -0.77729 1.43353 H -0.20757 -1.17682 1.89468 H 1.54836 -1.16838 2.00617 C 0.70154 0.77732 1.43352 H -0.20756 1.17686 1.89466 H 1.54836 1.16841 2.00615 O -2.25045 -1.04337 -0.63697 O -2.25044 1.2465 -0.63697 C -2.85517 0.10157 -0.07289 H -2.73449 0.10157 1.02324 H -3.92369 0.10157 -0.32114 Add virtual bond connecting atoms C7 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.22D+00. The following ModRedundant input section has been read: B 2 7 F B 3 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 estimate D2E/DX2 ! ! R2 R(1,4) 1.3395 estimate D2E/DX2 ! ! R3 R(1,5) 1.0869 estimate D2E/DX2 ! ! R4 R(2,7) 2.1832 Frozen ! ! R5 R(2,12) 1.0941 estimate D2E/DX2 ! ! R6 R(2,16) 1.5541 estimate D2E/DX2 ! ! R7 R(3,4) 1.5147 estimate D2E/DX2 ! ! R8 R(3,9) 2.2309 Frozen ! ! R9 R(3,11) 1.0941 estimate D2E/DX2 ! ! R10 R(3,13) 1.5541 estimate D2E/DX2 ! ! R11 R(4,6) 1.0869 estimate D2E/DX2 ! ! R12 R(7,8) 1.0944 estimate D2E/DX2 ! ! R13 R(7,9) 1.5546 estimate D2E/DX2 ! ! R14 R(7,20) 1.4281 estimate D2E/DX2 ! ! R15 R(9,10) 1.0944 estimate D2E/DX2 ! ! R16 R(9,19) 1.4281 estimate D2E/DX2 ! ! R17 R(13,14) 1.0949 estimate D2E/DX2 ! ! R18 R(13,15) 1.0945 estimate D2E/DX2 ! ! R19 R(13,16) 1.5546 estimate D2E/DX2 ! ! R20 R(16,17) 1.0949 estimate D2E/DX2 ! ! R21 R(16,18) 1.0945 estimate D2E/DX2 ! ! R22 R(19,21) 1.4124 estimate D2E/DX2 ! ! R23 R(20,21) 1.4124 estimate D2E/DX2 ! ! R24 R(21,22) 1.1027 estimate D2E/DX2 ! ! R25 R(21,23) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.4098 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.6975 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.8866 estimate D2E/DX2 ! ! A4 A(1,2,7) 110.7368 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.7395 estimate D2E/DX2 ! ! A6 A(1,2,16) 108.065 estimate D2E/DX2 ! ! A7 A(7,2,12) 101.4095 estimate D2E/DX2 ! ! A8 A(7,2,16) 113.1426 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.7443 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.9913 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.7394 estimate D2E/DX2 ! ! A12 A(4,3,13) 108.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 106.5351 estimate D2E/DX2 ! ! A14 A(9,3,13) 110.7471 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.7442 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.4097 estimate D2E/DX2 ! ! A17 A(1,4,6) 123.8866 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.6976 estimate D2E/DX2 ! ! A19 A(2,7,8) 114.1771 estimate D2E/DX2 ! ! A20 A(2,7,9) 101.007 estimate D2E/DX2 ! ! A21 A(2,7,20) 117.2647 estimate D2E/DX2 ! ! A22 A(8,7,9) 111.9023 estimate D2E/DX2 ! ! A23 A(8,7,20) 107.1154 estimate D2E/DX2 ! ! A24 A(9,7,20) 104.9169 estimate D2E/DX2 ! ! A25 A(3,9,7) 106.1347 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.5203 estimate D2E/DX2 ! ! A27 A(3,9,19) 115.1426 estimate D2E/DX2 ! ! A28 A(7,9,10) 111.9023 estimate D2E/DX2 ! ! A29 A(7,9,19) 104.9168 estimate D2E/DX2 ! ! A30 A(10,9,19) 107.1153 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.0098 estimate D2E/DX2 ! ! A32 A(3,13,15) 108.9787 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.4864 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.9576 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.4024 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.9353 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.4864 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.0097 estimate D2E/DX2 ! ! A39 A(2,16,18) 108.9788 estimate D2E/DX2 ! ! A40 A(13,16,17) 111.4023 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.9353 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.9577 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.1086 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.1086 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.3198 estimate D2E/DX2 ! ! A46 A(19,21,22) 110.496 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.0668 estimate D2E/DX2 ! ! A48 A(20,21,22) 110.4959 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.0671 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.362 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -66.6707 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.5027 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.7682 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 114.1942 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 1.3622 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.3669 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0002 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.1123 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.1134 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0012 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -61.845 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 58.4117 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 171.6938 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 58.0265 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.2832 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -68.4347 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 176.6607 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -63.0826 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 50.1995 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7942 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.889 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.7063 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 68.1922 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -53.9027 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -170.3073 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.7332 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.172 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -57.2327 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 62.0796 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -118.7866 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.503 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -1.3633 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.7679 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.3658 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -56.8887 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 65.2178 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.4702 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.2449 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -56.1384 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 66.1736 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 61.2539 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -176.6397 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -54.3276 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.889 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.7065 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.794 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 58.7914 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 175.1959 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -63.3036 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.172 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.2325 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.733 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0002 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -121.8627 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 122.3295 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 121.8634 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0005 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -115.8074 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -122.3287 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 115.8084 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0006 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -99.6358 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 130.513 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.438 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 104.8384 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.439 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -130.514 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0001 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.6506 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.3136 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.6505 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 119.0358 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.3138 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -119.0357 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 19.1042 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -102.0623 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 137.6936 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -19.1038 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 102.0628 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -137.693 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018646 0.669751 -0.669544 2 6 0 0.797446 1.295713 -0.028396 3 6 0 0.797439 -1.295714 -0.028372 4 6 0 2.018642 -0.669771 -0.669534 5 1 0 2.823901 1.275737 -1.076555 6 1 0 2.823901 -1.275767 -1.076518 7 6 0 -0.993167 0.878873 -1.205816 8 1 0 -0.967227 1.287093 -2.220867 9 6 0 -0.993169 -0.675755 -1.205806 10 1 0 -0.967222 -1.083989 -2.220850 11 1 0 0.821588 -2.389287 -0.050930 12 1 0 0.821599 2.389285 -0.050975 13 6 0 0.701529 -0.777292 1.433529 14 1 0 -0.207566 -1.176820 1.894682 15 1 0 1.548355 -1.168379 2.006173 16 6 0 0.701535 0.777318 1.433515 17 1 0 -0.207558 1.176859 1.894661 18 1 0 1.548364 1.168409 2.006151 19 8 0 -2.250451 -1.043366 -0.636970 20 8 0 -2.250443 1.246496 -0.636972 21 6 0 -2.855167 0.101568 -0.072886 22 1 0 -2.734493 0.101570 1.023238 23 1 0 -3.923692 0.101569 -0.321137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401147 1.514672 0.000000 5 H 1.086882 2.281569 3.437673 2.144553 0.000000 6 H 2.144552 3.437672 2.281569 1.086880 2.551504 7 C 3.066323 2.183201 3.053108 3.428832 3.839820 8 H 3.420986 2.814440 3.819944 3.892475 3.960079 9 C 3.342004 2.911920 2.230913 3.059187 4.288945 10 H 3.794411 3.685632 2.822377 3.390212 4.609808 11 H 3.342655 3.685148 1.094072 2.184570 4.300415 12 H 2.184570 1.094072 3.685148 3.342656 2.510183 13 C 2.872568 2.538459 1.554064 2.483792 3.875553 14 H 3.865372 3.289635 2.173087 3.433410 4.902354 15 H 3.280146 3.282542 2.172432 2.762098 4.135690 16 C 2.483789 1.554064 2.538459 2.872569 3.324652 17 H 3.433408 2.173087 3.289634 3.865373 4.245897 18 H 2.762095 2.172433 3.282541 3.280146 3.337902 19 O 4.600110 3.889900 3.118285 4.285532 5.596474 20 O 4.307994 3.108442 4.015322 4.679554 5.093432 21 C 4.942963 3.843116 3.910998 4.970409 5.885391 22 H 5.077467 3.873823 3.941171 5.104188 6.056694 23 H 5.979598 4.878608 4.932260 6.002306 6.890525 6 7 8 9 10 6 H 0.000000 7 C 4.385111 0.000000 8 H 4.717037 1.094370 0.000000 9 C 3.866103 1.554628 2.209931 0.000000 10 H 3.964705 2.209931 2.371082 1.094369 0.000000 11 H 2.510182 3.912540 4.628634 2.750140 3.100354 12 H 4.300414 2.628379 3.020456 3.744527 4.468990 13 C 3.324647 3.546973 4.516751 3.138216 4.029054 14 H 4.245894 3.802122 4.856510 3.237478 4.186084 15 H 3.337894 4.579022 5.497759 4.125388 4.919651 16 C 3.875547 3.138215 4.049585 3.456798 4.427595 17 H 4.902349 3.212310 4.186504 3.696249 4.756674 18 H 4.135679 4.106086 4.920362 4.491881 5.410083 19 O 5.098652 2.366295 3.096196 1.428100 2.038873 20 O 5.683659 1.428101 2.038876 2.366296 3.096205 21 C 5.929261 2.314039 3.095741 2.314039 3.095744 22 H 6.099326 2.933445 3.879808 2.933442 3.879807 23 H 6.928034 3.158296 3.708790 3.158297 3.708797 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194666 3.499340 0.000000 14 H 2.512895 4.190688 1.094869 0.000000 15 H 2.500096 4.173369 1.094525 1.759477 0.000000 16 C 3.499339 2.194667 1.554610 2.204041 2.197903 17 H 4.190688 2.512895 2.204039 2.353679 2.931861 18 H 4.173366 2.500099 2.197903 2.931862 2.336788 19 O 3.404757 4.643702 3.615514 3.255833 4.629552 20 O 4.795804 3.329684 4.134831 4.056486 5.220029 21 C 4.441100 4.330443 3.961283 3.537709 5.032520 22 H 4.472574 4.362724 3.570291 2.962947 4.574026 23 H 5.366102 5.274885 5.024332 4.511510 6.080496 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759478 0.000000 19 O 4.039309 3.938523 5.129233 0.000000 20 O 3.636099 3.253827 4.628512 2.289862 0.000000 21 C 3.921225 3.469484 4.985140 1.412355 1.412354 22 H 3.525797 2.881149 4.521850 2.073998 2.073995 23 H 4.992811 4.458212 6.041342 2.051917 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.122392 0.795714 -0.832768 2 6 0 1.017007 1.289435 0.077502 3 6 0 1.121605 -1.287041 -0.180037 4 6 0 2.176458 -0.536080 -0.965894 5 1 0 2.813081 1.481597 -1.316323 6 1 0 2.916076 -1.055187 -1.569882 7 6 0 -0.942572 0.877585 -0.792439 8 1 0 -1.121804 1.376601 -1.749781 9 6 0 -0.879821 -0.668073 -0.946944 10 1 0 -1.026089 -0.980800 -1.985429 11 1 0 1.185273 -2.370868 -0.315165 12 1 0 0.992393 2.380134 0.159734 13 6 0 1.277595 -0.909161 1.319293 14 1 0 0.486659 -1.400682 1.895111 15 1 0 2.231004 -1.300642 1.687718 16 6 0 1.214848 0.636479 1.473791 17 1 0 0.391659 0.939417 2.129022 18 1 0 2.136687 1.022664 1.919950 19 8 0 -1.993937 -1.157752 -0.199662 20 8 0 -2.086358 1.118897 0.027925 21 6 0 -2.529279 -0.105385 0.575372 22 1 0 -2.207542 -0.197362 1.626122 23 1 0 -3.624420 -0.144865 0.525560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9139839 0.8807593 0.8422058 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.010739177300 1.503680638700 -1.573703875198 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 1.921863931701 2.436678078642 0.146457511666 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 2.119525367878 -2.432155369640 -0.340220065827 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 4.112909843367 -1.013044147631 -1.825274346581 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 5.315952081968 2.799812879231 -2.487489629463 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 5.510585858630 -1.994013832870 -2.966647182439 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 -1.781203539250 1.658396201732 -1.497492484516 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 -2.119902048670 2.601399553219 -3.306607161600 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 -1.662621543911 -1.262474128621 -1.789465057608 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 -1.939028033945 -1.853442478686 -3.751916368064 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 2.239840762029 -4.480291370138 -0.595574989121 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 1.875350751790 4.497800999989 0.301854098170 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 2.414304269829 -1.718066153452 2.493101832395 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 0.919652335445 -2.646905405620 3.581240575159 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 4.215987200520 -2.457857430718 3.189325727093 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 2.295729667355 1.202771478469 2.785062262295 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 0.740128485933 1.775241602442 4.023269297220 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 4.037753249069 1.932554684624 3.628179774458 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 -3.767995381604 -2.187834538001 -0.377307232112 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 -3.942644810401 2.114408480892 0.052770451626 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 -4.779645066733 -0.199149077889 1.087295998790 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 -4.171649735038 -0.372960034899 3.072925617341 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 -6.849162016910 -0.273755831558 0.993163832633 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 369.6589204502 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) = 0.836978909129E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.15841 -1.07046 -1.05844 -0.95449 -0.94966 Alpha occ. eigenvalues -- -0.91459 -0.84673 -0.79064 -0.76419 -0.75841 Alpha occ. eigenvalues -- -0.64807 -0.62979 -0.61695 -0.61599 -0.57529 Alpha occ. eigenvalues -- -0.56155 -0.54292 -0.51464 -0.50224 -0.49467 Alpha occ. eigenvalues -- -0.48653 -0.47922 -0.45682 -0.44571 -0.44357 Alpha occ. eigenvalues -- -0.41860 -0.40989 -0.38752 -0.31898 -0.31497 Alpha virt. eigenvalues -- -0.00059 0.00488 0.05756 0.07297 0.08948 Alpha virt. eigenvalues -- 0.12540 0.13998 0.14011 0.14418 0.15819 Alpha virt. eigenvalues -- 0.15868 0.17037 0.17510 0.18889 0.19146 Alpha virt. eigenvalues -- 0.20046 0.20229 0.21021 0.21168 0.21212 Alpha virt. eigenvalues -- 0.22263 0.22444 0.22529 0.23224 0.23423 Alpha virt. eigenvalues -- 0.23535 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15841 -1.07046 -1.05844 -0.95449 -0.94966 1 1 C 1S 0.00672 0.38039 -0.00308 -0.20393 0.37534 2 1PX -0.00416 -0.05847 0.00122 -0.00094 0.03228 3 1PY -0.00237 -0.10628 -0.00018 0.06068 -0.12391 4 1PZ 0.00253 0.06732 -0.00089 0.03456 -0.05271 5 2 C 1S 0.01823 0.32640 -0.01168 -0.01913 -0.01485 6 1PX -0.01073 0.08784 0.00720 -0.00344 0.08036 7 1PY -0.00705 -0.09293 -0.00121 0.00015 -0.00584 8 1PZ 0.00131 0.02462 -0.00091 0.10945 -0.13424 9 3 C 1S 0.01594 0.32328 0.00766 -0.00303 -0.00041 10 1PX -0.00929 0.08069 -0.00815 -0.00383 0.07832 11 1PY 0.00611 0.09323 -0.00197 -0.02469 0.03643 12 1PZ 0.00268 0.04330 0.00007 0.10584 -0.12962 13 4 C 1S 0.00651 0.37966 -0.00155 -0.19766 0.38127 14 1PX -0.00404 -0.06576 -0.00054 0.00198 0.02002 15 1PY 0.00170 0.08648 -0.00146 -0.07132 0.12925 16 1PZ 0.00284 0.08632 -0.00013 0.02310 -0.02569 17 5 H 1S 0.00122 0.11626 -0.00111 -0.08357 0.15581 18 6 H 1S 0.00115 0.11597 -0.00038 -0.08050 0.15882 19 7 C 1S 0.23150 0.04653 -0.13510 -0.34149 -0.21028 20 1PX -0.13776 0.04126 0.12486 0.04567 0.03473 21 1PY -0.07279 -0.01066 -0.06026 0.04917 0.02682 22 1PZ 0.08393 0.00267 -0.08723 0.04418 0.01227 23 8 H 1S 0.06924 0.01739 -0.04792 -0.16877 -0.09821 24 9 C 1S 0.23037 0.04871 0.13502 -0.33836 -0.20677 25 1PX -0.14182 0.03888 -0.12018 0.05115 0.03854 26 1PY 0.04402 0.01116 -0.08577 -0.05448 -0.02750 27 1PZ 0.09500 0.00571 0.07275 0.03382 0.00673 28 10 H 1S 0.06880 0.01855 0.04783 -0.16717 -0.09616 29 11 H 1S 0.00557 0.10953 0.00514 0.00283 -0.00928 30 12 H 1S 0.00692 0.11100 -0.00725 -0.00636 -0.01732 31 13 C 1S 0.01720 0.36167 0.00252 0.24717 -0.30579 32 1PX -0.00501 0.01152 -0.00199 -0.00390 0.02146 33 1PY 0.00346 0.06783 -0.00294 0.03780 -0.04972 34 1PZ -0.00350 -0.07228 -0.00140 0.03930 -0.05198 35 14 H 1S 0.01056 0.13147 0.00326 0.11774 -0.15052 36 15 H 1S 0.00521 0.15176 0.00069 0.11164 -0.13102 37 16 C 1S 0.01817 0.36305 -0.00669 0.24046 -0.31352 38 1PX -0.00528 0.01617 0.00182 -0.00017 0.01739 39 1PY -0.00250 -0.05030 -0.00270 -0.04936 0.05590 40 1PZ -0.00443 -0.08462 0.00168 0.03346 -0.03888 41 17 H 1S 0.01156 0.13213 -0.00473 0.11488 -0.15413 42 18 H 1S 0.00550 0.15234 -0.00258 0.10835 -0.13480 43 19 O 1S 0.49778 -0.03073 0.63298 -0.01351 -0.00380 44 1PX 0.04409 0.01360 0.04658 -0.18682 -0.13127 45 1PY 0.22023 -0.00872 0.09275 0.04602 0.03711 46 1PZ 0.02100 -0.00583 0.00661 0.19528 0.12779 47 20 O 1S 0.50100 -0.03836 -0.63022 -0.01131 -0.00206 48 1PX 0.06241 0.01185 -0.05442 -0.18267 -0.12842 49 1PY -0.21623 0.01166 0.08633 -0.09939 -0.07272 50 1PZ -0.02265 -0.00359 0.01162 0.18182 0.11794 51 21 C 1S 0.38483 -0.02869 0.00186 0.39913 0.27547 52 1PX 0.13413 0.00057 0.01207 -0.05953 -0.04459 53 1PY 0.02156 -0.00276 -0.29024 -0.00642 -0.00338 54 1PZ -0.15457 0.01081 -0.02955 0.05023 0.02450 55 22 H 1S 0.12205 -0.00423 0.00060 0.18953 0.12046 56 23 H 1S 0.11446 -0.01255 0.00070 0.20147 0.14116 6 7 8 9 10 O O O O O Eigenvalues -- -0.91459 -0.84673 -0.79064 -0.76419 -0.75841 1 1 C 1S 0.20864 0.05981 0.00555 -0.14265 0.30828 2 1PX -0.06404 0.04154 0.00806 -0.20344 -0.01446 3 1PY 0.14908 -0.02179 -0.00197 0.16583 0.21815 4 1PZ 0.07540 -0.00945 0.00676 0.16143 0.00604 5 2 C 1S 0.43418 -0.04390 -0.01181 0.39931 0.09764 6 1PX 0.07331 0.05109 0.04935 0.00754 0.10584 7 1PY 0.04616 0.00307 -0.01341 0.10985 0.03902 8 1PZ 0.05204 0.02812 0.04866 -0.01338 -0.22647 9 3 C 1S -0.43259 -0.05645 -0.00390 0.39786 -0.10946 10 1PX -0.07806 0.03990 -0.04969 0.01254 -0.10674 11 1PY 0.04812 -0.00290 0.00489 -0.10377 -0.01131 12 1PZ -0.04474 0.01941 -0.04854 -0.03006 0.22948 13 4 C 1S -0.20867 0.05072 -0.00264 -0.14892 -0.30438 14 1PX 0.05065 0.03987 -0.00501 -0.18827 0.00193 15 1PY 0.16506 0.03346 0.00724 -0.20573 0.22150 16 1PZ -0.04446 -0.00682 -0.00951 0.12453 0.03398 17 5 H 1S 0.10777 0.03591 0.00257 -0.11731 0.21875 18 6 H 1S -0.10770 0.03064 -0.00177 -0.12181 -0.21571 19 7 C 1S 0.04956 -0.32300 -0.36970 -0.05436 -0.03287 20 1PX 0.03434 -0.10920 0.09247 0.06321 0.02770 21 1PY 0.02659 0.17554 -0.19832 0.04979 -0.01474 22 1PZ 0.01008 0.14799 0.01127 0.06038 -0.00849 23 8 H 1S 0.02392 -0.17261 -0.23811 -0.04569 -0.01707 24 9 C 1S -0.05265 -0.31958 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0.00227 55 22 H 1S -0.00318 56 23 H 1S -0.00083 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12387 2 1PX 0.03373 1.01251 3 1PY 0.06305 0.02251 1.02580 4 1PZ -0.01414 -0.01155 -0.01446 1.02287 5 2 C 1S 0.24218 -0.36794 0.14799 0.23624 1.15790 6 1PX 0.32141 -0.18985 0.20294 0.42909 -0.05602 7 1PY -0.16729 0.22483 -0.01464 -0.12999 0.03411 8 1PZ -0.30024 0.44110 -0.18347 -0.12260 -0.01132 9 3 C 1S -0.00005 -0.00140 0.00386 -0.00668 -0.04645 10 1PX -0.00426 0.01582 0.01920 -0.00435 0.02657 11 1PY -0.00465 -0.02011 0.00981 0.00347 -0.02755 12 1PZ -0.00297 -0.01194 -0.00895 -0.00908 0.00638 13 4 C 1S 0.31166 0.03162 -0.50265 -0.04874 0.00012 14 1PX -0.00839 0.40666 -0.01488 0.38737 -0.00289 15 1PY 0.50313 0.02149 -0.60737 -0.12274 -0.00283 16 1PZ 0.05323 0.38709 -0.09392 0.62871 -0.00937 17 5 H 1S 0.58375 0.48308 0.51254 -0.35026 -0.02588 18 6 H 1S -0.01232 -0.00581 0.02216 -0.00168 0.04234 19 7 C 1S -0.01081 0.02637 -0.00348 -0.01353 0.11522 20 1PX -0.01217 0.02600 -0.00327 -0.02845 0.24129 21 1PY 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1S 1.19929 20 1PX 0.85652 21 1PY 0.99182 22 1PZ 0.92239 23 8 H 1S 0.85458 24 9 C 1S 1.20411 25 1PX 0.86153 26 1PY 0.95040 27 1PZ 0.94735 28 10 H 1S 0.85931 29 11 H 1S 0.88393 30 12 H 1S 0.88541 31 13 C 1S 1.09371 32 1PX 1.14116 33 1PY 1.00929 34 1PZ 1.02809 35 14 H 1S 0.86004 36 15 H 1S 0.86229 37 16 C 1S 1.09367 38 1PX 1.14101 39 1PY 1.00100 40 1PZ 1.03471 41 17 H 1S 0.86038 42 18 H 1S 0.86164 43 19 O 1S 1.84687 44 1PX 1.49445 45 1PY 1.45314 46 1PZ 1.64230 47 20 O 1S 1.84708 48 1PX 1.48885 49 1PY 1.40568 50 1PZ 1.69472 51 21 C 1S 1.10726 52 1PX 1.02570 53 1PY 0.69889 54 1PZ 0.96665 55 22 H 1S 0.88970 56 23 H 1S 0.86890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.185045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.044822 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.049068 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852828 0.000000 6 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.272261 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860039 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862288 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.270395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860376 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861643 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 6.436763 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.436331 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.798490 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.889702 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868898 Mulliken charges: 1 1 C -0.185045 2 C -0.044822 3 C -0.049068 4 C -0.180820 5 H 0.147172 6 H 0.146407 7 C 0.029970 8 H 0.145420 9 C 0.036618 10 H 0.140691 11 H 0.116074 12 H 0.114591 13 C -0.272261 14 H 0.139961 15 H 0.137712 16 C -0.270395 17 H 0.139624 18 H 0.138357 19 O -0.436763 20 O -0.436331 21 C 0.201510 22 H 0.110298 23 H 0.131102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037874 2 C 0.069769 3 C 0.067006 4 C -0.034413 7 C 0.175390 9 C 0.177309 13 C 0.005412 16 C 0.007585 19 O -0.436763 20 O -0.436331 21 C 0.442910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6975 Y= 0.0158 Z= 0.2696 Tot= 1.7189 N-N= 3.696589204502D+02 E-N=-6.638512590405D+02 KE=-3.703930148270D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158406 -0.996674 2 O -1.070465 -1.111092 3 O -1.058437 -0.861274 4 O -0.954491 -0.940171 5 O -0.949660 -0.962258 6 O -0.914594 -0.958740 7 O -0.846729 -0.799636 8 O -0.790642 -0.706041 9 O -0.764193 -0.790512 10 O -0.758406 -0.796622 11 O -0.648070 -0.590543 12 O -0.629791 -0.635739 13 O -0.616951 -0.555536 14 O -0.615993 -0.667224 15 O -0.575293 -0.596775 16 O -0.561547 -0.528930 17 O -0.542921 -0.469639 18 O -0.514638 -0.523537 19 O -0.502237 -0.487638 20 O -0.494670 -0.371474 21 O -0.486529 -0.486239 22 O -0.479221 -0.495083 23 O -0.456816 -0.450559 24 O -0.445706 -0.376357 25 O -0.443569 -0.439567 26 O -0.418605 -0.439750 27 O -0.409886 -0.416256 28 O -0.387524 -0.379385 29 O -0.318981 -0.335927 30 O -0.314971 -0.350473 31 V -0.000589 -0.310996 32 V 0.004876 -0.316768 33 V 0.057557 -0.254459 34 V 0.072970 -0.205236 35 V 0.089478 -0.150546 36 V 0.125397 -0.122680 37 V 0.139981 -0.219110 38 V 0.140106 -0.222138 39 V 0.144182 -0.214031 40 V 0.158189 -0.230301 41 V 0.158680 -0.202201 42 V 0.170367 -0.084663 43 V 0.175098 -0.225588 44 V 0.188891 -0.247226 45 V 0.191457 -0.257396 46 V 0.200459 -0.268702 47 V 0.202294 -0.263634 48 V 0.210211 -0.236456 49 V 0.211683 -0.258599 50 V 0.212123 -0.257940 51 V 0.222632 -0.246195 52 V 0.224439 -0.255032 53 V 0.225288 -0.233895 54 V 0.232245 -0.222033 55 V 0.234230 -0.263470 56 V 0.235348 -0.268374 Total kinetic energy from orbitals=-3.703930148270D+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 -0.032428545 0.012435799 0.000667968 2 6 -0.009112824 0.003541389 -0.015119750 3 6 -0.004602044 0.009540096 -0.012751262 4 6 -0.032194656 -0.013081365 0.001817998 5 1 -0.006450694 0.001961229 0.001203925 6 1 -0.006321673 -0.001883710 0.001050935 7 6 0.042597316 -0.042199493 0.032148048 8 1 0.012028562 0.011639789 0.012732921 9 6 0.034570494 0.028558775 0.026708951 10 1 0.011602450 -0.011575418 0.012251163 11 1 -0.012956776 0.004241089 -0.008158681 12 1 -0.009821458 -0.002950650 -0.006191217 13 6 -0.015081746 0.009832573 -0.029553161 14 1 -0.003930610 0.000207135 0.002294062 15 1 0.003565212 -0.001420264 0.001493693 16 6 -0.015896516 -0.010365699 -0.029812104 17 1 -0.003904113 -0.000211480 0.002391026 18 1 0.003597736 0.001470673 0.001270747 19 8 0.029125041 -0.018213851 -0.008262116 20 8 0.029846912 0.018739398 -0.007742119 21 6 -0.017528656 -0.000287519 0.026603652 22 1 0.005194845 -0.000032194 0.001286146 23 1 -0.001898257 0.000053697 -0.006330823 ------------------------------------------------------------------- Cartesian Forces: Max 0.042597316 RMS 0.016096396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085820848 RMS 0.012411707 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 --- 0.00368 0.00595 0.01162 0.01572 0.01674 Eigenvalues --- 0.01910 0.01954 0.02991 0.03112 0.03550 Eigenvalues --- 0.04279 0.04432 0.04561 0.04861 0.04917 Eigenvalues --- 0.05291 0.05525 0.05797 0.06124 0.06685 Eigenvalues --- 0.07426 0.07488 0.07670 0.07760 0.07764 Eigenvalues --- 0.08172 0.09271 0.09995 0.10092 0.10549 Eigenvalues --- 0.11909 0.12255 0.12501 0.15993 0.15998 Eigenvalues --- 0.16788 0.19107 0.20226 0.24470 0.24854 Eigenvalues --- 0.25545 0.27300 0.28057 0.30224 0.33380 Eigenvalues --- 0.34018 0.34256 0.34256 0.34295 0.34295 Eigenvalues --- 0.34313 0.34313 0.34346 0.34346 0.35175 Eigenvalues --- 0.35176 0.38002 0.38825 0.41621 0.42881 Eigenvalues --- 0.517571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.77599247D-02 EMin= 3.68332318D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.06192417 RMS(Int)= 0.00190590 Iteration 2 RMS(Cart)= 0.00217576 RMS(Int)= 0.00115227 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00115227 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115227 Iteration 1 RMS(Cart)= 0.00007649 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001979 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.03331 0.00000 -0.07396 -0.07341 2.78890 R2 2.53133 0.01242 0.00000 0.02055 0.02129 2.55262 R3 2.05391 -0.00414 0.00000 -0.00857 -0.00857 2.04533 R4 4.12565 -0.08582 0.00000 0.00000 0.00000 4.12565 R5 2.06750 -0.00304 0.00000 -0.00643 -0.00643 2.06106 R6 2.93676 -0.02284 0.00000 -0.05899 -0.05858 2.87817 R7 2.86231 -0.03297 0.00000 -0.07421 -0.07412 2.78819 R8 4.21582 -0.08409 0.00000 0.00000 0.00000 4.21581 R9 2.06750 -0.00436 0.00000 -0.00922 -0.00922 2.05827 R10 2.93676 -0.02194 0.00000 -0.05824 -0.05819 2.87857 R11 2.05391 -0.00403 0.00000 -0.00835 -0.00835 2.04556 R12 2.06806 -0.00718 0.00000 -0.01522 -0.01522 2.05284 R13 2.93782 -0.02198 0.00000 -0.07707 -0.07820 2.85962 R14 2.69872 -0.01598 0.00000 -0.03181 -0.03183 2.66689 R15 2.06806 -0.00677 0.00000 -0.01434 -0.01434 2.05371 R16 2.69872 -0.01642 0.00000 -0.03184 -0.03168 2.66703 R17 2.06900 0.00415 0.00000 0.00881 0.00881 2.07782 R18 2.06835 0.00405 0.00000 0.00858 0.00858 2.07693 R19 2.93779 -0.00572 0.00000 -0.01723 -0.01659 2.92120 R20 2.06900 0.00417 0.00000 0.00885 0.00885 2.07785 R21 2.06835 0.00397 0.00000 0.00842 0.00842 2.07677 R22 2.66896 0.01463 0.00000 0.03310 0.03293 2.70190 R23 2.66896 0.01500 0.00000 0.03366 0.03343 2.70239 R24 2.08389 0.00185 0.00000 0.00401 0.00401 2.08790 R25 2.07300 0.00328 0.00000 0.00701 0.00701 2.08001 A1 1.99683 0.00030 0.00000 0.02137 0.02125 2.01808 A2 2.12402 -0.00540 0.00000 -0.03161 -0.03155 2.09248 A3 2.16223 0.00509 0.00000 0.01023 0.01029 2.17252 A4 1.93272 -0.01035 0.00000 -0.06613 -0.06475 1.86797 A5 1.96768 0.00225 0.00000 0.04211 0.03930 2.00697 A6 1.88609 0.01310 0.00000 0.05338 0.04773 1.93382 A7 1.76993 0.00214 0.00000 -0.01205 -0.01107 1.75886 A8 1.97471 -0.01289 0.00000 -0.06343 -0.06213 1.91258 A9 1.93285 0.00446 0.00000 0.04078 0.03825 1.97111 A10 1.88480 -0.00901 0.00000 -0.05735 -0.05583 1.82898 A11 1.96767 0.00287 0.00000 0.04458 0.04128 2.00896 A12 1.88609 0.01198 0.00000 0.05160 0.04666 1.93275 A13 1.85939 -0.00052 0.00000 -0.03291 -0.03204 1.82734 A14 1.93290 -0.01188 0.00000 -0.05555 -0.05413 1.87877 A15 1.93285 0.00543 0.00000 0.04334 0.04024 1.97309 A16 1.99683 0.00084 0.00000 0.02174 0.02119 2.01802 A17 2.16223 0.00464 0.00000 0.00935 0.00962 2.17185 A18 2.12402 -0.00548 0.00000 -0.03109 -0.03081 2.09321 A19 1.99277 -0.00761 0.00000 -0.05861 -0.05978 1.93299 A20 1.76290 0.00839 0.00000 0.02956 0.02974 1.79264 A21 2.04666 -0.01428 0.00000 -0.06258 -0.06336 1.98330 A22 1.95306 0.00332 0.00000 0.05319 0.05352 2.00659 A23 1.86952 0.00574 0.00000 0.03000 0.02530 1.89482 A24 1.83114 0.00631 0.00000 0.02147 0.02215 1.85330 A25 1.85240 0.00389 0.00000 0.00717 0.00634 1.85874 A26 1.94640 -0.00657 0.00000 -0.05378 -0.05355 1.89285 A27 2.00962 -0.01445 0.00000 -0.05787 -0.05782 1.95180 A28 1.95306 0.00476 0.00000 0.05793 0.05773 2.01079 A29 1.83114 0.00893 0.00000 0.02439 0.02442 1.85557 A30 1.86951 0.00458 0.00000 0.02999 0.02567 1.89519 A31 1.90258 0.00037 0.00000 0.00142 0.00168 1.90426 A32 1.90204 -0.00097 0.00000 -0.00971 -0.00956 1.89248 A33 1.91090 0.00193 0.00000 0.02328 0.02275 1.93365 A34 1.86676 0.00071 0.00000 0.00252 0.00238 1.86914 A35 1.94434 -0.00085 0.00000 -0.00853 -0.00809 1.93625 A36 1.93619 -0.00122 0.00000 -0.00960 -0.00982 1.92637 A37 1.91090 0.00119 0.00000 0.02296 0.02280 1.93370 A38 1.90258 0.00111 0.00000 0.00288 0.00282 1.90540 A39 1.90204 -0.00132 0.00000 -0.01150 -0.01127 1.89077 A40 1.94434 -0.00081 0.00000 -0.00905 -0.00862 1.93572 A41 1.93619 -0.00078 0.00000 -0.00855 -0.00898 1.92721 A42 1.86676 0.00060 0.00000 0.00264 0.00256 1.86933 A43 1.90430 -0.00377 0.00000 -0.01492 -0.01486 1.88944 A44 1.90430 -0.00238 0.00000 -0.01346 -0.01380 1.89050 A45 1.89054 -0.00934 0.00000 -0.01790 -0.01802 1.87251 A46 1.92852 0.00103 0.00000 -0.00267 -0.00315 1.92537 A47 1.90358 0.00101 0.00000 -0.00430 -0.00405 1.89952 A48 1.92852 0.00077 0.00000 -0.00274 -0.00321 1.92531 A49 1.90358 0.00124 0.00000 -0.00441 -0.00417 1.89941 A50 1.90873 0.00519 0.00000 0.03144 0.03142 1.94015 D1 -1.16362 0.00222 0.00000 0.00201 0.00162 -1.16201 D2 -3.13291 0.00462 0.00000 0.03276 0.03348 -3.09943 D3 1.00824 -0.01179 0.00000 -0.08440 -0.08588 0.92237 D4 1.99306 0.00278 0.00000 0.00225 0.00205 1.99511 D5 0.02378 0.00518 0.00000 0.03300 0.03391 0.05768 D6 -2.11825 -0.01122 0.00000 -0.08417 -0.08545 -2.20370 D7 0.00000 0.00054 0.00000 0.00150 0.00127 0.00127 D8 -3.12610 0.00085 0.00000 0.00149 0.00159 -3.12451 D9 3.12612 -0.00014 0.00000 0.00085 0.00041 3.12653 D10 0.00002 0.00017 0.00000 0.00084 0.00073 0.00076 D11 -1.07940 -0.00528 0.00000 -0.06386 -0.06138 -1.14078 D12 1.01948 0.00030 0.00000 -0.00988 -0.00923 1.01025 D13 2.99662 0.00712 0.00000 0.00794 0.00757 3.00419 D14 1.01275 -0.00616 0.00000 -0.05143 -0.04981 0.96295 D15 3.11163 -0.00058 0.00000 0.00254 0.00234 3.11397 D16 -1.19441 0.00624 0.00000 0.02037 0.01914 -1.17527 D17 3.08331 -0.00558 0.00000 -0.03980 -0.03891 3.04440 D18 -1.10100 0.00000 0.00000 0.01417 0.01325 -1.08775 D19 0.87615 0.00682 0.00000 0.03199 0.03004 0.90619 D20 -0.95634 0.01021 0.00000 0.07811 0.07996 -0.87638 D21 -3.08730 0.00976 0.00000 0.07301 0.07422 -3.01308 D22 1.16425 0.00916 0.00000 0.07464 0.07585 1.24009 D23 1.19018 -0.00214 0.00000 -0.00999 -0.00920 1.18098 D24 -0.94078 -0.00258 0.00000 -0.01509 -0.01494 -0.95571 D25 -2.97242 -0.00318 0.00000 -0.01346 -0.01330 -2.98573 D26 -3.11948 -0.00435 0.00000 -0.03706 -0.03721 3.12649 D27 1.03275 -0.00480 0.00000 -0.04216 -0.04295 0.98980 D28 -0.99890 -0.00539 0.00000 -0.04053 -0.04132 -1.04022 D29 1.08349 -0.00090 0.00000 0.01249 0.01278 1.09628 D30 -2.07322 -0.00111 0.00000 0.01289 0.01285 -2.06037 D31 3.13292 -0.00564 0.00000 -0.03876 -0.03950 3.09342 D32 -0.02379 -0.00584 0.00000 -0.03837 -0.03943 -0.06323 D33 -1.00824 0.01161 0.00000 0.08201 0.08343 -0.92481 D34 2.11823 0.01141 0.00000 0.08241 0.08349 2.20173 D35 -0.99290 -0.00117 0.00000 -0.00074 -0.00051 -0.99341 D36 1.13827 0.00332 0.00000 0.04324 0.04214 1.18040 D37 -3.01017 -0.00685 0.00000 -0.00394 -0.00326 -3.01344 D38 -3.11096 0.00064 0.00000 -0.00379 -0.00354 -3.11450 D39 -0.97980 0.00512 0.00000 0.04019 0.03911 -0.94069 D40 1.15495 -0.00505 0.00000 -0.00699 -0.00629 1.14866 D41 1.06908 0.00113 0.00000 -0.00450 -0.00430 1.06479 D42 -3.08294 0.00561 0.00000 0.03948 0.03835 -3.04459 D43 -0.94820 -0.00456 0.00000 -0.00770 -0.00705 -0.95524 D44 3.08730 -0.00946 0.00000 -0.07012 -0.07129 3.01600 D45 -1.16425 -0.00895 0.00000 -0.07171 -0.07283 -1.23707 D46 0.95634 -0.00986 0.00000 -0.07514 -0.07690 0.87944 D47 1.02610 0.00104 0.00000 0.00006 0.00001 1.02611 D48 3.05775 0.00155 0.00000 -0.00153 -0.00152 3.05622 D49 -1.10486 0.00064 0.00000 -0.00496 -0.00560 -1.11045 D50 -1.03275 0.00575 0.00000 0.04860 0.04941 -0.98334 D51 0.99889 0.00626 0.00000 0.04701 0.04787 1.04677 D52 3.11948 0.00535 0.00000 0.04358 0.04380 -3.11991 D53 0.00000 -0.00006 0.00000 0.00044 0.00038 0.00039 D54 -2.12691 0.00267 0.00000 0.02763 0.02794 -2.09897 D55 2.13505 -0.01023 0.00000 -0.05032 -0.05087 2.08418 D56 2.12692 -0.00246 0.00000 -0.02564 -0.02554 2.10138 D57 0.00001 0.00026 0.00000 0.00155 0.00201 0.00202 D58 -2.02122 -0.01264 0.00000 -0.07640 -0.07679 -2.09801 D59 -2.13504 0.00959 0.00000 0.04832 0.04862 -2.08642 D60 2.02124 0.01231 0.00000 0.07551 0.07618 2.09741 D61 0.00001 -0.00058 0.00000 -0.00244 -0.00263 -0.00262 D62 -1.73897 -0.00581 0.00000 -0.01587 -0.01510 -1.75407 D63 2.27788 0.01138 0.00000 0.09027 0.09211 2.36999 D64 0.19963 0.00168 0.00000 0.00410 0.00377 0.20340 D65 1.82978 0.00233 0.00000 -0.00586 -0.00692 1.82285 D66 -0.19965 -0.00065 0.00000 -0.00001 0.00054 -0.19911 D67 -2.27790 -0.01277 0.00000 -0.09308 -0.09446 -2.37236 D68 0.00000 -0.00051 0.00000 -0.00185 -0.00164 -0.00164 D69 2.10575 0.00114 0.00000 0.01121 0.01155 2.11730 D70 -2.09987 0.00085 0.00000 0.00295 0.00338 -2.09649 D71 -2.10575 -0.00172 0.00000 -0.01363 -0.01371 -2.11946 D72 0.00000 -0.00006 0.00000 -0.00057 -0.00052 -0.00052 D73 2.07757 -0.00035 0.00000 -0.00882 -0.00869 2.06888 D74 2.09987 -0.00124 0.00000 -0.00487 -0.00511 2.09476 D75 -2.07757 0.00042 0.00000 0.00818 0.00808 -2.06949 D76 0.00000 0.00012 0.00000 -0.00007 -0.00009 -0.00009 D77 0.33343 -0.00131 0.00000 -0.00392 -0.00477 0.32866 D78 -1.78132 0.00307 0.00000 0.01249 0.01225 -1.76907 D79 2.40321 -0.00461 0.00000 -0.02192 -0.02206 2.38115 D80 -0.33342 0.00059 0.00000 0.00186 0.00274 -0.33068 D81 1.78133 -0.00362 0.00000 -0.01451 -0.01424 1.76709 D82 -2.40320 0.00404 0.00000 0.01979 0.01995 -2.38324 Item Value Threshold Converged? Maximum Force 0.032495 0.000450 NO RMS Force 0.007865 0.000300 NO Maximum Displacement 0.283989 0.001800 NO RMS Displacement 0.062188 0.001200 NO Predicted change in Energy=-2.858317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970456 0.678637 -0.680844 2 6 0 0.818374 1.318536 -0.016546 3 6 0 0.813480 -1.308632 -0.019381 4 6 0 1.968237 -0.672148 -0.681473 5 1 0 2.751845 1.290231 -1.113110 6 1 0 2.748383 -1.285377 -1.113964 7 6 0 -0.948767 0.850341 -1.210019 8 1 0 -0.883874 1.311883 -2.191269 9 6 0 -0.955790 -0.662881 -1.215066 10 1 0 -0.893286 -1.122796 -2.197745 11 1 0 0.796174 -2.396699 -0.065742 12 1 0 0.809538 2.408380 -0.057996 13 6 0 0.637350 -0.769035 1.394186 14 1 0 -0.299598 -1.161425 1.815058 15 1 0 1.457201 -1.153013 2.017362 16 6 0 0.638883 0.776797 1.395552 17 1 0 -0.297713 1.169760 1.816723 18 1 0 1.459121 1.158881 2.019237 19 8 0 -2.169240 -1.055768 -0.610879 20 8 0 -2.160872 1.247359 -0.606011 21 6 0 -2.762851 0.096535 -0.007470 22 1 0 -2.584212 0.093574 1.082857 23 1 0 -3.840047 0.100962 -0.233636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475824 0.000000 3 C 2.392773 2.627174 0.000000 4 C 1.350787 2.393144 1.475446 0.000000 5 H 1.082345 2.222963 3.421635 2.156683 0.000000 6 H 2.156413 3.421933 2.223174 1.082463 2.575611 7 C 2.971762 2.183202 3.030560 3.332603 3.727925 8 H 3.290834 2.761722 3.803315 3.788192 3.792275 9 C 3.263124 2.917210 2.230913 2.972329 4.191849 10 H 3.707718 3.694254 2.773599 3.269630 4.504011 11 H 3.348877 3.715627 1.089192 2.174151 4.302915 12 H 2.174323 1.090668 3.717215 3.349770 2.477111 13 C 2.859838 2.526042 1.523272 2.467591 3.872751 14 H 3.842980 3.279457 2.150762 3.408098 4.888362 15 H 3.301315 3.263960 2.141709 2.788565 4.176768 16 C 2.468632 1.523063 2.526169 2.860185 3.319881 17 H 3.409345 2.151432 3.278483 3.842934 4.230631 18 H 2.789719 2.140200 3.265185 3.302378 3.391163 19 O 4.488890 3.862173 3.051299 4.155823 5.474762 20 O 4.170961 3.037835 3.965349 4.554091 4.939006 21 C 4.816271 3.783984 3.842496 4.840284 5.749715 22 H 4.919140 3.779790 3.837371 4.942063 5.893027 23 H 5.856248 4.819802 4.867049 5.876599 6.755803 6 7 8 9 10 6 H 0.000000 7 C 4.270765 0.000000 8 H 4.593434 1.086316 0.000000 9 C 3.757475 1.513246 2.204050 0.000000 10 H 3.802995 2.207249 2.434706 1.086778 0.000000 11 H 2.478896 3.859722 4.592821 2.719641 3.003754 12 H 4.303259 2.616540 2.936120 3.726639 4.466245 13 C 3.318717 3.452540 4.415861 3.059013 3.920454 14 H 4.229033 3.690489 4.744395 3.140189 4.056667 15 H 3.389671 4.496454 5.410075 4.063416 4.826265 16 C 3.873013 3.052055 3.933242 3.380973 4.343706 17 H 4.888285 3.112406 4.053120 3.603246 4.661167 18 H 4.177744 4.039952 4.820932 4.428467 5.340674 19 O 4.948619 2.341318 3.123390 1.411334 2.037325 20 O 5.547392 1.411258 2.036647 2.339270 3.123784 21 C 5.788584 2.303312 3.126756 2.302275 3.127194 22 H 5.929933 2.916275 3.885270 2.916236 3.886018 23 H 6.790016 3.142355 3.746680 3.140955 3.746826 11 12 13 14 15 11 H 0.000000 12 H 4.805104 0.000000 13 C 2.192237 3.497778 0.000000 14 H 2.502803 4.181151 1.099533 0.000000 15 H 2.514565 4.172541 1.099064 1.768429 0.000000 16 C 3.497313 2.191801 1.545833 2.193954 2.186426 17 H 4.178504 2.504947 2.193583 2.331186 2.918091 18 H 4.174779 2.509602 2.186974 2.918664 2.311895 19 O 3.299841 4.602078 3.461134 3.064620 4.479752 20 O 4.723893 3.235990 3.987064 3.889493 5.072901 21 C 4.345833 4.255484 3.778256 3.312354 4.844600 22 H 4.352901 4.263498 3.349550 2.707509 4.331316 23 H 5.268874 5.193618 4.842910 4.280834 5.890694 16 17 18 19 20 16 C 0.000000 17 H 1.099553 0.000000 18 H 1.098982 1.768501 0.000000 19 O 3.907635 3.787986 4.998717 0.000000 20 O 3.473659 3.057290 4.472594 2.303147 0.000000 21 C 3.742061 3.249061 4.802204 1.429782 1.430044 22 H 3.309519 2.631504 4.284884 2.088523 2.088710 23 H 4.813711 4.230181 5.854554 2.066865 2.067006 21 22 23 21 C 0.000000 22 H 1.104868 0.000000 23 H 1.100691 1.819430 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 2.076744 0.776484 -0.814604 2 6 0 1.028727 1.310046 0.077040 3 6 0 1.122787 -1.307481 -0.127276 4 6 0 2.125537 -0.569388 -0.918889 5 1 0 2.751069 1.455069 -1.320841 6 1 0 2.844921 -1.111155 -1.519473 7 6 0 -0.894244 0.838221 -0.842706 8 1 0 -1.011995 1.369671 -1.782801 9 6 0 -0.844780 -0.669420 -0.963057 10 1 0 -0.930276 -1.056050 -1.975132 11 1 0 1.139127 -2.389173 -0.253826 12 1 0 0.971869 2.398317 0.121661 13 6 0 1.165444 -0.877173 1.333331 14 1 0 0.327670 -1.344361 1.870774 15 1 0 2.091955 -1.262090 1.782062 16 6 0 1.108721 0.662940 1.453475 17 1 0 0.241643 0.978206 2.051639 18 1 0 2.006727 1.041244 1.961640 19 8 0 -1.924256 -1.163721 -0.199997 20 8 0 -2.002299 1.130992 -0.019207 21 6 0 -2.451653 -0.087434 0.579577 22 1 0 -2.093069 -0.157397 1.622293 23 1 0 -3.550893 -0.121215 0.534282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097884 0.9316997 0.8861694 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 373.1847773568 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.010947 0.008358 0.001786 Ang= 1.59 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) = 0.508595080090E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0014 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 -0.018568764 0.005780392 -0.000910154 2 6 -0.020202600 0.002361612 -0.023642272 3 6 -0.015502690 0.007693140 -0.020973338 4 6 -0.018804510 -0.006154799 -0.000201886 5 1 -0.002314277 0.000464188 -0.002280075 6 1 -0.002325504 -0.000452170 -0.002483312 7 6 0.043910248 -0.027325293 0.027134400 8 1 0.010728456 0.010510653 0.009128499 9 6 0.036927627 0.016512776 0.022776408 10 1 0.010358786 -0.010232973 0.009088264 11 1 -0.010218873 0.001952652 -0.006195478 12 1 -0.007889669 -0.001341926 -0.004700159 13 6 -0.013453496 0.004933610 -0.014476352 14 1 -0.002814864 0.000028661 0.002499430 15 1 0.002330939 -0.001389148 0.002752644 16 6 -0.013812518 -0.005333329 -0.014491307 17 1 -0.002738753 0.000040062 0.002519713 18 1 0.002371523 0.001317436 0.002770107 19 8 0.014532607 -0.009889044 -0.000479827 20 8 0.014425008 0.010505333 0.000478417 21 6 -0.011987253 0.000000623 0.017924932 22 1 0.003941049 -0.000046701 -0.001916971 23 1 0.001107526 0.000064245 -0.004321682 ------------------------------------------------------------------- Cartesian Forces: Max 0.043910248 RMS 0.012592702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074604838 RMS 0.009651814 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= -3.28D-02 DEPred=-2.86D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 5.0454D-01 1.4001D+00 Trust test= 1.15D+00 RLast= 4.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.571 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.93590. Iteration 1 RMS(Cart)= 0.11471103 RMS(Int)= 0.00803353 Iteration 2 RMS(Cart)= 0.00719364 RMS(Int)= 0.00607601 Iteration 3 RMS(Cart)= 0.00003677 RMS(Int)= 0.00607590 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00607590 Iteration 1 RMS(Cart)= 0.00042174 RMS(Int)= 0.00009730 Iteration 2 RMS(Cart)= 0.00006167 RMS(Int)= 0.00010566 Iteration 3 RMS(Cart)= 0.00001613 RMS(Int)= 0.00011031 Iteration 4 RMS(Cart)= 0.00000424 RMS(Int)= 0.00011167 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00011204 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78890 -0.01446 -0.14212 0.00000 -0.13941 2.64950 R2 2.55262 0.00779 0.04121 0.00000 0.04448 2.59710 R3 2.04533 -0.00050 -0.01660 0.00000 -0.01660 2.02873 R4 4.12565 -0.07460 0.00000 0.00000 0.00000 4.12565 R5 2.06106 -0.00110 -0.01245 0.00000 -0.01245 2.04861 R6 2.87817 -0.00583 -0.11341 0.00000 -0.11117 2.76700 R7 2.78819 -0.01456 -0.14350 0.00000 -0.14315 2.64504 R8 4.21581 -0.07288 0.00000 0.00000 0.00000 4.21581 R9 2.05827 -0.00152 -0.01785 0.00000 -0.01785 2.04042 R10 2.87857 -0.00558 -0.11265 0.00000 -0.11218 2.76639 R11 2.04556 -0.00043 -0.01616 0.00000 -0.01616 2.02940 R12 2.05284 -0.00314 -0.02946 0.00000 -0.02946 2.02338 R13 2.85962 -0.01457 -0.15139 0.00000 -0.15570 2.70392 R14 2.66689 -0.00481 -0.06162 0.00000 -0.06134 2.60556 R15 2.05371 -0.00329 -0.02777 0.00000 -0.02777 2.02595 R16 2.66703 -0.00574 -0.06134 0.00000 -0.06008 2.60695 R17 2.07782 0.00335 0.01706 0.00000 0.01706 2.09488 R18 2.07693 0.00378 0.01661 0.00000 0.01661 2.09354 R19 2.92120 -0.00040 -0.03211 0.00000 -0.02866 2.89254 R20 2.07785 0.00331 0.01713 0.00000 0.01713 2.09499 R21 2.07677 0.00380 0.01631 0.00000 0.01631 2.09308 R22 2.70190 0.00735 0.06375 0.00000 0.06204 2.76394 R23 2.70239 0.00720 0.06471 0.00000 0.06265 2.76504 R24 2.08790 -0.00125 0.00776 0.00000 0.00776 2.09566 R25 2.08001 -0.00020 0.01356 0.00000 0.01356 2.09357 A1 2.01808 -0.00027 0.04113 0.00000 0.04061 2.05868 A2 2.09248 -0.00074 -0.06107 0.00000 -0.06078 2.03169 A3 2.17252 0.00102 0.01992 0.00000 0.02015 2.19267 A4 1.86797 -0.00861 -0.12535 0.00000 -0.11767 1.75030 A5 2.00697 0.00123 0.07608 0.00000 0.06157 2.06854 A6 1.93382 0.01020 0.09240 0.00000 0.06126 1.99508 A7 1.75886 0.00236 -0.02143 0.00000 -0.01717 1.74169 A8 1.91258 -0.00949 -0.12029 0.00000 -0.11306 1.79952 A9 1.97111 0.00166 0.07405 0.00000 0.06104 2.03215 A10 1.82898 -0.00759 -0.10808 0.00000 -0.10017 1.72881 A11 2.00896 0.00160 0.07992 0.00000 0.06257 2.07153 A12 1.93275 0.00962 0.09033 0.00000 0.06332 1.99608 A13 1.82734 0.00032 -0.06203 0.00000 -0.05745 1.76990 A14 1.87877 -0.00868 -0.10479 0.00000 -0.09738 1.78139 A15 1.97309 0.00217 0.07790 0.00000 0.06157 2.03466 A16 2.01802 0.00017 0.04102 0.00000 0.03819 2.05621 A17 2.17185 0.00074 0.01863 0.00000 0.02004 2.19189 A18 2.09321 -0.00090 -0.05965 0.00000 -0.05825 2.03495 A19 1.93299 -0.00793 -0.11573 0.00000 -0.12076 1.81223 A20 1.79264 0.00764 0.05757 0.00000 0.05780 1.85045 A21 1.98330 -0.01063 -0.12265 0.00000 -0.12595 1.85735 A22 2.00659 0.00344 0.10362 0.00000 0.10421 2.11079 A23 1.89482 0.00422 0.04898 0.00000 0.02062 1.91544 A24 1.85330 0.00334 0.04289 0.00000 0.04608 1.89938 A25 1.85874 0.00393 0.01228 0.00000 0.00814 1.86688 A26 1.89285 -0.00676 -0.10366 0.00000 -0.10114 1.79171 A27 1.95180 -0.01015 -0.11193 0.00000 -0.11092 1.84088 A28 2.01079 0.00436 0.11175 0.00000 0.10915 2.11994 A29 1.85557 0.00483 0.04728 0.00000 0.04626 1.90182 A30 1.89519 0.00334 0.04970 0.00000 0.02451 1.91970 A31 1.90426 0.00097 0.00326 0.00000 0.00461 1.90887 A32 1.89248 0.00024 -0.01851 0.00000 -0.01773 1.87474 A33 1.93365 0.00016 0.04404 0.00000 0.04121 1.97485 A34 1.86914 -0.00023 0.00460 0.00000 0.00385 1.87299 A35 1.93625 -0.00065 -0.01565 0.00000 -0.01386 1.92239 A36 1.92637 -0.00047 -0.01901 0.00000 -0.01967 1.90670 A37 1.93370 -0.00037 0.04414 0.00000 0.04319 1.97689 A38 1.90540 0.00140 0.00547 0.00000 0.00515 1.91055 A39 1.89077 0.00015 -0.02181 0.00000 -0.02052 1.87025 A40 1.93572 -0.00057 -0.01668 0.00000 -0.01482 1.92090 A41 1.92721 -0.00025 -0.01738 0.00000 -0.01921 1.90799 A42 1.86933 -0.00032 0.00496 0.00000 0.00452 1.87385 A43 1.88944 -0.00174 -0.02878 0.00000 -0.02715 1.86229 A44 1.89050 -0.00120 -0.02672 0.00000 -0.02747 1.86304 A45 1.87251 -0.00519 -0.03489 0.00000 -0.03656 1.83596 A46 1.92537 -0.00008 -0.00610 0.00000 -0.00824 1.91713 A47 1.89952 0.00042 -0.00784 0.00000 -0.00661 1.89291 A48 1.92531 -0.00019 -0.00621 0.00000 -0.00821 1.91710 A49 1.89941 0.00049 -0.00808 0.00000 -0.00698 1.89243 A50 1.94015 0.00423 0.06083 0.00000 0.06070 2.00085 D1 -1.16201 0.00229 0.00313 0.00000 0.00064 -1.16137 D2 -3.09943 0.00412 0.06481 0.00000 0.06749 -3.03194 D3 0.92237 -0.00866 -0.16625 0.00000 -0.17152 0.75084 D4 1.99511 0.00157 0.00396 0.00000 0.00221 1.99732 D5 0.05768 0.00340 0.06564 0.00000 0.06906 0.12674 D6 -2.20370 -0.00938 -0.16542 0.00000 -0.16995 -2.37365 D7 0.00127 0.00026 0.00246 0.00000 0.00129 0.00256 D8 -3.12451 -0.00066 0.00308 0.00000 0.00334 -3.12117 D9 3.12653 0.00100 0.00080 0.00000 -0.00122 3.12531 D10 0.00076 0.00007 0.00142 0.00000 0.00083 0.00159 D11 -1.14078 -0.00374 -0.11883 0.00000 -0.10533 -1.24611 D12 1.01025 0.00083 -0.01786 0.00000 -0.01478 0.99547 D13 3.00419 0.00448 0.01466 0.00000 0.01171 3.01590 D14 0.96295 -0.00472 -0.09642 0.00000 -0.08703 0.87591 D15 3.11397 -0.00015 0.00454 0.00000 0.00352 3.11750 D16 -1.17527 0.00350 0.03706 0.00000 0.03001 -1.14526 D17 3.04440 -0.00558 -0.07532 0.00000 -0.06948 2.97492 D18 -1.08775 -0.00101 0.02564 0.00000 0.02108 -1.06668 D19 0.90619 0.00265 0.05816 0.00000 0.04756 0.95375 D20 -0.87638 0.00798 0.15479 0.00000 0.16189 -0.71449 D21 -3.01308 0.00800 0.14368 0.00000 0.14783 -2.86525 D22 1.24009 0.00754 0.14684 0.00000 0.15100 1.39110 D23 1.18098 -0.00231 -0.01780 0.00000 -0.01337 1.16761 D24 -0.95571 -0.00229 -0.02891 0.00000 -0.02743 -0.98314 D25 -2.98573 -0.00275 -0.02575 0.00000 -0.02426 -3.00998 D26 3.12649 -0.00417 -0.07204 0.00000 -0.07212 3.05437 D27 0.98980 -0.00415 -0.08315 0.00000 -0.08618 0.90361 D28 -1.04022 -0.00461 -0.07999 0.00000 -0.08301 -1.12323 D29 1.09628 -0.00118 0.02475 0.00000 0.02596 1.12224 D30 -2.06037 -0.00029 0.02488 0.00000 0.02477 -2.03560 D31 3.09342 -0.00481 -0.07646 0.00000 -0.07939 3.01403 D32 -0.06323 -0.00392 -0.07634 0.00000 -0.08058 -0.14381 D33 -0.92481 0.00856 0.16151 0.00000 0.16680 -0.75801 D34 2.20173 0.00945 0.16164 0.00000 0.16560 2.36733 D35 -0.99341 -0.00137 -0.00099 0.00000 0.00040 -0.99301 D36 1.18040 0.00231 0.08157 0.00000 0.07612 1.25652 D37 -3.01344 -0.00417 -0.00632 0.00000 -0.00266 -3.01610 D38 -3.11450 0.00023 -0.00685 0.00000 -0.00563 -3.12013 D39 -0.94069 0.00391 0.07571 0.00000 0.07009 -0.87061 D40 1.14866 -0.00257 -0.01218 0.00000 -0.00869 1.13996 D41 1.06479 0.00182 -0.00832 0.00000 -0.00756 1.05723 D42 -3.04459 0.00551 0.07424 0.00000 0.06816 -2.97643 D43 -0.95524 -0.00098 -0.01365 0.00000 -0.01062 -0.96586 D44 3.01600 -0.00780 -0.13802 0.00000 -0.14241 2.87359 D45 -1.23707 -0.00741 -0.14098 0.00000 -0.14512 -1.38219 D46 0.87944 -0.00774 -0.14887 0.00000 -0.15584 0.72359 D47 1.02611 0.00107 0.00001 0.00000 -0.00031 1.02581 D48 3.05622 0.00146 -0.00295 0.00000 -0.00301 3.05321 D49 -1.11045 0.00114 -0.01084 0.00000 -0.01374 -1.12419 D50 -0.98334 0.00487 0.09565 0.00000 0.09877 -0.88457 D51 1.04677 0.00526 0.09268 0.00000 0.09606 1.14283 D52 -3.11991 0.00493 0.08479 0.00000 0.08533 -3.03457 D53 0.00039 -0.00007 0.00074 0.00000 0.00045 0.00083 D54 -2.09897 0.00297 0.05408 0.00000 0.05636 -2.04261 D55 2.08418 -0.00741 -0.09848 0.00000 -0.10125 1.98293 D56 2.10138 -0.00282 -0.04944 0.00000 -0.04931 2.05207 D57 0.00202 0.00022 0.00390 0.00000 0.00660 0.00862 D58 -2.09801 -0.01015 -0.14866 0.00000 -0.15101 -2.24903 D59 -2.08642 0.00693 0.09413 0.00000 0.09553 -1.99089 D60 2.09741 0.00997 0.14747 0.00000 0.15144 2.24885 D61 -0.00262 -0.00040 -0.00510 0.00000 -0.00617 -0.00879 D62 -1.75407 -0.00519 -0.02924 0.00000 -0.02374 -1.77781 D63 2.36999 0.00930 0.17831 0.00000 0.18493 2.55491 D64 0.20340 0.00071 0.00729 0.00000 0.00600 0.20939 D65 1.82285 0.00225 -0.01340 0.00000 -0.01948 1.80337 D66 -0.19911 -0.00002 0.00104 0.00000 0.00344 -0.19567 D67 -2.37236 -0.01019 -0.18286 0.00000 -0.18692 -2.55928 D68 -0.00164 -0.00028 -0.00318 0.00000 -0.00214 -0.00378 D69 2.11730 0.00085 0.02235 0.00000 0.02397 2.14127 D70 -2.09649 -0.00007 0.00654 0.00000 0.00864 -2.08785 D71 -2.11946 -0.00119 -0.02654 0.00000 -0.02683 -2.14629 D72 -0.00052 -0.00005 -0.00101 0.00000 -0.00073 -0.00125 D73 2.06888 -0.00097 -0.01682 0.00000 -0.01605 2.05283 D74 2.09476 -0.00019 -0.00990 0.00000 -0.01100 2.08376 D75 -2.06949 0.00095 0.01564 0.00000 0.01511 -2.05438 D76 -0.00009 0.00002 -0.00017 0.00000 -0.00022 -0.00031 D77 0.32866 -0.00119 -0.00923 0.00000 -0.01282 0.31585 D78 -1.76907 0.00225 0.02371 0.00000 0.02266 -1.74642 D79 2.38115 -0.00323 -0.04270 0.00000 -0.04341 2.33774 D80 -0.33068 0.00081 0.00531 0.00000 0.00918 -0.32150 D81 1.76709 -0.00255 -0.02757 0.00000 -0.02631 1.74078 D82 -2.38324 0.00290 0.03863 0.00000 0.03952 -2.34372 Item Value Threshold Converged? Maximum Force 0.018472 0.000450 NO RMS Force 0.004822 0.000300 NO Maximum Displacement 0.549881 0.001800 NO RMS Displacement 0.115972 0.001200 NO Predicted change in Energy=-2.586031D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873860 0.696342 -0.685017 2 6 0 0.847650 1.356545 0.005472 3 6 0 0.835475 -1.328033 -0.001923 4 6 0 1.868331 -0.677972 -0.687323 5 1 0 2.610291 1.319583 -1.155943 6 1 0 2.601127 -1.305073 -1.159597 7 6 0 -0.870587 0.792856 -1.217754 8 1 0 -0.735839 1.351336 -2.121302 9 6 0 -0.891919 -0.637752 -1.233426 10 1 0 -0.766456 -1.189326 -2.144135 11 1 0 0.747593 -2.400348 -0.092833 12 1 0 0.782862 2.435919 -0.071867 13 6 0 0.525590 -0.754248 1.308717 14 1 0 -0.457259 -1.133998 1.653261 15 1 0 1.289685 -1.122962 2.021139 16 6 0 0.529831 0.776411 1.311770 17 1 0 -0.451922 1.158699 1.656815 18 1 0 1.295220 1.139315 2.025409 19 8 0 -2.017491 -1.076711 -0.567446 20 8 0 -1.989037 1.247250 -0.551655 21 6 0 -2.584090 0.087445 0.112953 22 1 0 -2.293228 0.076535 1.183049 23 1 0 -3.676890 0.102289 -0.068540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402053 0.000000 3 C 2.375491 2.684616 0.000000 4 C 1.374327 2.379289 1.399695 0.000000 5 H 1.073560 2.111198 3.389928 2.181820 0.000000 6 H 2.181697 3.393564 2.111460 1.073912 2.624675 7 C 2.797341 2.183201 2.981118 3.153787 3.521048 8 H 3.049994 2.651534 3.760294 3.599457 3.482745 9 C 3.119310 2.922018 2.230913 2.814041 4.012810 10 H 3.557533 3.702379 2.678524 3.053832 4.321293 11 H 3.347932 3.759510 1.079743 2.139171 4.293919 12 H 2.142980 1.084079 3.764970 3.354602 2.400192 13 C 2.810163 2.501523 1.463911 2.406854 3.836835 14 H 3.775156 3.258957 2.109134 3.330865 4.829239 15 H 3.312765 3.225874 2.083541 2.805105 4.219465 16 C 2.408316 1.464233 2.499579 2.811261 3.273066 17 H 3.332749 2.110678 3.254634 3.775171 4.161086 18 H 2.806681 2.080301 3.226337 3.315102 3.447159 19 O 4.277868 3.802368 2.919313 3.908066 5.244514 20 O 3.904262 2.892945 3.861626 4.313256 4.639420 21 C 4.569555 3.660465 3.702728 4.588067 5.487245 22 H 4.608520 3.590296 3.628464 4.624516 5.573199 23 H 5.616384 4.695753 4.734099 5.633931 6.495606 6 7 8 9 10 6 H 0.000000 7 C 4.056783 0.000000 8 H 4.372268 1.070726 0.000000 9 C 3.556984 1.430854 2.183840 0.000000 10 H 3.510460 2.190450 2.540950 1.072085 0.000000 11 H 2.402749 3.752401 4.515572 2.663774 2.822544 12 H 4.299333 2.597423 2.771814 3.688030 4.453884 13 C 3.271671 3.275042 4.217785 2.912969 3.712258 14 H 4.158745 3.482289 4.527893 2.961106 3.810364 15 H 3.445305 4.339075 5.233041 3.948040 4.645603 16 C 3.838033 2.891355 3.703841 3.240255 4.181837 17 H 4.829436 2.927844 3.793663 3.431374 4.478769 18 H 4.221929 3.915209 4.622268 4.308312 5.201747 19 O 4.662019 2.287700 3.154761 1.379539 2.015867 20 O 5.287112 1.378801 2.011251 2.285107 3.157151 21 C 5.517696 2.281333 3.163123 2.280810 3.166763 22 H 5.599244 2.881125 3.869019 2.883267 3.873447 23 H 6.525685 3.110130 3.797858 3.108164 3.800919 11 12 13 14 15 11 H 0.000000 12 H 4.836441 0.000000 13 C 2.173309 3.485594 0.000000 14 H 2.470658 4.154308 1.108563 0.000000 15 H 2.528726 4.159710 1.107853 1.785293 0.000000 16 C 3.480248 2.175419 1.530667 2.177297 2.165225 17 H 4.143298 2.478775 2.176251 2.292706 2.893425 18 H 4.161257 2.518384 2.166001 2.894414 2.262288 19 O 3.102089 4.519530 3.176669 2.714617 4.200039 20 O 4.583081 3.053941 3.713533 3.588640 4.794496 21 C 4.163120 4.109240 3.436336 2.896184 4.484684 22 H 4.124247 4.074781 2.941381 2.248838 3.870201 23 H 5.083289 5.033411 4.504589 3.854741 5.525836 16 17 18 19 20 16 C 0.000000 17 H 1.108620 0.000000 18 H 1.107611 1.785705 0.000000 19 O 3.668019 3.520710 4.754758 0.000000 20 O 3.168397 2.692193 4.176033 2.324189 0.000000 21 C 3.407101 2.842047 4.451175 1.462613 1.463195 22 H 2.911366 2.187679 3.836148 2.114294 2.114782 23 H 4.478414 3.807003 5.493808 2.095842 2.095992 21 22 23 21 C 0.000000 22 H 1.108974 0.000000 23 H 1.107868 1.865921 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989115 0.740055 -0.765311 2 6 0 1.042651 1.343460 0.074844 3 6 0 1.113802 -1.338553 -0.019543 4 6 0 2.026432 -0.632963 -0.812255 5 1 0 2.637155 1.402216 -1.307638 6 1 0 2.709903 -1.219937 -1.396733 7 6 0 -0.803267 0.754493 -0.931174 8 1 0 -0.806343 1.343024 -1.825643 9 6 0 -0.781603 -0.674939 -0.991155 10 1 0 -0.760011 -1.195434 -1.928163 11 1 0 1.048378 -2.410267 -0.133542 12 1 0 0.934419 2.421632 0.042325 13 6 0 0.961493 -0.813848 1.338589 14 1 0 0.045016 -1.237882 1.795948 15 1 0 1.823990 -1.175500 1.932428 16 6 0 0.918096 0.715285 1.391606 17 1 0 -0.021127 1.052524 1.874482 18 1 0 1.759092 1.084505 2.010640 19 8 0 -1.795273 -1.172375 -0.198591 20 8 0 -1.837881 1.149731 -0.109923 21 6 0 -2.303496 -0.048970 0.588116 22 1 0 -1.873957 -0.080188 1.610048 23 1 0 -3.410606 -0.067661 0.551647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9212897 1.0426494 0.9768721 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7959328113 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999620 0.021571 0.016771 0.003738 Ang= 3.16 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) = 0.248371358115E-01 A.U. after 18 cycles NFock= 17 Conv=0.22D-08 -V/T= 1.0007 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 0.009476504 0.006905108 -0.008397337 2 6 -0.014505760 0.012462520 -0.031150470 3 6 -0.012441091 -0.009189666 -0.028733687 4 6 0.009004864 -0.005888503 -0.009016457 5 1 0.005397780 -0.002368904 -0.011569537 6 1 0.005145595 0.002331902 -0.011778689 7 6 0.030804230 -0.005271744 0.001242129 8 1 0.012180024 0.010994334 0.001698062 9 6 0.026731960 0.000763478 0.000087404 10 1 0.011745018 -0.010577226 0.002747392 11 1 -0.007083575 -0.004664184 -0.003440974 12 1 -0.006028343 0.003283786 -0.002726664 13 6 -0.020597246 0.001156444 0.023776301 14 1 -0.001091701 -0.000346886 0.003952272 15 1 0.000044415 -0.001530720 0.004738224 16 6 -0.020143622 -0.000858656 0.024265573 17 1 -0.000989842 0.000532119 0.003929571 18 1 0.000055108 0.001315452 0.005142401 19 8 -0.013733392 -0.000871906 0.019889381 20 8 -0.015598665 0.001470756 0.021688148 21 6 -0.005636707 0.000367746 0.001503007 22 1 0.000464320 0.000031846 -0.006739127 23 1 0.006800125 -0.000047094 -0.001106921 ------------------------------------------------------------------- Cartesian Forces: Max 0.031150470 RMS 0.011425496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038100752 RMS 0.007960286 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00551 0.01168 0.01573 0.01725 Eigenvalues --- 0.01745 0.01914 0.02452 0.02952 0.03322 Eigenvalues --- 0.03366 0.03491 0.03951 0.04089 0.04845 Eigenvalues --- 0.04870 0.05639 0.06218 0.06245 0.06855 Eigenvalues --- 0.07756 0.07948 0.08151 0.08335 0.08370 Eigenvalues --- 0.09458 0.09861 0.10242 0.10709 0.11367 Eigenvalues --- 0.11463 0.12166 0.12246 0.15961 0.16050 Eigenvalues --- 0.16258 0.19503 0.19550 0.23188 0.24970 Eigenvalues --- 0.25683 0.28084 0.28390 0.33048 0.33574 Eigenvalues --- 0.34033 0.34136 0.34256 0.34274 0.34295 Eigenvalues --- 0.34313 0.34333 0.34346 0.34864 0.35176 Eigenvalues --- 0.36175 0.38095 0.38592 0.42816 0.43885 Eigenvalues --- 0.523571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.15370938D-02 EMin= 3.48260111D-03 Quartic linear search produced a step of 0.03936. Iteration 1 RMS(Cart)= 0.07060952 RMS(Int)= 0.00247151 Iteration 2 RMS(Cart)= 0.00245144 RMS(Int)= 0.00149979 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00149979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00149979 Iteration 1 RMS(Cart)= 0.00004117 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00001225 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64950 0.02471 -0.00549 0.03936 0.03416 2.68365 R2 2.59710 0.01342 0.00175 0.02507 0.02703 2.62413 R3 2.02873 0.00740 -0.00065 0.01430 0.01364 2.04238 R4 4.12565 -0.03406 0.00000 0.00000 0.00000 4.12565 R5 2.04861 0.00382 -0.00049 0.00676 0.00627 2.05488 R6 2.76700 0.03810 -0.00438 0.09168 0.08753 2.85453 R7 2.64504 0.02540 -0.00563 0.04134 0.03563 2.68067 R8 4.21581 -0.03341 0.00000 0.00000 0.00000 4.21581 R9 2.04042 0.00550 -0.00070 0.00975 0.00905 2.04947 R10 2.76639 0.03776 -0.00442 0.09097 0.08662 2.85301 R11 2.02940 0.00733 -0.00064 0.01421 0.01358 2.04298 R12 2.02338 0.00583 -0.00116 0.00862 0.00746 2.03084 R13 2.70392 0.00595 -0.00613 -0.00889 -0.01489 2.68903 R14 2.60556 0.02175 -0.00241 0.03356 0.03131 2.63687 R15 2.02595 0.00448 -0.00109 0.00569 0.00460 2.03054 R16 2.60695 0.01959 -0.00237 0.02896 0.02688 2.63383 R17 2.09488 0.00232 0.00067 0.00845 0.00912 2.10400 R18 2.09354 0.00359 0.00065 0.01147 0.01212 2.10566 R19 2.89254 0.01087 -0.00113 0.03073 0.02997 2.92251 R20 2.09499 0.00228 0.00067 0.00837 0.00904 2.10403 R21 2.09308 0.00378 0.00064 0.01188 0.01252 2.10560 R22 2.76394 -0.00272 0.00244 0.00263 0.00453 2.76847 R23 2.76504 -0.00336 0.00247 0.00174 0.00363 2.76866 R24 2.09566 -0.00638 0.00031 -0.01453 -0.01423 2.08143 R25 2.09357 -0.00653 0.00053 -0.01350 -0.01297 2.08060 A1 2.05868 -0.00252 0.00160 0.00551 0.00611 2.06480 A2 2.03169 0.00971 -0.00239 0.03008 0.02750 2.05920 A3 2.19267 -0.00714 0.00079 -0.03473 -0.03405 2.15861 A4 1.75030 -0.00641 -0.00463 -0.05866 -0.06028 1.69002 A5 2.06854 -0.00085 0.00242 0.01757 0.01528 2.08382 A6 1.99508 0.00992 0.00241 0.06884 0.06527 2.06035 A7 1.74169 0.00179 -0.00068 -0.02979 -0.03066 1.71103 A8 1.79952 -0.00476 -0.00445 -0.05839 -0.06065 1.73887 A9 2.03215 -0.00327 0.00240 0.00564 0.00332 2.03547 A10 1.72881 -0.00612 -0.00394 -0.05523 -0.05623 1.67258 A11 2.07153 -0.00056 0.00246 0.01930 0.01635 2.08788 A12 1.99608 0.00958 0.00249 0.06884 0.06549 2.06156 A13 1.76990 0.00096 -0.00226 -0.04300 -0.04528 1.72461 A14 1.78139 -0.00432 -0.00383 -0.05448 -0.05634 1.72505 A15 2.03466 -0.00312 0.00242 0.00692 0.00381 2.03847 A16 2.05621 -0.00214 0.00150 0.00773 0.00791 2.06412 A17 2.19189 -0.00723 0.00079 -0.03558 -0.03470 2.15719 A18 2.03495 0.00942 -0.00229 0.02864 0.02639 2.06134 A19 1.81223 -0.00952 -0.00475 -0.08838 -0.09241 1.71982 A20 1.85045 0.00555 0.00228 0.02012 0.02192 1.87237 A21 1.85735 -0.00253 -0.00496 -0.04703 -0.05200 1.80535 A22 2.11079 0.00494 0.00410 0.06228 0.06558 2.17638 A23 1.91544 0.00417 0.00081 0.03449 0.02881 1.94425 A24 1.89938 -0.00374 0.00181 -0.00149 0.00024 1.89962 A25 1.86688 0.00424 0.00032 0.00562 0.00516 1.87204 A26 1.79171 -0.00893 -0.00398 -0.08412 -0.08631 1.70540 A27 1.84088 -0.00209 -0.00437 -0.04184 -0.04606 1.79481 A28 2.11994 0.00508 0.00430 0.06379 0.06640 2.18634 A29 1.90182 -0.00330 0.00182 0.00052 0.00167 1.90349 A30 1.91970 0.00378 0.00096 0.03387 0.02869 1.94839 A31 1.90887 0.00237 0.00018 0.01673 0.01728 1.92615 A32 1.87474 0.00209 -0.00070 0.00882 0.00841 1.88315 A33 1.97485 -0.00273 0.00162 -0.00096 -0.00044 1.97441 A34 1.87299 -0.00200 0.00015 -0.01569 -0.01582 1.85717 A35 1.92239 -0.00037 -0.00055 -0.00231 -0.00267 1.91972 A36 1.90670 0.00070 -0.00077 -0.00732 -0.00775 1.89895 A37 1.97689 -0.00309 0.00170 -0.00255 -0.00175 1.97514 A38 1.91055 0.00250 0.00020 0.01609 0.01652 1.92707 A39 1.87025 0.00233 -0.00081 0.01139 0.01090 1.88115 A40 1.92090 -0.00028 -0.00058 -0.00206 -0.00242 1.91848 A41 1.90799 0.00074 -0.00076 -0.00727 -0.00781 1.90019 A42 1.87385 -0.00211 0.00018 -0.01626 -0.01635 1.85750 A43 1.86229 0.00210 -0.00107 0.00483 0.00431 1.86660 A44 1.86304 0.00163 -0.00108 0.00431 0.00349 1.86652 A45 1.83596 0.00406 -0.00144 0.00328 0.00134 1.83730 A46 1.91713 -0.00214 -0.00032 -0.01377 -0.01422 1.90291 A47 1.89291 -0.00091 -0.00026 -0.00006 -0.00009 1.89282 A48 1.91710 -0.00208 -0.00032 -0.01367 -0.01411 1.90299 A49 1.89243 -0.00100 -0.00027 -0.00044 -0.00049 1.89194 A50 2.00085 0.00228 0.00239 0.02333 0.02573 2.02659 D1 -1.16137 0.00109 0.00003 -0.01381 -0.01291 -1.17428 D2 -3.03194 0.00327 0.00266 0.05209 0.05576 -2.97618 D3 0.75084 -0.00438 -0.00675 -0.08872 -0.09676 0.65408 D4 1.99732 -0.00178 0.00009 -0.06539 -0.06514 1.93218 D5 0.12674 0.00040 0.00272 0.00052 0.00353 0.13027 D6 -2.37365 -0.00725 -0.00669 -0.14029 -0.14899 -2.52265 D7 0.00256 -0.00010 0.00005 -0.00288 -0.00289 -0.00033 D8 -3.12117 -0.00335 0.00013 -0.05807 -0.05666 3.10536 D9 3.12531 0.00324 -0.00005 0.05470 0.05324 -3.10463 D10 0.00159 0.00000 0.00003 -0.00049 -0.00053 0.00105 D11 -1.24611 0.00018 -0.00415 -0.02102 -0.02326 -1.26937 D12 0.99547 0.00363 -0.00058 0.01330 0.01291 1.00839 D13 3.01590 0.00080 0.00046 -0.00072 -0.00103 3.01488 D14 0.87591 -0.00217 -0.00343 -0.03026 -0.03215 0.84376 D15 3.11750 0.00128 0.00014 0.00406 0.00402 3.12151 D16 -1.14526 -0.00155 0.00118 -0.00996 -0.00992 -1.15518 D17 2.97492 -0.00664 -0.00273 -0.05479 -0.05630 2.91862 D18 -1.06668 -0.00318 0.00083 -0.02048 -0.02013 -1.08681 D19 0.95375 -0.00602 0.00187 -0.03450 -0.03407 0.91968 D20 -0.71449 0.00408 0.00637 0.08667 0.09406 -0.62043 D21 -2.86525 0.00477 0.00582 0.07914 0.08603 -2.77922 D22 1.39110 0.00470 0.00594 0.08380 0.09066 1.48176 D23 1.16761 -0.00213 -0.00053 0.01312 0.01185 1.17946 D24 -0.98314 -0.00144 -0.00108 0.00560 0.00382 -0.97932 D25 -3.00998 -0.00151 -0.00095 0.01025 0.00845 -3.00153 D26 3.05437 -0.00419 -0.00284 -0.05498 -0.05798 2.99638 D27 0.90361 -0.00350 -0.00339 -0.06250 -0.06602 0.83760 D28 -1.12323 -0.00357 -0.00327 -0.05785 -0.06139 -1.18461 D29 1.12224 -0.00050 0.00102 0.02446 0.02448 1.14672 D30 -2.03560 0.00229 0.00097 0.07401 0.07464 -1.96096 D31 3.01403 -0.00340 -0.00312 -0.05484 -0.05903 2.95500 D32 -0.14381 -0.00061 -0.00317 -0.00529 -0.00888 -0.15268 D33 -0.75801 0.00466 0.00657 0.09423 0.10219 -0.65583 D34 2.36733 0.00746 0.00652 0.14378 0.15234 2.51967 D35 -0.99301 -0.00350 0.00002 -0.01454 -0.01424 -1.00724 D36 1.25652 -0.00039 0.00300 0.01517 0.01755 1.27407 D37 -3.01610 -0.00068 -0.00010 0.00212 0.00291 -3.01319 D38 -3.12013 -0.00114 -0.00022 -0.00308 -0.00323 -3.12336 D39 -0.87061 0.00197 0.00276 0.02663 0.02856 -0.84205 D40 1.13996 0.00168 -0.00034 0.01358 0.01392 1.15388 D41 1.05723 0.00345 -0.00030 0.02492 0.02454 1.08177 D42 -2.97643 0.00656 0.00268 0.05463 0.05632 -2.92011 D43 -0.96586 0.00627 -0.00042 0.04158 0.04168 -0.92418 D44 2.87359 -0.00500 -0.00561 -0.08243 -0.08914 2.78446 D45 -1.38219 -0.00498 -0.00571 -0.08743 -0.09408 -1.47627 D46 0.72359 -0.00437 -0.00613 -0.09117 -0.09832 0.62528 D47 1.02581 0.00098 -0.00001 -0.01398 -0.01317 1.01263 D48 3.05321 0.00100 -0.00012 -0.01897 -0.01812 3.03509 D49 -1.12419 0.00162 -0.00054 -0.02271 -0.02235 -1.14655 D50 -0.88457 0.00372 0.00389 0.06736 0.07142 -0.81315 D51 1.14283 0.00374 0.00378 0.06236 0.06647 1.20930 D52 -3.03457 0.00435 0.00336 0.05863 0.06224 -2.97233 D53 0.00083 -0.00002 0.00002 -0.00047 -0.00047 0.00036 D54 -2.04261 0.00506 0.00222 0.06596 0.06954 -1.97307 D55 1.98293 -0.00189 -0.00399 -0.04599 -0.05048 1.93245 D56 2.05207 -0.00494 -0.00194 -0.06161 -0.06449 1.98757 D57 0.00862 0.00014 0.00026 0.00482 0.00552 0.01414 D58 -2.24903 -0.00681 -0.00594 -0.10713 -0.11450 -2.36353 D59 -1.99089 0.00185 0.00376 0.04446 0.04863 -1.94225 D60 2.24885 0.00694 0.00596 0.11089 0.11865 2.36750 D61 -0.00879 -0.00001 -0.00024 -0.00106 -0.00138 -0.01017 D62 -1.77781 -0.00489 -0.00093 -0.01643 -0.01710 -1.79491 D63 2.55491 0.00548 0.00728 0.09374 0.10204 2.65696 D64 0.20939 -0.00151 0.00024 -0.01750 -0.01740 0.19199 D65 1.80337 0.00394 -0.00077 0.00494 0.00371 1.80708 D66 -0.19567 0.00162 0.00014 0.01931 0.01967 -0.17599 D67 -2.55928 -0.00570 -0.00736 -0.09747 -0.10528 -2.66456 D68 -0.00378 -0.00003 -0.00008 0.00138 0.00137 -0.00241 D69 2.14127 0.00080 0.00094 0.01896 0.01982 2.16109 D70 -2.08785 -0.00149 0.00034 -0.00636 -0.00589 -2.09374 D71 -2.14629 -0.00089 -0.00106 -0.01795 -0.01883 -2.16512 D72 -0.00125 -0.00007 -0.00003 -0.00038 -0.00037 -0.00162 D73 2.05283 -0.00236 -0.00063 -0.02569 -0.02608 2.02674 D74 2.08376 0.00133 -0.00043 0.00685 0.00636 2.09012 D75 -2.05438 0.00216 0.00059 0.02443 0.02481 -2.02957 D76 -0.00031 -0.00013 -0.00001 -0.00089 -0.00090 -0.00120 D77 0.31585 -0.00119 -0.00050 -0.02903 -0.02982 0.28603 D78 -1.74642 0.00008 0.00089 -0.00788 -0.00707 -1.75348 D79 2.33774 -0.00072 -0.00171 -0.02792 -0.02975 2.30799 D80 -0.32150 0.00128 0.00036 0.02857 0.02923 -0.29227 D81 1.74078 -0.00003 -0.00104 0.00735 0.00641 1.74719 D82 -2.34372 0.00075 0.00156 0.02719 0.02889 -2.31484 Item Value Threshold Converged? Maximum Force 0.038499 0.000450 NO RMS Force 0.007017 0.000300 NO Maximum Displacement 0.283626 0.001800 NO RMS Displacement 0.070372 0.001200 NO Predicted change in Energy=-2.087331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874813 0.706647 -0.740256 2 6 0 0.876082 1.383718 0.008658 3 6 0 0.861138 -1.349974 0.000684 4 6 0 1.866717 -0.681955 -0.744190 5 1 0 2.578987 1.303490 -1.302396 6 1 0 2.565374 -1.282674 -1.309685 7 6 0 -0.823705 0.783130 -1.222758 8 1 0 -0.627299 1.402438 -2.078798 9 6 0 -0.850541 -0.639472 -1.241216 10 1 0 -0.666572 -1.252332 -2.104433 11 1 0 0.723501 -2.418659 -0.122526 12 1 0 0.767655 2.460488 -0.097367 13 6 0 0.446822 -0.758774 1.326643 14 1 0 -0.558302 -1.135929 1.621803 15 1 0 1.159739 -1.122999 2.101679 16 6 0 0.453420 0.787733 1.330751 17 1 0 -0.549405 1.170590 1.626441 18 1 0 1.168149 1.143044 2.108208 19 8 0 -1.959453 -1.083188 -0.522881 20 8 0 -1.925596 1.245286 -0.502125 21 6 0 -2.516197 0.083272 0.166808 22 1 0 -2.188412 0.069063 1.218254 23 1 0 -3.604120 0.101159 -0.001474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420127 0.000000 3 C 2.409610 2.733744 0.000000 4 C 1.388631 2.411460 1.418547 0.000000 5 H 1.080779 2.150625 3.419048 2.181952 0.000000 6 H 2.181404 3.420729 2.150817 1.081097 2.586210 7 C 2.742382 2.183201 2.980879 3.100624 3.443172 8 H 2.921708 2.572542 3.757054 3.513685 3.300433 9 C 3.080674 2.938828 2.230913 2.762667 3.942145 10 H 3.486720 3.713987 2.602873 2.931406 4.208223 11 H 3.387425 3.807698 1.084533 2.170150 4.323114 12 H 2.171420 1.087397 3.812870 3.391352 2.464075 13 C 2.908383 2.551788 1.509749 2.512042 3.963699 14 H 3.859334 3.317878 2.165330 3.418294 4.933993 15 H 3.454784 3.277930 2.134212 2.965351 4.414730 16 C 2.513166 1.510553 2.550511 2.909085 3.423084 17 H 3.419552 2.166716 3.314508 3.858687 4.287492 18 H 2.967080 2.133386 3.278880 3.457571 3.694378 19 O 4.237022 3.795842 2.881150 3.853510 5.186648 20 O 3.845770 2.851221 3.841104 4.260808 4.575488 21 C 4.526845 3.636444 3.672626 4.541522 5.441359 22 H 4.555444 3.547191 3.577136 4.567197 5.532231 23 H 5.561576 4.660179 4.695138 5.576285 6.431859 6 7 8 9 10 6 H 0.000000 7 C 3.970008 0.000000 8 H 4.241995 1.074672 0.000000 9 C 3.476618 1.422975 2.218282 0.000000 10 H 3.328366 2.223769 2.655184 1.074517 0.000000 11 H 2.468259 3.722340 4.500271 2.625754 2.687113 12 H 4.325827 2.571471 2.644132 3.679226 4.457618 13 C 3.422420 3.239005 4.173919 2.879459 3.640814 14 H 4.286316 3.441621 4.488041 2.920402 3.729626 15 H 3.693063 4.315004 5.200741 3.930644 4.587321 16 C 3.964700 2.855079 3.629164 3.217490 4.149306 17 H 4.933680 2.888477 3.713302 3.404477 4.450135 18 H 4.417957 3.897738 4.563106 4.297804 5.181735 19 O 4.597055 2.294100 3.220846 1.393763 2.049746 20 O 5.216469 1.395372 2.048455 2.292228 3.223450 21 C 5.465181 2.298962 3.217278 2.297673 3.219237 22 H 5.551230 2.886322 3.884007 2.888064 3.886172 23 H 6.456707 3.112447 3.856173 3.109291 3.857922 11 12 13 14 15 11 H 0.000000 12 H 4.879412 0.000000 13 C 2.220779 3.534741 0.000000 14 H 2.516168 4.200943 1.113391 0.000000 15 H 2.610771 4.222666 1.114266 1.783847 0.000000 16 C 3.530710 2.221795 1.546527 2.192890 2.178099 17 H 4.190691 2.523886 2.191984 2.306541 2.899582 18 H 4.226064 2.600119 2.179007 2.900162 2.266068 19 O 3.023575 4.491751 3.052235 2.562357 4.076671 20 O 4.537213 2.982306 3.604028 3.471419 4.680583 21 C 4.103537 4.062589 3.291464 2.727052 4.325657 22 H 4.057794 4.023445 2.764331 2.066910 3.662180 23 H 5.009236 4.968707 4.348967 3.666391 5.349407 16 17 18 19 20 16 C 0.000000 17 H 1.113405 0.000000 18 H 1.114237 1.784055 0.000000 19 O 3.571869 3.418674 4.654099 0.000000 20 O 3.037845 2.535799 4.049142 2.328813 0.000000 21 C 3.266443 2.679749 4.297273 1.465013 1.465114 22 H 2.740149 2.016513 3.634826 2.100394 2.100542 23 H 4.325487 3.622854 5.320793 2.092719 2.092157 21 22 23 21 C 0.000000 22 H 1.101445 0.000000 23 H 1.101007 1.868955 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 2.009585 0.741126 -0.728526 2 6 0 1.058415 1.366401 0.120631 3 6 0 1.118686 -1.365189 0.030393 4 6 0 2.039707 -0.646427 -0.774205 5 1 0 2.647586 1.374532 -1.328388 6 1 0 2.705148 -1.209634 -1.413546 7 6 0 -0.720857 0.749690 -0.984008 8 1 0 -0.613798 1.398492 -1.834017 9 6 0 -0.709671 -0.671991 -1.043646 10 1 0 -0.581425 -1.254480 -1.937427 11 1 0 1.000945 -2.433649 -0.113628 12 1 0 0.911698 2.441967 0.056871 13 6 0 0.800187 -0.824317 1.403477 14 1 0 -0.165963 -1.239790 1.768957 15 1 0 1.585098 -1.188532 2.105510 16 6 0 0.764207 0.720957 1.454278 17 1 0 -0.220688 1.064902 1.843318 18 1 0 1.531170 1.075651 2.180559 19 8 0 -1.742060 -1.169012 -0.250098 20 8 0 -1.771186 1.157916 -0.161072 21 6 0 -2.271468 -0.039759 0.518523 22 1 0 -1.856848 -0.073659 1.538387 23 1 0 -3.369714 -0.049981 0.441268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8591630 1.0691608 1.0071744 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.9586120315 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000575 0.022487 0.002300 Ang= 2.59 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) = 0.609453563288E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0002 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 -0.010623082 0.011758312 0.013111666 2 6 -0.000583372 -0.014367817 -0.014761328 3 6 0.001269330 0.016226181 -0.013684415 4 6 -0.011650834 -0.011508813 0.012872035 5 1 0.000080063 -0.002736737 -0.006104467 6 1 -0.000160559 0.002695940 -0.006254525 7 6 0.014171805 -0.008811401 0.000649205 8 1 0.006866307 0.005755895 0.004794530 9 6 0.012817700 0.006924255 0.000513103 10 1 0.006905879 -0.005716306 0.005306954 11 1 -0.002548898 0.000619007 0.000353745 12 1 -0.002184770 -0.001379396 0.000713535 13 6 -0.003163883 0.000011134 -0.003792409 14 1 0.003010909 0.000020156 -0.001101290 15 1 -0.001923005 -0.000389077 -0.001729848 16 6 -0.002549369 0.000170152 -0.003288989 17 1 0.003068604 0.000161981 -0.000999394 18 1 -0.001972450 0.000230312 -0.001612410 19 8 -0.007004599 0.002003964 0.011909732 20 8 -0.007727883 -0.001987413 0.012673389 21 6 0.000724516 0.000364445 -0.006671180 22 1 -0.000575288 0.000019440 -0.001986654 23 1 0.003752881 -0.000064214 -0.000910985 ------------------------------------------------------------------- Cartesian Forces: Max 0.016226181 RMS 0.006704654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020582375 RMS 0.003702389 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= -1.87D-02 DEPred=-2.09D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 8.4853D-01 1.7362D+00 Trust test= 8.98D-01 RLast= 5.79D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00550 0.01112 0.01536 0.01697 Eigenvalues --- 0.01699 0.01838 0.02425 0.02734 0.03129 Eigenvalues --- 0.03412 0.03476 0.03556 0.03705 0.04726 Eigenvalues --- 0.04839 0.05359 0.06656 0.06705 0.07298 Eigenvalues --- 0.07748 0.07946 0.08320 0.08409 0.08539 Eigenvalues --- 0.09938 0.10147 0.10317 0.11153 0.11382 Eigenvalues --- 0.11543 0.12329 0.12540 0.15638 0.15686 Eigenvalues --- 0.16003 0.19566 0.19759 0.23072 0.24899 Eigenvalues --- 0.25718 0.27734 0.28519 0.33258 0.33522 Eigenvalues --- 0.33935 0.34216 0.34256 0.34273 0.34295 Eigenvalues --- 0.34312 0.34335 0.34345 0.35044 0.35176 Eigenvalues --- 0.36603 0.38152 0.40965 0.42873 0.48908 Eigenvalues --- 0.547911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40262159D-02 EMin= 3.42656819D-03 Quartic linear search produced a step of 0.32602. Iteration 1 RMS(Cart)= 0.06196516 RMS(Int)= 0.00391771 Iteration 2 RMS(Cart)= 0.00333907 RMS(Int)= 0.00200899 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00200897 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200897 Iteration 1 RMS(Cart)= 0.00008702 RMS(Int)= 0.00001585 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00001709 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001779 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68365 -0.01472 0.01114 -0.07831 -0.06623 2.61743 R2 2.62413 0.00163 0.00881 0.01397 0.02422 2.64835 R3 2.04238 0.00172 0.00445 0.00336 0.00781 2.05019 R4 4.12565 -0.02045 0.00000 0.00000 0.00000 4.12565 R5 2.05488 -0.00122 0.00204 -0.00577 -0.00373 2.05116 R6 2.85453 -0.00635 0.02854 -0.03799 -0.00941 2.84512 R7 2.68067 -0.01514 0.01161 -0.07981 -0.06777 2.61290 R8 4.21581 -0.02058 0.00000 0.00000 0.00000 4.21581 R9 2.04947 -0.00033 0.00295 -0.00358 -0.00063 2.04884 R10 2.85301 -0.00658 0.02824 -0.03876 -0.01057 2.84244 R11 2.04298 0.00167 0.00443 0.00328 0.00770 2.05068 R12 2.03084 0.00075 0.00243 -0.00226 0.00017 2.03100 R13 2.68903 -0.00505 -0.00485 -0.04605 -0.05078 2.63825 R14 2.63687 0.00931 0.01021 0.01748 0.02814 2.66501 R15 2.03054 0.00018 0.00150 -0.00402 -0.00252 2.02802 R16 2.63383 0.00856 0.00876 0.01526 0.02459 2.65842 R17 2.10400 -0.00302 0.00297 -0.00641 -0.00344 2.10057 R18 2.10566 -0.00231 0.00395 -0.00403 -0.00007 2.10558 R19 2.92251 -0.00326 0.00977 -0.01444 -0.00468 2.91783 R20 2.10403 -0.00297 0.00295 -0.00623 -0.00329 2.10074 R21 2.10560 -0.00232 0.00408 -0.00409 -0.00001 2.10559 R22 2.76847 -0.00623 0.00148 -0.00483 -0.00456 2.76392 R23 2.76866 -0.00666 0.00118 -0.00574 -0.00580 2.76286 R24 2.08143 -0.00207 -0.00464 -0.00612 -0.01076 2.07067 R25 2.08060 -0.00357 -0.00423 -0.01003 -0.01426 2.06635 A1 2.06480 -0.00029 0.00199 0.00425 0.00512 2.06991 A2 2.05920 0.00452 0.00897 0.02203 0.02821 2.08740 A3 2.15861 -0.00429 -0.01110 -0.02936 -0.04257 2.11605 A4 1.69002 -0.00193 -0.01965 -0.03139 -0.04829 1.64173 A5 2.08382 0.00071 0.00498 0.01522 0.01651 2.10033 A6 2.06035 0.00206 0.02128 0.02733 0.04347 2.10382 A7 1.71103 -0.00026 -0.01000 -0.01540 -0.02625 1.68478 A8 1.73887 0.00001 -0.01977 -0.02511 -0.04280 1.69607 A9 2.03547 -0.00171 0.00108 -0.00808 -0.01110 2.02437 A10 1.67258 -0.00183 -0.01833 -0.02965 -0.04537 1.62720 A11 2.08788 0.00071 0.00533 0.01504 0.01594 2.10382 A12 2.06156 0.00208 0.02135 0.02924 0.04535 2.10691 A13 1.72461 -0.00059 -0.01476 -0.02569 -0.04109 1.68353 A14 1.72505 0.00004 -0.01837 -0.02377 -0.04029 1.68476 A15 2.03847 -0.00166 0.00124 -0.00771 -0.01150 2.02697 A16 2.06412 -0.00002 0.00258 0.00578 0.00685 2.07097 A17 2.15719 -0.00429 -0.01131 -0.02933 -0.04240 2.11479 A18 2.06134 0.00426 0.00860 0.02069 0.02699 2.08833 A19 1.71982 -0.00566 -0.03013 -0.10090 -0.12803 1.59179 A20 1.87237 0.00071 0.00715 0.00774 0.01436 1.88673 A21 1.80535 0.00093 -0.01695 -0.02486 -0.04143 1.76392 A22 2.17638 0.00412 0.02138 0.06646 0.08424 2.26061 A23 1.94425 0.00040 0.00939 0.01341 0.01185 1.95610 A24 1.89962 -0.00135 0.00008 0.00767 0.00686 1.90647 A25 1.87204 0.00029 0.00168 -0.00546 -0.00443 1.86761 A26 1.70540 -0.00551 -0.02814 -0.09718 -0.12088 1.58452 A27 1.79481 0.00114 -0.01502 -0.01932 -0.03388 1.76093 A28 2.18634 0.00411 0.02165 0.06669 0.08300 2.26933 A29 1.90349 -0.00125 0.00054 0.00827 0.00729 1.91078 A30 1.94839 0.00029 0.00935 0.01361 0.01255 1.96094 A31 1.92615 -0.00045 0.00563 -0.00462 0.00127 1.92742 A32 1.88315 -0.00014 0.00274 -0.00684 -0.00383 1.87932 A33 1.97441 -0.00081 -0.00014 0.00210 0.00101 1.97542 A34 1.85717 -0.00043 -0.00516 -0.00476 -0.01010 1.84707 A35 1.91972 0.00096 -0.00087 0.00907 0.00844 1.92816 A36 1.89895 0.00088 -0.00253 0.00441 0.00217 1.90111 A37 1.97514 -0.00106 -0.00057 0.00070 -0.00071 1.97443 A38 1.92707 -0.00044 0.00539 -0.00572 -0.00010 1.92697 A39 1.88115 0.00009 0.00355 -0.00403 -0.00024 1.88091 A40 1.91848 0.00109 -0.00079 0.00947 0.00893 1.92741 A41 1.90019 0.00088 -0.00254 0.00445 0.00213 1.90232 A42 1.85750 -0.00052 -0.00533 -0.00541 -0.01091 1.84659 A43 1.86660 0.00043 0.00141 0.00019 0.00199 1.86859 A44 1.86652 0.00029 0.00114 0.00007 0.00129 1.86781 A45 1.83730 0.00267 0.00044 0.00757 0.00606 1.84336 A46 1.90291 -0.00130 -0.00464 -0.01220 -0.01634 1.88656 A47 1.89282 -0.00033 -0.00003 0.00037 0.00065 1.89347 A48 1.90299 -0.00127 -0.00460 -0.01212 -0.01623 1.88676 A49 1.89194 -0.00033 -0.00016 0.00059 0.00074 1.89267 A50 2.02659 0.00080 0.00839 0.01539 0.02380 2.05038 D1 -1.17428 -0.00050 -0.00421 -0.01029 -0.01376 -1.18804 D2 -2.97618 0.00079 0.01818 0.02298 0.04276 -2.93342 D3 0.65408 -0.00107 -0.03155 -0.05058 -0.08286 0.57123 D4 1.93218 -0.00249 -0.02124 -0.10459 -0.12685 1.80532 D5 0.13027 -0.00120 0.00115 -0.07131 -0.07033 0.05994 D6 -2.52265 -0.00306 -0.04858 -0.14487 -0.19595 -2.71860 D7 -0.00033 -0.00013 -0.00094 -0.00497 -0.00592 -0.00625 D8 3.10536 -0.00196 -0.01847 -0.10009 -0.11504 2.99032 D9 -3.10463 0.00179 0.01736 0.09394 0.10755 -2.99708 D10 0.00105 -0.00004 -0.00017 -0.00119 -0.00157 -0.00051 D11 -1.26937 -0.00117 -0.00758 -0.01874 -0.02510 -1.29447 D12 1.00839 0.00084 0.00421 0.00673 0.01101 1.01939 D13 3.01488 0.00003 -0.00034 0.00722 0.00551 3.02039 D14 0.84376 -0.00095 -0.01048 -0.01390 -0.02309 0.82066 D15 3.12151 0.00106 0.00131 0.01157 0.01301 3.13452 D16 -1.15518 0.00025 -0.00324 0.01206 0.00751 -1.14767 D17 2.91862 -0.00280 -0.01836 -0.03294 -0.05035 2.86827 D18 -1.08681 -0.00080 -0.00656 -0.00746 -0.01425 -1.10106 D19 0.91968 -0.00161 -0.01111 -0.00697 -0.01975 0.89994 D20 -0.62043 0.00126 0.03067 0.04930 0.08034 -0.54009 D21 -2.77922 0.00095 0.02805 0.04073 0.06921 -2.71001 D22 1.48176 0.00177 0.02956 0.05256 0.08241 1.56417 D23 1.17946 -0.00038 0.00386 0.00594 0.00913 1.18860 D24 -0.97932 -0.00069 0.00125 -0.00263 -0.00200 -0.98133 D25 -3.00153 0.00013 0.00276 0.00920 0.01120 -2.99033 D26 2.99638 -0.00118 -0.01890 -0.02838 -0.04693 2.94945 D27 0.83760 -0.00149 -0.02152 -0.03695 -0.05807 0.77953 D28 -1.18461 -0.00068 -0.02001 -0.02512 -0.04486 -1.22948 D29 1.14672 0.00080 0.00798 0.02219 0.02918 1.17590 D30 -1.96096 0.00271 0.02433 0.11305 0.13804 -1.82292 D31 2.95500 -0.00083 -0.01925 -0.02245 -0.04342 2.91158 D32 -0.15268 0.00107 -0.00289 0.06841 0.06544 -0.08724 D33 -0.65583 0.00133 0.03332 0.05994 0.09412 -0.56170 D34 2.51967 0.00323 0.04967 0.15079 0.20299 2.72266 D35 -1.00724 -0.00082 -0.00464 -0.00821 -0.01266 -1.01990 D36 1.27407 0.00108 0.00572 0.01410 0.02019 1.29426 D37 -3.01319 -0.00004 0.00095 -0.00665 -0.00433 -3.01752 D38 -3.12336 -0.00098 -0.00105 -0.01107 -0.01255 -3.13590 D39 -0.84205 0.00092 0.00931 0.01125 0.02030 -0.82174 D40 1.15388 -0.00021 0.00454 -0.00950 -0.00422 1.14966 D41 1.08177 0.00090 0.00800 0.01004 0.01764 1.09941 D42 -2.92011 0.00279 0.01836 0.03236 0.05049 -2.86962 D43 -0.92418 0.00167 0.01359 0.01161 0.02597 -0.89821 D44 2.78446 -0.00110 -0.02906 -0.04715 -0.07679 2.70767 D45 -1.47627 -0.00194 -0.03067 -0.05922 -0.09032 -1.56660 D46 0.62528 -0.00143 -0.03205 -0.05706 -0.08960 0.53567 D47 1.01263 0.00045 -0.00429 -0.00671 -0.01018 1.00245 D48 3.03509 -0.00039 -0.00591 -0.01879 -0.02372 3.01137 D49 -1.14655 0.00012 -0.00729 -0.01662 -0.02299 -1.16954 D50 -0.81315 0.00159 0.02328 0.03866 0.06150 -0.75166 D51 1.20930 0.00076 0.02167 0.02658 0.04796 1.25726 D52 -2.97233 0.00126 0.02029 0.02875 0.04868 -2.92365 D53 0.00036 -0.00006 -0.00015 -0.00036 -0.00048 -0.00012 D54 -1.97307 0.00467 0.02267 0.09619 0.12295 -1.85012 D55 1.93245 0.00081 -0.01646 -0.02150 -0.03834 1.89411 D56 1.98757 -0.00456 -0.02103 -0.08945 -0.11396 1.87361 D57 0.01414 0.00018 0.00180 0.00710 0.00947 0.02361 D58 -2.36353 -0.00369 -0.03733 -0.11059 -0.15182 -2.51535 D59 -1.94225 -0.00085 0.01586 0.02101 0.03726 -1.90499 D60 2.36750 0.00388 0.03868 0.11756 0.16069 2.52819 D61 -0.01017 0.00002 -0.00045 -0.00014 -0.00060 -0.01077 D62 -1.79491 -0.00227 -0.00557 -0.04223 -0.04700 -1.84191 D63 2.65696 0.00355 0.03327 0.07876 0.11094 2.76790 D64 0.19199 -0.00157 -0.00567 -0.04219 -0.04774 0.14426 D65 1.80708 0.00198 0.00121 0.03040 0.03065 1.83773 D66 -0.17599 0.00161 0.00641 0.04248 0.04880 -0.12719 D67 -2.66456 -0.00361 -0.03432 -0.08346 -0.11571 -2.78026 D68 -0.00241 0.00007 0.00045 0.00348 0.00391 0.00150 D69 2.16109 -0.00045 0.00646 0.00370 0.01010 2.17119 D70 -2.09374 0.00003 -0.00192 0.00505 0.00320 -2.09054 D71 -2.16512 0.00051 -0.00614 0.00110 -0.00497 -2.17009 D72 -0.00162 -0.00001 -0.00012 0.00133 0.00122 -0.00040 D73 2.02674 0.00047 -0.00850 0.00267 -0.00568 2.02106 D74 2.09012 -0.00002 0.00207 -0.00077 0.00122 2.09134 D75 -2.02957 -0.00054 0.00809 -0.00054 0.00741 -2.02216 D76 -0.00120 -0.00006 -0.00029 0.00080 0.00051 -0.00070 D77 0.28603 -0.00186 -0.00972 -0.06693 -0.07637 0.20966 D78 -1.75348 -0.00117 -0.00230 -0.05096 -0.05297 -1.80645 D79 2.30799 -0.00105 -0.00970 -0.06227 -0.07215 2.23584 D80 -0.29227 0.00191 0.00953 0.06707 0.07631 -0.21596 D81 1.74719 0.00120 0.00209 0.05105 0.05283 1.80002 D82 -2.31484 0.00111 0.00942 0.06257 0.07216 -2.24268 Item Value Threshold Converged? Maximum Force 0.014791 0.000450 NO RMS Force 0.002888 0.000300 NO Maximum Displacement 0.249979 0.001800 NO RMS Displacement 0.061501 0.001200 NO Predicted change in Energy=-9.401810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845705 0.716127 -0.745006 2 6 0 0.908273 1.383493 0.025900 3 6 0 0.892457 -1.343981 0.017726 4 6 0 1.833992 -0.685259 -0.751312 5 1 0 2.473541 1.276658 -1.429595 6 1 0 2.452703 -1.248988 -1.441969 7 6 0 -0.779816 0.763094 -1.211772 8 1 0 -0.495285 1.452801 -1.985372 9 6 0 -0.812011 -0.632468 -1.233478 10 1 0 -0.543231 -1.316940 -2.015126 11 1 0 0.711552 -2.403926 -0.121124 12 1 0 0.761844 2.452463 -0.092456 13 6 0 0.410615 -0.753868 1.314676 14 1 0 -0.602814 -1.137328 1.562700 15 1 0 1.081620 -1.122644 2.124156 16 6 0 0.420296 0.790140 1.320718 17 1 0 -0.588728 1.183580 1.571469 18 1 0 1.094998 1.145404 2.133168 19 8 0 -1.906313 -1.088306 -0.476023 20 8 0 -1.865115 1.240992 -0.448504 21 6 0 -2.485619 0.079634 0.186944 22 1 0 -2.177605 0.061718 1.238361 23 1 0 -3.558264 0.101704 -0.024260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385082 0.000000 3 C 2.394679 2.727532 0.000000 4 C 1.401449 2.395986 1.382687 0.000000 5 H 1.084912 2.140080 3.385604 2.172143 0.000000 6 H 2.171608 3.386718 2.138715 1.085173 2.525762 7 C 2.667102 2.183202 2.957689 3.023531 3.300837 8 H 2.749805 2.453568 3.709477 3.394074 3.025532 9 C 3.020061 2.934197 2.230913 2.690094 3.805007 10 H 3.384314 3.683068 2.488859 2.765400 4.021258 11 H 3.377909 3.795373 1.084200 2.147284 4.285254 12 H 2.148357 1.085425 3.800288 3.380664 2.469892 13 C 2.909065 2.544979 1.504156 2.509785 3.988700 14 H 3.841360 3.316576 2.159973 3.390729 4.923933 15 H 3.492420 3.273141 2.126458 3.004278 4.508130 16 C 2.510873 1.505571 2.544640 2.910094 3.466517 17 H 3.392791 2.160963 3.316111 3.841542 4.288652 18 H 3.005283 2.128880 3.273096 3.495378 3.822419 19 O 4.172046 3.779367 2.853466 3.772017 5.068084 20 O 3.759465 2.817276 3.808366 4.181570 4.448342 21 C 4.475938 3.639298 3.669702 4.486026 5.351573 22 H 4.533103 3.569285 3.590435 4.539789 5.497929 23 H 5.486335 4.647091 4.679816 5.497667 6.303821 6 7 8 9 10 6 H 0.000000 7 C 3.814531 0.000000 8 H 4.035540 1.074761 0.000000 9 C 3.328953 1.396102 2.239198 0.000000 10 H 3.051024 2.242297 2.770316 1.073181 0.000000 11 H 2.471866 3.666566 4.450418 2.587787 2.518584 12 H 4.287298 2.546281 2.482504 3.646334 4.428124 13 C 3.466174 3.178244 4.071899 2.828894 3.509196 14 H 4.286804 3.367585 4.394217 2.849080 3.582827 15 H 3.822706 4.260207 5.099781 3.885849 4.451017 16 C 3.990133 2.802589 3.493944 3.172745 4.061530 17 H 4.924276 2.821303 3.568239 3.348972 4.372452 18 H 4.511993 3.853532 4.425592 4.258148 5.094632 19 O 4.467650 2.288669 3.275112 1.406778 2.068600 20 O 5.082374 1.410261 2.069604 2.288026 3.277910 21 C 5.367087 2.309392 3.250535 2.307738 3.251524 22 H 5.508346 2.906698 3.893298 2.908046 3.893207 23 H 6.321866 3.093121 3.879853 3.089194 3.881562 11 12 13 14 15 11 H 0.000000 12 H 4.856734 0.000000 13 C 2.207889 3.519083 0.000000 14 H 2.483363 4.181917 1.111573 0.000000 15 H 2.611497 4.218651 1.114227 1.775603 0.000000 16 C 3.516503 2.208401 1.544050 2.195550 2.177522 17 H 4.174422 2.490533 2.195071 2.320968 2.900724 18 H 4.222157 2.602460 2.178427 2.901528 2.268106 19 O 2.951275 4.450082 2.947305 2.420311 3.961043 20 O 4.475691 2.914678 3.502458 3.360766 4.570405 21 C 4.060158 4.031675 3.217868 2.630334 4.233611 22 H 4.034207 4.015855 2.714754 2.005711 3.579092 23 H 4.951655 4.918745 4.275132 3.576077 5.257685 16 17 18 19 20 16 C 0.000000 17 H 1.111666 0.000000 18 H 1.114231 1.775358 0.000000 19 O 3.488545 3.330123 4.561273 0.000000 20 O 2.925153 2.390136 3.928923 2.329825 0.000000 21 C 3.199157 2.594957 4.212419 1.462602 1.462044 22 H 2.699346 1.973339 3.561599 2.082131 2.081790 23 H 4.255802 3.540473 5.234181 2.085463 2.084398 21 22 23 21 C 0.000000 22 H 1.095752 0.000000 23 H 1.093463 1.871371 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993383 0.726019 -0.691499 2 6 0 1.081946 1.363772 0.133732 3 6 0 1.128235 -1.363118 0.096864 4 6 0 2.013477 -0.675131 -0.712360 5 1 0 2.572035 1.307678 -1.401335 6 1 0 2.608470 -1.217526 -1.439954 7 6 0 -0.653117 0.715914 -1.022213 8 1 0 -0.424777 1.419518 -1.801901 9 6 0 -0.654401 -0.679746 -1.057338 10 1 0 -0.410711 -1.350172 -1.859125 11 1 0 0.964742 -2.425627 -0.043970 12 1 0 0.905145 2.430105 0.034631 13 6 0 0.700584 -0.796977 1.423169 14 1 0 -0.289637 -1.206459 1.718771 15 1 0 1.420753 -1.157697 2.193065 16 6 0 0.675180 0.746704 1.445415 17 1 0 -0.328307 1.113950 1.751921 18 1 0 1.382600 1.109850 2.225922 19 8 0 -1.697413 -1.168383 -0.249636 20 8 0 -1.708237 1.160867 -0.199064 21 6 0 -2.268338 -0.020781 0.454821 22 1 0 -1.906134 -0.041593 1.488768 23 1 0 -3.350678 -0.021831 0.299260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8676520 1.1056744 1.0384463 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5244218278 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.009514 0.014826 0.002452 Ang= 2.04 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) = -0.416136945847E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195370 0.017486944 0.004159013 2 6 0.007973422 -0.002418806 0.000296479 3 6 0.006633191 0.002168777 -0.000254952 4 6 -0.001361911 -0.017114339 0.003550767 5 1 0.000700491 -0.001753290 -0.002366617 6 1 0.000586570 0.001722680 -0.002506428 7 6 -0.010491899 -0.009643136 -0.007684400 8 1 0.002869140 0.002250805 0.004634496 9 6 -0.008864792 0.010502409 -0.006452632 10 1 0.003361731 -0.002658659 0.004844436 11 1 -0.000686069 -0.002116256 0.001516671 12 1 -0.000827132 0.001814248 0.001495813 13 6 0.000164841 0.000074118 0.000884003 14 1 0.001749674 -0.000012913 -0.000521178 15 1 -0.001201670 -0.000138230 -0.001276618 16 6 0.000488715 -0.000050511 0.000887742 17 1 0.001874317 0.000152664 -0.000289502 18 1 -0.001178359 0.000051839 -0.001470845 19 8 -0.001853707 0.001559236 0.004011882 20 8 -0.001644088 -0.001965069 0.003760034 21 6 0.004934399 0.000181603 -0.009064193 22 1 -0.001864972 -0.000056657 0.002287233 23 1 -0.000166526 -0.000037458 -0.000441204 ------------------------------------------------------------------- Cartesian Forces: Max 0.017486944 RMS 0.004701573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011661043 RMS 0.001869369 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= -1.03D-02 DEPred=-9.40D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 1.4270D+00 2.0392D+00 Trust test= 1.09D+00 RLast= 6.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00543 0.01206 0.01394 0.01661 Eigenvalues --- 0.01681 0.01805 0.02239 0.02456 0.02897 Eigenvalues --- 0.03023 0.03372 0.03460 0.03953 0.04504 Eigenvalues --- 0.04826 0.05232 0.07002 0.07025 0.07527 Eigenvalues --- 0.07661 0.07956 0.08384 0.08450 0.08525 Eigenvalues --- 0.10205 0.10451 0.10602 0.11395 0.11446 Eigenvalues --- 0.11616 0.12596 0.12853 0.15073 0.15194 Eigenvalues --- 0.15905 0.19537 0.19936 0.22881 0.24963 Eigenvalues --- 0.25733 0.27665 0.28620 0.32967 0.33458 Eigenvalues --- 0.33935 0.34178 0.34256 0.34273 0.34295 Eigenvalues --- 0.34311 0.34344 0.34504 0.34881 0.35176 Eigenvalues --- 0.36068 0.38280 0.41110 0.42999 0.47155 Eigenvalues --- 0.567881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.85421144D-03 EMin= 3.38341109D-03 Quartic linear search produced a step of 0.39913. Iteration 1 RMS(Cart)= 0.05563557 RMS(Int)= 0.00261814 Iteration 2 RMS(Cart)= 0.00262415 RMS(Int)= 0.00140897 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00140897 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140897 Iteration 1 RMS(Cart)= 0.00006446 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001136 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61743 -0.00330 -0.02643 -0.00279 -0.02842 2.58901 R2 2.64835 0.01166 0.00967 0.03573 0.04681 2.69516 R3 2.05019 0.00099 0.00312 0.00450 0.00762 2.05781 R4 4.12565 0.00811 0.00000 0.00000 0.00000 4.12565 R5 2.05116 0.00174 -0.00149 0.00776 0.00627 2.05743 R6 2.84512 -0.00098 -0.00376 0.00306 -0.00083 2.84428 R7 2.61290 -0.00288 -0.02705 -0.00030 -0.02681 2.58609 R8 4.21581 0.00671 0.00000 0.00000 0.00000 4.21581 R9 2.04884 0.00199 -0.00025 0.00867 0.00842 2.05726 R10 2.84244 -0.00090 -0.00422 0.00357 -0.00078 2.84166 R11 2.05068 0.00103 0.00307 0.00468 0.00775 2.05843 R12 2.03100 -0.00113 0.00007 -0.00434 -0.00427 2.02673 R13 2.63825 -0.00256 -0.02027 -0.02244 -0.04264 2.59562 R14 2.66501 0.00080 0.01123 0.00142 0.01300 2.67801 R15 2.02802 -0.00099 -0.00101 -0.00387 -0.00488 2.02314 R16 2.65842 0.00117 0.00982 0.00221 0.01245 2.67087 R17 2.10057 -0.00171 -0.00137 -0.00440 -0.00577 2.09480 R18 2.10558 -0.00161 -0.00003 -0.00391 -0.00394 2.10164 R19 2.91783 0.00046 -0.00187 -0.00047 -0.00267 2.91516 R20 2.10074 -0.00171 -0.00131 -0.00445 -0.00576 2.09498 R21 2.10559 -0.00177 0.00000 -0.00452 -0.00452 2.10107 R22 2.76392 -0.00508 -0.00182 -0.01009 -0.01281 2.75111 R23 2.76286 -0.00505 -0.00232 -0.01002 -0.01326 2.74960 R24 2.07067 0.00167 -0.00429 0.00602 0.00173 2.07240 R25 2.06635 0.00025 -0.00569 0.00100 -0.00469 2.06165 A1 2.06991 -0.00113 0.00204 -0.00731 -0.00574 2.06417 A2 2.08740 0.00309 0.01126 0.02378 0.03357 2.12097 A3 2.11605 -0.00202 -0.01699 -0.01593 -0.03387 2.08217 A4 1.64173 -0.00002 -0.01927 -0.00068 -0.01937 1.62236 A5 2.10033 0.00013 0.00659 0.00893 0.01476 2.11510 A6 2.10382 0.00028 0.01735 0.00018 0.01590 2.11972 A7 1.68478 0.00016 -0.01048 0.00536 -0.00542 1.67936 A8 1.69607 0.00019 -0.01708 0.01259 -0.00355 1.69252 A9 2.02437 -0.00052 -0.00443 -0.01498 -0.02083 2.00354 A10 1.62720 -0.00003 -0.01811 -0.00205 -0.01968 1.60752 A11 2.10382 0.00015 0.00636 0.00863 0.01396 2.11778 A12 2.10691 0.00021 0.01810 0.00087 0.01727 2.12418 A13 1.68353 0.00014 -0.01640 0.00719 -0.00939 1.67414 A14 1.68476 0.00023 -0.01608 0.01025 -0.00499 1.67977 A15 2.02697 -0.00047 -0.00459 -0.01425 -0.02064 2.00633 A16 2.07097 -0.00116 0.00273 -0.00697 -0.00495 2.06602 A17 2.11479 -0.00197 -0.01692 -0.01612 -0.03383 2.08096 A18 2.08833 0.00306 0.01077 0.02333 0.03286 2.12120 A19 1.59179 -0.00352 -0.05110 -0.06309 -0.11087 1.48092 A20 1.88673 -0.00022 0.00573 0.00211 0.00771 1.89444 A21 1.76392 0.00239 -0.01654 0.02532 0.00925 1.77317 A22 2.26061 0.00313 0.03362 0.03010 0.05957 2.32018 A23 1.95610 -0.00131 0.00473 -0.01068 -0.01203 1.94406 A24 1.90647 -0.00078 0.00274 0.00487 0.00637 1.91284 A25 1.86761 0.00061 -0.00177 0.00389 0.00206 1.86967 A26 1.58452 -0.00405 -0.04825 -0.06879 -0.11289 1.47163 A27 1.76093 0.00214 -0.01352 0.02385 0.01083 1.77177 A28 2.26933 0.00303 0.03313 0.03001 0.05755 2.32689 A29 1.91078 -0.00080 0.00291 0.00615 0.00756 1.91834 A30 1.96094 -0.00129 0.00501 -0.00991 -0.01093 1.95000 A31 1.92742 -0.00056 0.00051 -0.00196 -0.00148 1.92594 A32 1.87932 -0.00049 -0.00153 -0.00274 -0.00425 1.87507 A33 1.97542 0.00067 0.00040 -0.00043 -0.00008 1.97534 A34 1.84707 -0.00009 -0.00403 -0.00445 -0.00852 1.83855 A35 1.92816 -0.00009 0.00337 0.00481 0.00813 1.93629 A36 1.90111 0.00051 0.00086 0.00439 0.00533 1.90644 A37 1.97443 0.00075 -0.00028 0.00017 -0.00018 1.97425 A38 1.92697 -0.00057 -0.00004 -0.00149 -0.00153 1.92545 A39 1.88091 -0.00054 -0.00010 -0.00362 -0.00372 1.87719 A40 1.92741 -0.00013 0.00356 0.00593 0.00946 1.93687 A41 1.90232 0.00055 0.00085 0.00393 0.00484 1.90716 A42 1.84659 -0.00011 -0.00436 -0.00546 -0.00986 1.83673 A43 1.86859 0.00024 0.00079 -0.00310 -0.00370 1.86489 A44 1.86781 0.00039 0.00051 -0.00168 -0.00271 1.86510 A45 1.84336 0.00132 0.00242 0.01344 0.01308 1.85644 A46 1.88656 0.00008 -0.00652 0.00247 -0.00314 1.88342 A47 1.89347 -0.00020 0.00026 -0.00254 -0.00201 1.89146 A48 1.88676 0.00021 -0.00648 0.00375 -0.00179 1.88497 A49 1.89267 -0.00015 0.00029 -0.00178 -0.00123 1.89145 A50 2.05038 -0.00100 0.00950 -0.01248 -0.00302 2.04736 D1 -1.18804 -0.00006 -0.00549 0.00026 -0.00497 -1.19301 D2 -2.93342 -0.00026 0.01707 -0.00718 0.01090 -2.92252 D3 0.57123 0.00020 -0.03307 0.01467 -0.01846 0.55277 D4 1.80532 -0.00074 -0.05063 0.00290 -0.04859 1.75673 D5 0.05994 -0.00094 -0.02807 -0.00453 -0.03273 0.02721 D6 -2.71860 -0.00047 -0.07821 0.01732 -0.06208 -2.78068 D7 -0.00625 -0.00004 -0.00236 0.00007 -0.00228 -0.00854 D8 2.99032 -0.00027 -0.04591 0.00401 -0.03964 2.95067 D9 -2.99708 0.00019 0.04293 -0.00614 0.03444 -2.96265 D10 -0.00051 -0.00003 -0.00062 -0.00220 -0.00292 -0.00344 D11 -1.29447 -0.00051 -0.01002 0.00199 -0.00882 -1.30328 D12 1.01939 0.00123 0.00439 0.00664 0.01124 1.03063 D13 3.02039 0.00136 0.00220 0.02421 0.02551 3.04590 D14 0.82066 -0.00036 -0.00922 0.01178 0.00216 0.82282 D15 3.13452 0.00138 0.00519 0.01643 0.02221 -3.12645 D16 -1.14767 0.00151 0.00300 0.03400 0.03648 -1.11118 D17 2.86827 -0.00082 -0.02010 -0.00009 -0.02092 2.84735 D18 -1.10106 0.00092 -0.00569 0.00457 -0.00086 -1.10192 D19 0.89994 0.00104 -0.00788 0.02214 0.01341 0.91335 D20 -0.54009 -0.00077 0.03207 -0.01914 0.01288 -0.52721 D21 -2.71001 -0.00072 0.02762 -0.02592 0.00172 -2.70829 D22 1.56417 0.00002 0.03289 -0.01660 0.01628 1.58045 D23 1.18860 -0.00061 0.00365 -0.01213 -0.00891 1.17969 D24 -0.98133 -0.00056 -0.00080 -0.01891 -0.02007 -1.00139 D25 -2.99033 0.00018 0.00447 -0.00959 -0.00550 -2.99583 D26 2.94945 -0.00044 -0.01873 -0.00282 -0.02129 2.92817 D27 0.77953 -0.00039 -0.02318 -0.00960 -0.03245 0.74708 D28 -1.22948 0.00034 -0.01791 -0.00028 -0.01788 -1.24736 D29 1.17590 0.00018 0.01165 -0.00094 0.01026 1.18616 D30 -1.82292 0.00082 0.05510 -0.00151 0.05427 -1.76865 D31 2.91158 0.00035 -0.01733 0.00758 -0.01089 2.90069 D32 -0.08724 0.00099 0.02612 0.00702 0.03312 -0.05412 D33 -0.56170 -0.00010 0.03757 -0.01186 0.02586 -0.53584 D34 2.72266 0.00055 0.08102 -0.01242 0.06988 2.79254 D35 -1.01990 -0.00116 -0.00505 -0.00832 -0.01361 -1.03351 D36 1.29426 0.00058 0.00806 -0.00395 0.00563 1.29989 D37 -3.01752 -0.00140 -0.00173 -0.02656 -0.02737 -3.04489 D38 -3.13590 -0.00133 -0.00501 -0.01770 -0.02355 3.12374 D39 -0.82174 0.00041 0.00810 -0.01334 -0.00431 -0.82605 D40 1.14966 -0.00157 -0.00168 -0.03595 -0.03731 1.11235 D41 1.09941 -0.00092 0.00704 -0.00638 0.00012 1.09953 D42 -2.86962 0.00082 0.02015 -0.00201 0.01935 -2.85026 D43 -0.89821 -0.00116 0.01037 -0.02462 -0.01365 -0.91186 D44 2.70767 0.00057 -0.03065 0.01482 -0.01596 2.69171 D45 -1.56660 -0.00010 -0.03605 0.00696 -0.02920 -1.59579 D46 0.53567 0.00062 -0.03576 0.01032 -0.02549 0.51019 D47 1.00245 0.00042 -0.00406 0.01076 0.00722 1.00967 D48 3.01137 -0.00025 -0.00947 0.00290 -0.00602 3.00536 D49 -1.16954 0.00048 -0.00918 0.00626 -0.00231 -1.17185 D50 -0.75166 0.00025 0.02454 0.00023 0.02440 -0.72726 D51 1.25726 -0.00042 0.01914 -0.00763 0.01116 1.26843 D52 -2.92365 0.00030 0.01943 -0.00427 0.01487 -2.90878 D53 -0.00012 0.00002 -0.00019 0.00148 0.00134 0.00122 D54 -1.85012 0.00350 0.04907 0.07869 0.13183 -1.71829 D55 1.89411 0.00241 -0.01530 0.03344 0.01821 1.91232 D56 1.87361 -0.00335 -0.04548 -0.06854 -0.11776 1.75585 D57 0.02361 0.00012 0.00378 0.00866 0.01274 0.03635 D58 -2.51535 -0.00096 -0.06060 -0.03659 -0.10088 -2.61623 D59 -1.90499 -0.00227 0.01487 -0.03112 -0.01626 -1.92126 D60 2.52819 0.00120 0.06414 0.04609 0.11423 2.64242 D61 -0.01077 0.00012 -0.00024 0.00084 0.00061 -0.01016 D62 -1.84191 -0.00165 -0.01876 -0.06499 -0.08295 -1.92487 D63 2.76790 0.00154 0.04428 -0.00355 0.03767 2.80557 D64 0.14426 -0.00107 -0.01905 -0.04900 -0.06745 0.07681 D65 1.83773 0.00229 0.01223 0.06525 0.07669 1.91442 D66 -0.12719 0.00090 0.01948 0.04767 0.06650 -0.06070 D67 -2.78026 -0.00157 -0.04618 -0.00285 -0.04528 -2.82555 D68 0.00150 0.00003 0.00156 0.00519 0.00672 0.00822 D69 2.17119 -0.00026 0.00403 0.00793 0.01192 2.18311 D70 -2.09054 -0.00015 0.00128 0.00695 0.00819 -2.08234 D71 -2.17009 0.00034 -0.00198 0.00437 0.00239 -2.16769 D72 -0.00040 0.00005 0.00049 0.00711 0.00760 0.00720 D73 2.02106 0.00016 -0.00227 0.00613 0.00387 2.02493 D74 2.09134 0.00019 0.00049 0.00448 0.00497 2.09631 D75 -2.02216 -0.00010 0.00296 0.00722 0.01017 -2.01199 D76 -0.00070 0.00001 0.00020 0.00624 0.00644 0.00574 D77 0.20966 -0.00129 -0.03048 -0.07479 -0.10449 0.10517 D78 -1.80645 -0.00222 -0.02114 -0.08691 -0.10745 -1.91390 D79 2.23584 -0.00088 -0.02880 -0.07121 -0.10017 2.13567 D80 -0.21596 0.00133 0.03046 0.07516 0.10488 -0.11107 D81 1.80002 0.00218 0.02109 0.08641 0.10693 1.90695 D82 -2.24268 0.00097 0.02880 0.07210 0.10110 -2.14158 Item Value Threshold Converged? Maximum Force 0.011376 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.334363 0.001800 NO RMS Displacement 0.056063 0.001200 NO Predicted change in Energy=-3.619053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829863 0.730138 -0.765845 2 6 0 0.927379 1.383280 0.031616 3 6 0 0.911329 -1.342108 0.024130 4 6 0 1.816899 -0.696005 -0.772915 5 1 0 2.420584 1.261395 -1.510569 6 1 0 2.395945 -1.229479 -1.525665 7 6 0 -0.773735 0.749688 -1.181289 8 1 0 -0.424886 1.483967 -1.880856 9 6 0 -0.806566 -0.623267 -1.204315 10 1 0 -0.469963 -1.354310 -1.910330 11 1 0 0.702617 -2.403220 -0.100979 12 1 0 0.754205 2.453153 -0.072053 13 6 0 0.440645 -0.751977 1.324685 14 1 0 -0.565364 -1.139811 1.582256 15 1 0 1.114941 -1.128630 2.124881 16 6 0 0.455411 0.790570 1.332137 17 1 0 -0.540981 1.195667 1.600711 18 1 0 1.140965 1.147135 2.131552 19 8 0 -1.907267 -1.091154 -0.451228 20 8 0 -1.864341 1.238530 -0.419774 21 6 0 -2.544525 0.078606 0.136127 22 1 0 -2.354543 0.059628 1.216045 23 1 0 -3.585819 0.102304 -0.188498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370042 0.000000 3 C 2.400410 2.725446 0.000000 4 C 1.426219 2.400404 1.368498 0.000000 5 H 1.088944 2.150082 3.378073 2.177150 0.000000 6 H 2.176666 3.377620 2.149100 1.089275 2.491042 7 C 2.636607 2.183201 2.944161 2.994692 3.251760 8 H 2.625910 2.344421 3.660757 3.317440 2.878081 9 C 2.995784 2.925803 2.230913 2.659693 3.749699 10 H 3.308167 3.635673 2.377026 2.637578 3.918799 11 H 3.395682 3.795481 1.088656 2.146556 4.285762 12 H 2.146431 1.088744 3.799729 3.396722 2.503284 13 C 2.914946 2.543277 1.503742 2.509409 4.001561 14 H 3.840235 3.316437 2.156224 3.379197 4.924149 15 H 3.510332 3.275154 2.121364 3.012828 4.542403 16 C 2.508845 1.505129 2.543042 2.914584 3.487773 17 H 3.382042 2.157160 3.321914 3.843452 4.295957 18 H 3.007221 2.123938 3.269601 3.505707 3.862062 19 O 4.169200 3.793571 2.869394 3.758861 5.038549 20 O 3.745046 2.831679 3.815899 4.173566 4.421644 21 C 4.513681 3.710420 3.738167 4.521990 5.363106 22 H 4.678325 3.731748 3.748526 4.682720 5.628544 23 H 5.482437 4.696627 4.728200 5.492558 6.258453 6 7 8 9 10 6 H 0.000000 7 C 3.752674 0.000000 8 H 3.930144 1.072500 0.000000 9 C 3.275184 1.373540 2.245846 0.000000 10 H 2.894301 2.247351 2.838788 1.070599 0.000000 11 H 2.504945 3.645204 4.421476 2.581320 2.397688 12 H 4.286032 2.542990 2.366717 3.630755 4.401661 13 C 3.489369 3.163798 4.003009 2.822754 3.414283 14 H 4.293782 3.354221 4.347079 2.844288 3.500467 15 H 3.870094 4.245696 5.024208 3.877000 4.341173 16 C 4.001663 2.798175 3.402801 3.166246 3.996301 17 H 4.927585 2.827117 3.495412 3.353689 4.339912 18 H 4.538558 3.846941 4.320274 4.249142 5.018877 19 O 4.437474 2.281793 3.297353 1.413365 2.064963 20 O 5.046196 1.417142 2.065680 2.280500 3.299828 21 C 5.374093 2.306866 3.245941 2.304324 3.247313 22 H 5.634350 2.953362 3.917029 2.953087 3.914726 23 H 6.272412 3.051647 3.842468 3.046733 3.846425 11 12 13 14 15 11 H 0.000000 12 H 4.856732 0.000000 13 C 2.197214 3.510278 0.000000 14 H 2.457083 4.169819 1.108518 0.000000 15 H 2.597892 4.217323 1.112141 1.765784 0.000000 16 C 3.509306 2.196636 1.542636 2.197934 2.178704 17 H 4.170644 2.461080 2.198430 2.335678 2.901584 18 H 4.216795 2.590587 2.179016 2.905754 2.275924 19 O 2.942054 4.448518 2.963375 2.436827 3.971332 20 O 4.466905 2.907404 3.509730 3.369268 4.577645 21 C 4.093850 4.069820 3.318700 2.737317 4.336387 22 H 4.140821 4.129464 2.912658 2.184931 3.778261 23 H 4.967493 4.937191 4.385422 3.715046 5.381827 16 17 18 19 20 16 C 0.000000 17 H 1.108617 0.000000 18 H 1.111839 1.764395 0.000000 19 O 3.507638 3.362550 4.579564 0.000000 20 O 2.941277 2.415673 3.943282 2.330291 0.000000 21 C 3.307106 2.721584 4.325079 1.455823 1.455026 22 H 2.905786 2.174295 3.773513 2.074646 2.075093 23 H 4.372366 3.696992 5.368127 2.076272 2.075568 21 22 23 21 C 0.000000 22 H 1.096666 0.000000 23 H 1.090979 1.868316 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977108 0.728126 -0.721135 2 6 0 1.103374 1.362433 0.122226 3 6 0 1.141914 -1.362717 0.111207 4 6 0 1.992556 -0.697983 -0.729818 5 1 0 2.518350 1.271642 -1.494081 6 1 0 2.543199 -1.219212 -1.511888 7 6 0 -0.644116 0.695274 -1.003626 8 1 0 -0.346179 1.436856 -1.718852 9 6 0 -0.650389 -0.678051 -1.027150 10 1 0 -0.335466 -1.401735 -1.750535 11 1 0 0.948544 -2.427760 -0.004826 12 1 0 0.903616 2.428645 0.029208 13 6 0 0.726193 -0.782966 1.434954 14 1 0 -0.257387 -1.191206 1.742723 15 1 0 1.447778 -1.146368 2.199226 16 6 0 0.710218 0.759560 1.444113 17 1 0 -0.279187 1.144277 1.763650 18 1 0 1.428220 1.129454 2.208205 19 8 0 -1.701700 -1.168524 -0.219819 20 8 0 -1.704207 1.161532 -0.186862 21 6 0 -2.331709 -0.012223 0.401048 22 1 0 -2.086695 -0.027974 1.469878 23 1 0 -3.388434 -0.009395 0.129827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8747327 1.0991624 1.0300136 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3677516633 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004618 -0.001515 0.001167 Ang= 0.57 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) = -0.750948910587E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003809956 0.002799103 -0.000759756 2 6 0.013282114 0.005638563 0.009036161 3 6 0.011099848 -0.006058667 0.007115492 4 6 0.003458881 -0.003071689 -0.000784632 5 1 -0.000735618 -0.001270981 0.000903905 6 1 -0.000775287 0.001252256 0.000931464 7 6 -0.019525479 0.001185700 -0.010353307 8 1 0.000525086 0.001089732 0.001134685 9 6 -0.017038057 0.000056192 -0.009123116 10 1 0.001073240 -0.001531180 0.001358206 11 1 0.000920753 -0.001117410 0.001050679 12 1 0.000477785 0.001303420 0.000818864 13 6 0.000296323 0.000946143 0.000765289 14 1 -0.000104892 0.000552764 -0.000717993 15 1 -0.000179201 0.000074670 -0.000206662 16 6 0.000072257 -0.001015203 0.000638707 17 1 -0.000081854 -0.000584215 -0.000661293 18 1 0.000021404 -0.000070077 -0.000357641 19 8 0.001515553 0.000623461 -0.000324185 20 8 0.001845697 -0.000870881 -0.000529645 21 6 0.004530367 0.000011246 -0.001131138 22 1 -0.001961243 0.000008335 0.001538336 23 1 -0.002527636 0.000048717 -0.000342420 ------------------------------------------------------------------- Cartesian Forces: Max 0.019525479 RMS 0.004623857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019287451 RMS 0.002293428 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.35D-03 DEPred=-3.62D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.4000D+00 1.4258D+00 Trust test= 9.25D-01 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00536 0.01265 0.01341 0.01658 Eigenvalues --- 0.01699 0.01796 0.02187 0.02280 0.02827 Eigenvalues --- 0.02895 0.03312 0.03347 0.04161 0.04446 Eigenvalues --- 0.04809 0.05207 0.06852 0.07104 0.07264 Eigenvalues --- 0.07723 0.07955 0.08012 0.08403 0.08485 Eigenvalues --- 0.10169 0.10582 0.10702 0.11489 0.11698 Eigenvalues --- 0.11762 0.12955 0.13167 0.14839 0.15079 Eigenvalues --- 0.15861 0.19574 0.19997 0.23654 0.25139 Eigenvalues --- 0.25737 0.27768 0.28680 0.33279 0.33403 Eigenvalues --- 0.34051 0.34096 0.34256 0.34273 0.34295 Eigenvalues --- 0.34313 0.34347 0.34393 0.35175 0.35288 Eigenvalues --- 0.36342 0.38400 0.41166 0.43117 0.45797 Eigenvalues --- 0.562971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04923358D-03 EMin= 3.37080849D-03 Quartic linear search produced a step of 0.11530. Iteration 1 RMS(Cart)= 0.01824223 RMS(Int)= 0.00032969 Iteration 2 RMS(Cart)= 0.00026230 RMS(Int)= 0.00021076 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021076 Iteration 1 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58901 0.00292 -0.00328 0.00567 0.00249 2.59150 R2 2.69516 0.00367 0.00540 0.00465 0.01023 2.70539 R3 2.05781 -0.00164 0.00088 -0.00465 -0.00377 2.05403 R4 4.12565 0.01929 0.00000 0.00000 0.00000 4.12565 R5 2.05743 0.00113 0.00072 0.00367 0.00439 2.06182 R6 2.84428 0.00013 -0.00010 -0.00115 -0.00126 2.84302 R7 2.58609 0.00261 -0.00309 0.00422 0.00120 2.58729 R8 4.21581 0.01746 0.00000 0.00000 0.00000 4.21581 R9 2.05726 0.00079 0.00097 0.00279 0.00376 2.06103 R10 2.84166 0.00024 -0.00009 -0.00110 -0.00119 2.84047 R11 2.05843 -0.00167 0.00089 -0.00475 -0.00386 2.05457 R12 2.02673 0.00018 -0.00049 0.00075 0.00025 2.02698 R13 2.59562 0.00470 -0.00492 0.02781 0.02287 2.61848 R14 2.67801 -0.00214 0.00150 -0.00385 -0.00231 2.67570 R15 2.02314 0.00049 -0.00056 0.00164 0.00108 2.02422 R16 2.67087 -0.00169 0.00144 -0.00278 -0.00129 2.66958 R17 2.09480 -0.00027 -0.00067 -0.00157 -0.00223 2.09256 R18 2.10164 -0.00028 -0.00045 -0.00147 -0.00192 2.09972 R19 2.91516 -0.00055 -0.00031 -0.00508 -0.00540 2.90975 R20 2.09498 -0.00030 -0.00066 -0.00168 -0.00234 2.09264 R21 2.10107 -0.00027 -0.00052 -0.00143 -0.00195 2.09912 R22 2.75111 0.00036 -0.00148 -0.00106 -0.00265 2.74846 R23 2.74960 0.00029 -0.00153 -0.00132 -0.00297 2.74663 R24 2.07240 0.00117 0.00020 0.00356 0.00376 2.07616 R25 2.06165 0.00252 -0.00054 0.00747 0.00693 2.06858 A1 2.06417 -0.00009 -0.00066 -0.00188 -0.00256 2.06162 A2 2.12097 0.00058 0.00387 0.00658 0.01039 2.13136 A3 2.08217 -0.00044 -0.00391 -0.00509 -0.00901 2.07317 A4 1.62236 0.00235 -0.00223 0.02024 0.01795 1.64031 A5 2.11510 0.00073 0.00170 0.00207 0.00362 2.11872 A6 2.11972 -0.00130 0.00183 -0.00387 -0.00209 2.11763 A7 1.67936 -0.00050 -0.00063 0.00980 0.00911 1.68847 A8 1.69252 -0.00128 -0.00041 -0.00919 -0.00953 1.68299 A9 2.00354 0.00035 -0.00240 -0.00506 -0.00750 1.99605 A10 1.60752 0.00239 -0.00227 0.01852 0.01617 1.62370 A11 2.11778 0.00069 0.00161 0.00104 0.00243 2.12021 A12 2.12418 -0.00124 0.00199 -0.00271 -0.00077 2.12341 A13 1.67414 -0.00043 -0.00108 0.01538 0.01426 1.68840 A14 1.67977 -0.00122 -0.00057 -0.01057 -0.01108 1.66870 A15 2.00633 0.00031 -0.00238 -0.00504 -0.00747 1.99887 A16 2.06602 0.00000 -0.00057 -0.00170 -0.00232 2.06370 A17 2.08096 -0.00042 -0.00390 -0.00485 -0.00876 2.07220 A18 2.12120 0.00048 0.00379 0.00608 0.00982 2.13101 A19 1.48092 0.00015 -0.01278 -0.01691 -0.02908 1.45184 A20 1.89444 -0.00185 0.00089 -0.00609 -0.00518 1.88926 A21 1.77317 0.00133 0.00107 0.00215 0.00331 1.77649 A22 2.32018 0.00086 0.00687 0.01575 0.02192 2.34210 A23 1.94406 -0.00027 -0.00139 -0.00120 -0.00309 1.94097 A24 1.91284 -0.00023 0.00073 -0.00317 -0.00266 1.91019 A25 1.86967 -0.00064 0.00024 -0.00066 -0.00039 1.86928 A26 1.47163 -0.00069 -0.01302 -0.02500 -0.03731 1.43433 A27 1.77177 0.00105 0.00125 0.00122 0.00259 1.77436 A28 2.32689 0.00094 0.00664 0.01655 0.02231 2.34920 A29 1.91834 -0.00053 0.00087 -0.00382 -0.00320 1.91514 A30 1.95000 -0.00015 -0.00126 -0.00064 -0.00252 1.94749 A31 1.92594 -0.00055 -0.00017 -0.00648 -0.00669 1.91925 A32 1.87507 -0.00025 -0.00049 0.00371 0.00319 1.87826 A33 1.97534 0.00119 -0.00001 0.00103 0.00105 1.97639 A34 1.83855 0.00041 -0.00098 0.00458 0.00362 1.84217 A35 1.93629 -0.00010 0.00094 -0.00664 -0.00577 1.93052 A36 1.90644 -0.00078 0.00061 0.00460 0.00523 1.91166 A37 1.97425 0.00129 -0.00002 0.00170 0.00171 1.97596 A38 1.92545 -0.00053 -0.00018 -0.00547 -0.00567 1.91977 A39 1.87719 -0.00039 -0.00043 0.00144 0.00099 1.87819 A40 1.93687 -0.00018 0.00109 -0.00630 -0.00526 1.93161 A41 1.90716 -0.00074 0.00056 0.00395 0.00452 1.91168 A42 1.83673 0.00048 -0.00114 0.00535 0.00423 1.84095 A43 1.86489 0.00010 -0.00043 0.00224 0.00144 1.86633 A44 1.86510 0.00014 -0.00031 0.00261 0.00187 1.86697 A45 1.85644 0.00059 0.00151 0.00597 0.00692 1.86336 A46 1.88342 0.00044 -0.00036 0.00792 0.00762 1.89104 A47 1.89146 0.00000 -0.00023 -0.00274 -0.00288 1.88858 A48 1.88497 0.00049 -0.00021 0.00817 0.00804 1.89301 A49 1.89145 -0.00004 -0.00014 -0.00279 -0.00285 1.88860 A50 2.04736 -0.00130 -0.00035 -0.01460 -0.01495 2.03242 D1 -1.19301 0.00002 -0.00057 0.00620 0.00564 -1.18736 D2 -2.92252 -0.00096 0.00126 -0.01823 -0.01698 -2.93951 D3 0.55277 -0.00022 -0.00213 0.00746 0.00533 0.55810 D4 1.75673 0.00025 -0.00560 0.00335 -0.00231 1.75442 D5 0.02721 -0.00073 -0.00377 -0.02109 -0.02493 0.00228 D6 -2.78068 0.00001 -0.00716 0.00461 -0.00262 -2.78330 D7 -0.00854 -0.00003 -0.00026 0.00007 -0.00019 -0.00873 D8 2.95067 0.00038 -0.00457 -0.00214 -0.00651 2.94416 D9 -2.96265 -0.00037 0.00397 0.00155 0.00532 -2.95733 D10 -0.00344 0.00003 -0.00034 -0.00066 -0.00100 -0.00444 D11 -1.30328 -0.00124 -0.00102 -0.01530 -0.01667 -1.31996 D12 1.03063 -0.00062 0.00130 -0.00599 -0.00468 1.02595 D13 3.04590 -0.00097 0.00294 -0.01091 -0.00812 3.03778 D14 0.82282 -0.00019 0.00025 -0.00870 -0.00861 0.81421 D15 -3.12645 0.00043 0.00256 0.00061 0.00339 -3.12307 D16 -1.11118 0.00008 0.00421 -0.00430 -0.00005 -1.11124 D17 2.84735 -0.00016 -0.00241 -0.01368 -0.01634 2.83102 D18 -1.10192 0.00046 -0.00010 -0.00437 -0.00434 -1.10626 D19 0.91335 0.00011 0.00155 -0.00928 -0.00778 0.90557 D20 -0.52721 -0.00008 0.00148 -0.00893 -0.00746 -0.53467 D21 -2.70829 -0.00039 0.00020 0.00238 0.00259 -2.70570 D22 1.58045 -0.00047 0.00188 -0.00193 -0.00003 1.58042 D23 1.17969 0.00164 -0.00103 0.00853 0.00743 1.18712 D24 -1.00139 0.00132 -0.00231 0.01985 0.01749 -0.98391 D25 -2.99583 0.00124 -0.00063 0.01553 0.01486 -2.98098 D26 2.92817 0.00052 -0.00245 0.01396 0.01146 2.93963 D27 0.74708 0.00021 -0.00374 0.02527 0.02152 0.76860 D28 -1.24736 0.00013 -0.00206 0.02096 0.01889 -1.22846 D29 1.18616 0.00012 0.00118 -0.00818 -0.00702 1.17914 D30 -1.76865 -0.00020 0.00626 -0.00470 0.00161 -1.76704 D31 2.90069 0.00118 -0.00126 0.02155 0.02028 2.92096 D32 -0.05412 0.00087 0.00382 0.02504 0.02891 -0.02521 D33 -0.53584 0.00021 0.00298 -0.00700 -0.00401 -0.53985 D34 2.79254 -0.00010 0.00806 -0.00352 0.00462 2.79716 D35 -1.03351 0.00057 -0.00157 0.00405 0.00247 -1.03104 D36 1.29989 0.00124 0.00065 0.01319 0.01424 1.31413 D37 -3.04489 0.00094 -0.00316 0.00800 0.00504 -3.03986 D38 3.12374 -0.00043 -0.00271 -0.00133 -0.00431 3.11943 D39 -0.82605 0.00024 -0.00050 0.00780 0.00747 -0.81859 D40 1.11235 -0.00006 -0.00430 0.00262 -0.00174 1.11061 D41 1.09953 -0.00046 0.00001 0.00295 0.00282 1.10235 D42 -2.85026 0.00021 0.00223 0.01208 0.01460 -2.83567 D43 -0.91186 -0.00010 -0.00157 0.00690 0.00539 -0.90647 D44 2.69171 0.00049 -0.00184 -0.00659 -0.00845 2.68326 D45 -1.59579 0.00055 -0.00337 -0.00246 -0.00586 -1.60165 D46 0.51019 0.00015 -0.00294 0.00648 0.00355 0.51374 D47 1.00967 -0.00136 0.00083 -0.02143 -0.02052 0.98916 D48 3.00536 -0.00129 -0.00069 -0.01730 -0.01793 2.98743 D49 -1.17185 -0.00170 -0.00027 -0.00836 -0.00852 -1.18036 D50 -0.72726 -0.00034 0.00281 -0.03251 -0.02968 -0.75694 D51 1.26843 -0.00027 0.00129 -0.02837 -0.02709 1.24133 D52 -2.90878 -0.00068 0.00171 -0.01943 -0.01768 -2.92646 D53 0.00122 0.00002 0.00015 0.00111 0.00127 0.00249 D54 -1.71829 0.00122 0.01520 0.03046 0.04631 -1.67198 D55 1.91232 0.00067 0.00210 0.00046 0.00262 1.91494 D56 1.75585 -0.00119 -0.01358 -0.02161 -0.03580 1.72006 D57 0.03635 0.00002 0.00147 0.00773 0.00924 0.04558 D58 -2.61623 -0.00053 -0.01163 -0.02226 -0.03445 -2.65068 D59 -1.92126 -0.00049 -0.00188 0.00321 0.00128 -1.91997 D60 2.64242 0.00071 0.01317 0.03255 0.04632 2.68874 D61 -0.01016 0.00017 0.00007 0.00256 0.00263 -0.00753 D62 -1.92487 0.00105 -0.00956 -0.01341 -0.02277 -1.94764 D63 2.80557 0.00042 0.00434 0.00446 0.00828 2.81385 D64 0.07681 -0.00049 -0.00778 -0.02049 -0.02806 0.04875 D65 1.91442 -0.00020 0.00884 0.01484 0.02347 1.93790 D66 -0.06070 0.00022 0.00767 0.01643 0.02388 -0.03681 D67 -2.82555 -0.00056 -0.00522 -0.01215 -0.01673 -2.84228 D68 0.00822 -0.00001 0.00077 0.00181 0.00259 0.01081 D69 2.18311 0.00012 0.00137 -0.00909 -0.00773 2.17538 D70 -2.08234 0.00016 0.00094 -0.00386 -0.00294 -2.08528 D71 -2.16769 -0.00012 0.00028 0.01484 0.01513 -2.15256 D72 0.00720 0.00002 0.00088 0.00394 0.00482 0.01201 D73 2.02493 0.00005 0.00045 0.00918 0.00960 2.03453 D74 2.09631 -0.00010 0.00057 0.01034 0.01095 2.10726 D75 -2.01199 0.00003 0.00117 -0.00055 0.00064 -2.01135 D76 0.00574 0.00007 0.00074 0.00468 0.00543 0.01117 D77 0.10517 -0.00046 -0.01205 -0.02783 -0.03976 0.06541 D78 -1.91390 -0.00153 -0.01239 -0.04406 -0.05639 -1.97029 D79 2.13567 -0.00020 -0.01155 -0.02934 -0.04094 2.09473 D80 -0.11107 0.00055 0.01209 0.02923 0.04124 -0.06983 D81 1.90695 0.00158 0.01233 0.04532 0.05761 1.96456 D82 -2.14158 0.00026 0.01166 0.03072 0.04244 -2.09914 Item Value Threshold Converged? Maximum Force 0.005998 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.123603 0.001800 NO RMS Displacement 0.018239 0.001200 NO Predicted change in Energy=-5.912393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842514 0.732234 -0.771699 2 6 0 0.933311 1.383328 0.022064 3 6 0 0.917790 -1.342523 0.015294 4 6 0 1.829412 -0.699322 -0.778285 5 1 0 2.435266 1.253645 -1.518849 6 1 0 2.409726 -1.223770 -1.533445 7 6 0 -0.784878 0.757397 -1.170583 8 1 0 -0.426873 1.508490 -1.847513 9 6 0 -0.815801 -0.627713 -1.193292 10 1 0 -0.463310 -1.376842 -1.872971 11 1 0 0.719325 -2.409301 -0.094750 12 1 0 0.767043 2.457896 -0.067888 13 6 0 0.445613 -0.750699 1.313809 14 1 0 -0.565537 -1.130939 1.557095 15 1 0 1.109277 -1.133172 2.118708 16 6 0 0.462021 0.788971 1.321309 17 1 0 -0.537419 1.189330 1.580380 18 1 0 1.142375 1.149211 2.122084 19 8 0 -1.908489 -1.092930 -0.428255 20 8 0 -1.866600 1.240389 -0.395066 21 6 0 -2.559120 0.078585 0.137058 22 1 0 -2.419951 0.059453 1.226696 23 1 0 -3.592902 0.102384 -0.222079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371362 0.000000 3 C 2.403973 2.725904 0.000000 4 C 1.431631 2.404369 1.369135 0.000000 5 H 1.086948 2.155713 3.375857 2.174758 0.000000 6 H 2.174382 3.375851 2.153733 1.087233 2.477589 7 C 2.657617 2.183202 2.952125 3.018351 3.276717 8 H 2.628700 2.315401 3.661481 3.332943 2.892197 9 C 3.015598 2.929295 2.230913 2.678528 3.770269 10 H 3.313280 3.627705 2.339692 2.629438 3.930217 11 H 3.404270 3.800456 1.090648 2.150242 4.288319 12 H 2.151720 1.091070 3.804317 3.406071 2.517633 13 C 2.915436 2.541756 1.503113 2.508864 4.000008 14 H 3.833197 3.305208 2.149925 3.372844 4.914518 15 H 3.517362 3.280191 2.122463 3.016520 4.548292 16 C 2.507920 1.504464 2.540998 2.914288 3.489428 17 H 3.377173 2.151518 3.313218 3.838255 4.294905 18 H 3.006335 2.123347 3.270741 3.507312 3.865083 19 O 4.185594 3.796113 2.871739 3.774832 5.056087 20 O 3.762658 2.834419 3.820034 4.191640 4.446247 21 C 4.541748 3.729967 3.758095 4.549968 5.391352 22 H 4.755504 3.801072 3.817531 4.759493 5.704142 23 H 5.499321 4.710311 4.742409 5.509409 6.272624 6 7 8 9 10 6 H 0.000000 7 C 3.776531 0.000000 8 H 3.950972 1.072634 0.000000 9 C 3.297729 1.385641 2.267738 0.000000 10 H 2.897075 2.269743 2.885675 1.071172 0.000000 11 H 2.516502 3.667154 4.442413 2.595662 2.372059 12 H 4.289630 2.552664 2.343900 3.645945 4.413310 13 C 3.491188 3.156052 3.982352 2.809243 3.372501 14 H 4.290949 3.324778 4.310124 2.807222 3.440388 15 H 3.877834 4.240461 5.006900 3.864034 4.297198 16 C 3.999287 2.786625 3.368868 3.156429 3.968679 17 H 4.919819 2.795639 3.444493 3.327522 4.303065 18 H 4.538735 3.835293 4.283610 4.240711 4.991957 19 O 4.459321 2.288506 3.313136 1.412683 2.063093 20 O 5.065071 1.415920 2.062594 2.287170 3.317126 21 C 5.401494 2.306218 3.244939 2.303876 3.248215 22 H 5.708836 2.984549 3.939902 2.983594 3.936918 23 H 6.285691 3.035408 3.826606 3.031268 3.835088 11 12 13 14 15 11 H 0.000000 12 H 4.867505 0.000000 13 C 2.193152 3.508203 0.000000 14 H 2.452278 4.158855 1.107337 0.000000 15 H 2.584563 4.218306 1.111125 1.766470 0.000000 16 C 3.507188 2.192765 1.539776 2.190325 2.179317 17 H 4.163606 2.455131 2.191147 2.320556 2.897486 18 H 4.213826 2.578664 2.179092 2.904352 2.282626 19 O 2.957949 4.460572 2.948510 2.397203 3.949121 20 O 4.483016 2.919836 3.497287 3.335700 4.561655 21 C 4.122076 4.094690 3.331798 2.730170 4.341939 22 H 4.206663 4.193496 2.979159 2.228238 3.830599 23 H 4.992001 4.957956 4.404124 3.721758 5.395959 16 17 18 19 20 16 C 0.000000 17 H 1.107378 0.000000 18 H 1.110808 1.765435 0.000000 19 O 3.495976 3.335141 4.564997 0.000000 20 O 2.927831 2.381537 3.924065 2.333931 0.000000 21 C 3.321806 2.721068 4.334471 1.454423 1.453454 22 H 2.974376 2.223880 3.831378 2.080491 2.081086 23 H 4.392704 3.710295 5.386445 2.075700 2.074873 21 22 23 21 C 0.000000 22 H 1.098656 0.000000 23 H 1.094646 1.864566 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995886 0.732069 -0.708340 2 6 0 1.106345 1.362833 0.123218 3 6 0 1.146722 -1.362740 0.110064 4 6 0 2.012023 -0.699438 -0.718075 5 1 0 2.547034 1.266930 -1.477505 6 1 0 2.571968 -1.210454 -1.497434 7 6 0 -0.645462 0.703563 -1.000573 8 1 0 -0.330706 1.463078 -1.689492 9 6 0 -0.648737 -0.681849 -1.025578 10 1 0 -0.308695 -1.422342 -1.720883 11 1 0 0.965984 -2.433202 0.005392 12 1 0 0.914469 2.433886 0.042830 13 6 0 0.715413 -0.783069 1.428133 14 1 0 -0.277010 -1.184569 1.711133 15 1 0 1.418860 -1.153129 2.204546 16 6 0 0.700389 0.756596 1.438926 17 1 0 -0.295779 1.135741 1.739235 18 1 0 1.405039 1.129442 2.212455 19 8 0 -1.699739 -1.170901 -0.218176 20 8 0 -1.704619 1.162724 -0.180702 21 6 0 -2.350945 -0.014082 0.376001 22 1 0 -2.167410 -0.032225 1.459066 23 1 0 -3.398691 -0.011051 0.059029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8831356 1.0954385 1.0220651 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1488736015 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000653 0.003217 -0.000208 Ang= -0.38 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) = -0.806941673716E-02 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602930 -0.000727739 0.000132814 2 6 0.016881879 0.006132298 0.008592638 3 6 0.014609875 -0.006925087 0.007347563 4 6 0.000820224 0.000991299 -0.000051705 5 1 -0.000560392 -0.000176232 0.000911021 6 1 -0.000499135 0.000179810 0.000887166 7 6 -0.018246361 -0.012347321 -0.009722718 8 1 -0.000349577 -0.000727383 0.000055583 9 6 -0.015669490 0.013126682 -0.008229719 10 1 -0.000106579 0.000525126 0.000305528 11 1 0.000789068 -0.000026764 0.000169839 12 1 0.000552249 0.000048300 -0.000060708 13 6 -0.000118341 0.000296655 0.000600519 14 1 -0.000830693 -0.000161544 0.000187725 15 1 0.000089180 0.000078593 -0.000013104 16 6 -0.000137334 -0.000315914 0.000615739 17 1 -0.000760407 0.000092263 0.000205056 18 1 0.000254024 -0.000041721 0.000001439 19 8 0.001994302 0.001697120 -0.000960955 20 8 0.001947445 -0.001737092 -0.001083294 21 6 0.001030857 -0.000036824 0.000380572 22 1 -0.000845521 0.000046326 -0.000090577 23 1 -0.001448202 0.000009145 -0.000180424 ------------------------------------------------------------------- Cartesian Forces: Max 0.018246361 RMS 0.005116578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020213945 RMS 0.002341624 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.60D-04 DEPred=-5.91D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.4000D+00 5.8512D-01 Trust test= 9.47D-01 RLast= 1.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00336 0.00539 0.01023 0.01327 0.01648 Eigenvalues --- 0.01707 0.01782 0.02131 0.02270 0.02752 Eigenvalues --- 0.02835 0.03283 0.03357 0.04227 0.04446 Eigenvalues --- 0.04804 0.05197 0.06623 0.07098 0.07247 Eigenvalues --- 0.07665 0.07820 0.08002 0.08421 0.08459 Eigenvalues --- 0.09992 0.10597 0.10748 0.11315 0.11558 Eigenvalues --- 0.11785 0.12477 0.12942 0.14905 0.15030 Eigenvalues --- 0.15840 0.19998 0.20248 0.24445 0.25736 Eigenvalues --- 0.27346 0.28665 0.32253 0.33179 0.33553 Eigenvalues --- 0.33635 0.34140 0.34256 0.34294 0.34306 Eigenvalues --- 0.34332 0.34353 0.34466 0.35049 0.35177 Eigenvalues --- 0.38092 0.38427 0.42491 0.43147 0.45992 Eigenvalues --- 0.597101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.93432647D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00078 -0.00078 Iteration 1 RMS(Cart)= 0.01312852 RMS(Int)= 0.00013046 Iteration 2 RMS(Cart)= 0.00014912 RMS(Int)= 0.00004229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004229 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59150 -0.00043 0.00000 -0.00207 -0.00206 2.58944 R2 2.70539 -0.00060 0.00001 0.00170 0.00172 2.70711 R3 2.05403 -0.00102 0.00000 -0.00448 -0.00449 2.04955 R4 4.12565 0.02021 0.00000 0.00000 0.00000 4.12565 R5 2.06182 -0.00003 0.00000 0.00157 0.00157 2.06339 R6 2.84302 0.00116 0.00000 0.00491 0.00489 2.84792 R7 2.58729 0.00000 0.00000 -0.00101 -0.00100 2.58629 R8 4.21581 0.01859 0.00000 0.00000 0.00000 4.21582 R9 2.06103 -0.00013 0.00000 0.00098 0.00099 2.06201 R10 2.84047 0.00113 0.00000 0.00457 0.00456 2.84503 R11 2.05457 -0.00097 0.00000 -0.00439 -0.00439 2.05018 R12 2.02698 -0.00066 0.00000 -0.00180 -0.00180 2.02518 R13 2.61848 -0.00806 0.00002 -0.01897 -0.01893 2.59955 R14 2.67570 -0.00168 0.00000 -0.00524 -0.00525 2.67046 R15 2.02422 -0.00060 0.00000 -0.00131 -0.00131 2.02291 R16 2.66958 -0.00160 0.00000 -0.00471 -0.00471 2.66488 R17 2.09256 0.00086 0.00000 0.00199 0.00199 2.09456 R18 2.09972 0.00002 0.00000 -0.00030 -0.00031 2.09942 R19 2.90975 0.00033 0.00000 -0.00022 -0.00026 2.90949 R20 2.09264 0.00077 0.00000 0.00170 0.00169 2.09433 R21 2.09912 0.00014 0.00000 0.00007 0.00007 2.09919 R22 2.74846 -0.00087 0.00000 -0.00166 -0.00167 2.74679 R23 2.74663 -0.00088 0.00000 -0.00183 -0.00184 2.74479 R24 2.07616 -0.00020 0.00000 0.00068 0.00068 2.07684 R25 2.06858 0.00143 0.00001 0.00698 0.00699 2.07557 A1 2.06162 0.00042 0.00000 -0.00019 -0.00023 2.06139 A2 2.13136 -0.00053 0.00001 0.00160 0.00162 2.13299 A3 2.07317 0.00012 -0.00001 -0.00161 -0.00160 2.07157 A4 1.64031 0.00106 0.00001 0.01401 0.01399 1.65430 A5 2.11872 -0.00004 0.00000 -0.00142 -0.00152 2.11720 A6 2.11763 -0.00034 0.00000 -0.00157 -0.00154 2.11609 A7 1.68847 -0.00002 0.00001 0.00770 0.00771 1.69618 A8 1.68299 -0.00087 -0.00001 -0.01158 -0.01157 1.67142 A9 1.99605 0.00029 -0.00001 -0.00068 -0.00069 1.99535 A10 1.62370 0.00106 0.00001 0.01302 0.01298 1.63668 A11 2.12021 0.00006 0.00000 -0.00160 -0.00175 2.11846 A12 2.12341 -0.00042 0.00000 -0.00084 -0.00079 2.12262 A13 1.68840 0.00000 0.00001 0.01292 0.01294 1.70134 A14 1.66870 -0.00078 -0.00001 -0.01427 -0.01426 1.65444 A15 1.99887 0.00026 -0.00001 -0.00129 -0.00127 1.99759 A16 2.06370 0.00040 0.00000 0.00016 0.00012 2.06382 A17 2.07220 0.00012 -0.00001 -0.00186 -0.00185 2.07035 A18 2.13101 -0.00051 0.00001 0.00140 0.00143 2.13244 A19 1.45184 0.00049 -0.00002 -0.01213 -0.01213 1.43971 A20 1.88926 -0.00077 0.00000 0.00008 0.00006 1.88932 A21 1.77649 0.00031 0.00000 0.00266 0.00268 1.77917 A22 2.34210 -0.00062 0.00002 0.00478 0.00476 2.34686 A23 1.94097 -0.00024 0.00000 -0.00218 -0.00217 1.93881 A24 1.91019 0.00083 0.00000 0.00209 0.00204 1.91222 A25 1.86928 0.00010 0.00000 0.00470 0.00468 1.87396 A26 1.43433 -0.00013 -0.00003 -0.01923 -0.01922 1.41511 A27 1.77436 0.00008 0.00000 0.00196 0.00197 1.77633 A28 2.34920 -0.00053 0.00002 0.00629 0.00627 2.35547 A29 1.91514 0.00065 0.00000 0.00139 0.00132 1.91646 A30 1.94749 -0.00019 0.00000 -0.00214 -0.00216 1.94533 A31 1.91925 0.00009 -0.00001 -0.00085 -0.00086 1.91838 A32 1.87826 0.00002 0.00000 0.00152 0.00153 1.87978 A33 1.97639 -0.00006 0.00000 -0.00101 -0.00102 1.97537 A34 1.84217 0.00005 0.00000 0.00255 0.00256 1.84473 A35 1.93052 0.00024 0.00000 -0.00307 -0.00309 1.92744 A36 1.91166 -0.00033 0.00000 0.00127 0.00129 1.91295 A37 1.97596 0.00000 0.00000 -0.00030 -0.00032 1.97564 A38 1.91977 0.00013 0.00000 -0.00007 -0.00007 1.91970 A39 1.87819 -0.00007 0.00000 -0.00016 -0.00016 1.87803 A40 1.93161 0.00011 0.00000 -0.00334 -0.00335 1.92826 A41 1.91168 -0.00026 0.00000 0.00092 0.00094 1.91262 A42 1.84095 0.00009 0.00000 0.00332 0.00333 1.84428 A43 1.86633 0.00053 0.00000 0.00287 0.00270 1.86903 A44 1.86697 0.00046 0.00000 0.00281 0.00263 1.86960 A45 1.86336 -0.00245 0.00001 -0.00657 -0.00671 1.85665 A46 1.89104 0.00074 0.00001 0.00648 0.00657 1.89761 A47 1.88858 0.00068 0.00000 0.00128 0.00128 1.88986 A48 1.89301 0.00072 0.00001 0.00616 0.00624 1.89926 A49 1.88860 0.00068 0.00000 0.00158 0.00158 1.89017 A50 2.03242 -0.00060 -0.00001 -0.00906 -0.00907 2.02335 D1 -1.18736 0.00041 0.00000 0.00952 0.00954 -1.17782 D2 -2.93951 -0.00023 -0.00001 -0.00821 -0.00821 -2.94771 D3 0.55810 -0.00002 0.00000 0.00437 0.00437 0.56247 D4 1.75442 0.00048 0.00000 0.00817 0.00817 1.76259 D5 0.00228 -0.00015 -0.00002 -0.00957 -0.00958 -0.00730 D6 -2.78330 0.00006 0.00000 0.00301 0.00300 -2.78030 D7 -0.00873 0.00002 0.00000 0.00051 0.00051 -0.00821 D8 2.94416 0.00004 -0.00001 -0.00100 -0.00101 2.94315 D9 -2.95733 0.00003 0.00000 0.00145 0.00146 -2.95586 D10 -0.00444 0.00005 0.00000 -0.00006 -0.00006 -0.00450 D11 -1.31996 -0.00014 -0.00001 -0.00587 -0.00597 -1.32593 D12 1.02595 -0.00075 0.00000 -0.00496 -0.00500 1.02095 D13 3.03778 0.00003 -0.00001 -0.00135 -0.00145 3.03633 D14 0.81421 0.00001 -0.00001 -0.00353 -0.00352 0.81069 D15 -3.12307 -0.00060 0.00000 -0.00262 -0.00255 -3.12562 D16 -1.11124 0.00018 0.00000 0.00099 0.00100 -1.11023 D17 2.83102 0.00015 -0.00001 -0.00498 -0.00502 2.82600 D18 -1.10626 -0.00046 0.00000 -0.00406 -0.00405 -1.11031 D19 0.90557 0.00032 -0.00001 -0.00046 -0.00050 0.90507 D20 -0.53467 0.00011 -0.00001 -0.00618 -0.00620 -0.54087 D21 -2.70570 -0.00014 0.00000 -0.00153 -0.00152 -2.70722 D22 1.58042 -0.00027 0.00000 -0.00533 -0.00533 1.57509 D23 1.18712 0.00075 0.00001 0.00282 0.00280 1.18992 D24 -0.98391 0.00050 0.00001 0.00748 0.00747 -0.97643 D25 -2.98098 0.00037 0.00001 0.00367 0.00366 -2.97731 D26 2.93963 0.00036 0.00001 0.00570 0.00570 2.94534 D27 0.76860 0.00011 0.00002 0.01036 0.01038 0.77899 D28 -1.22846 -0.00002 0.00001 0.00655 0.00657 -1.22189 D29 1.17914 -0.00032 -0.00001 -0.01237 -0.01238 1.16675 D30 -1.76704 -0.00042 0.00000 -0.01042 -0.01042 -1.77746 D31 2.92096 0.00035 0.00002 0.01087 0.01086 2.93182 D32 -0.02521 0.00026 0.00002 0.01282 0.01282 -0.01239 D33 -0.53985 -0.00001 0.00000 -0.00358 -0.00358 -0.54343 D34 2.79716 -0.00010 0.00000 -0.00163 -0.00162 2.79554 D35 -1.03104 0.00083 0.00000 0.00729 0.00736 -1.02368 D36 1.31413 0.00025 0.00001 0.00873 0.00884 1.32296 D37 -3.03986 0.00003 0.00000 0.00315 0.00326 -3.03660 D38 3.11943 0.00059 0.00000 0.00489 0.00481 3.12424 D39 -0.81859 0.00001 0.00001 0.00633 0.00628 -0.81230 D40 1.11061 -0.00021 0.00000 0.00075 0.00071 1.11132 D41 1.10235 0.00046 0.00000 0.00661 0.00662 1.10897 D42 -2.83567 -0.00012 0.00001 0.00805 0.00810 -2.82757 D43 -0.90647 -0.00033 0.00000 0.00247 0.00252 -0.90395 D44 2.68326 0.00018 -0.00001 -0.00440 -0.00441 2.67884 D45 -1.60165 0.00029 0.00000 -0.00100 -0.00101 -1.60266 D46 0.51374 -0.00016 0.00000 0.00102 0.00103 0.51477 D47 0.98916 -0.00052 -0.00002 -0.01068 -0.01067 0.97849 D48 2.98743 -0.00041 -0.00001 -0.00727 -0.00726 2.98017 D49 -1.18036 -0.00086 -0.00001 -0.00526 -0.00522 -1.18559 D50 -0.75694 -0.00019 -0.00002 -0.01798 -0.01801 -0.77495 D51 1.24133 -0.00008 -0.00002 -0.01457 -0.01460 1.22673 D52 -2.92646 -0.00053 -0.00001 -0.01255 -0.01257 -2.93903 D53 0.00249 0.00003 0.00000 -0.00078 -0.00078 0.00171 D54 -1.67198 0.00033 0.00004 0.01996 0.02005 -1.65193 D55 1.91494 0.00046 0.00000 0.00442 0.00442 1.91936 D56 1.72006 -0.00033 -0.00003 -0.01629 -0.01637 1.70369 D57 0.04558 -0.00003 0.00001 0.00445 0.00446 0.05005 D58 -2.65068 0.00010 -0.00003 -0.01109 -0.01117 -2.66185 D59 -1.91997 -0.00035 0.00000 -0.00492 -0.00492 -1.92489 D60 2.68874 -0.00005 0.00004 0.01582 0.01592 2.70466 D61 -0.00753 0.00009 0.00000 0.00028 0.00029 -0.00724 D62 -1.94764 0.00025 -0.00002 -0.02220 -0.02226 -1.96990 D63 2.81385 -0.00036 0.00001 -0.00958 -0.00966 2.80419 D64 0.04875 -0.00014 -0.00002 -0.02002 -0.02010 0.02865 D65 1.93790 0.00041 0.00002 0.02633 0.02639 1.96429 D66 -0.03681 0.00001 0.00002 0.01957 0.01965 -0.01716 D67 -2.84228 0.00027 -0.00001 0.00573 0.00582 -2.83646 D68 0.01081 0.00000 0.00000 0.00327 0.00327 0.01408 D69 2.17538 0.00026 -0.00001 0.00038 0.00037 2.17575 D70 -2.08528 0.00027 0.00000 0.00303 0.00302 -2.08226 D71 -2.15256 -0.00026 0.00001 0.00751 0.00753 -2.14504 D72 0.01201 0.00000 0.00000 0.00462 0.00462 0.01663 D73 2.03453 0.00001 0.00001 0.00727 0.00728 2.04181 D74 2.10726 -0.00026 0.00001 0.00543 0.00545 2.11271 D75 -2.01135 0.00000 0.00000 0.00254 0.00254 -2.00881 D76 0.01117 0.00002 0.00000 0.00519 0.00520 0.01637 D77 0.06541 -0.00022 -0.00003 -0.03155 -0.03151 0.03390 D78 -1.97029 -0.00016 -0.00004 -0.03858 -0.03858 -2.00887 D79 2.09473 -0.00036 -0.00003 -0.03246 -0.03249 2.06224 D80 -0.06983 0.00028 0.00003 0.03175 0.03171 -0.03812 D81 1.96456 0.00023 0.00004 0.03899 0.03899 2.00355 D82 -2.09914 0.00042 0.00003 0.03286 0.03289 -2.06625 Item Value Threshold Converged? Maximum Force 0.006702 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.096895 0.001800 NO RMS Displacement 0.013095 0.001200 NO Predicted change in Energy=-2.227544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852619 0.733037 -0.774999 2 6 0 0.938858 1.382757 0.012754 3 6 0 0.925050 -1.343118 0.006229 4 6 0 1.840748 -0.699442 -0.781333 5 1 0 2.447784 1.252123 -1.518391 6 1 0 2.424504 -1.220689 -1.532704 7 6 0 -0.792200 0.753200 -1.159193 8 1 0 -0.434060 1.506601 -1.831964 9 6 0 -0.821451 -0.621959 -1.179788 10 1 0 -0.465183 -1.376137 -1.850767 11 1 0 0.736701 -2.412688 -0.099582 12 1 0 0.778468 2.459301 -0.074275 13 6 0 0.447416 -0.751758 1.305756 14 1 0 -0.568161 -1.128198 1.541190 15 1 0 1.105388 -1.136453 2.114038 16 6 0 0.465314 0.787753 1.313882 17 1 0 -0.536753 1.185865 1.570086 18 1 0 1.145131 1.148009 2.115156 19 8 0 -1.905710 -1.088414 -0.408138 20 8 0 -1.865745 1.237667 -0.378316 21 6 0 -2.573352 0.080257 0.140718 22 1 0 -2.471225 0.063566 1.234853 23 1 0 -3.601345 0.102824 -0.245390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370274 0.000000 3 C 2.404396 2.725918 0.000000 4 C 1.432542 2.404066 1.368604 0.000000 5 H 1.084575 2.153677 3.373197 2.172638 0.000000 6 H 2.172145 3.372464 2.152131 1.084909 2.472963 7 C 2.672654 2.183201 2.949865 3.030737 3.297794 8 H 2.635237 2.302874 3.653359 3.338444 2.910002 9 C 3.024982 2.922282 2.230913 2.692968 3.783481 10 H 3.313321 3.613245 2.319973 2.630385 3.937461 11 H 3.405444 3.802485 1.091170 2.149166 4.286218 12 H 2.150535 1.091900 3.806095 3.406762 2.515823 13 C 2.916977 2.543526 1.505527 2.509990 3.999102 14 H 3.832637 3.303350 2.152202 3.373542 4.911505 15 H 3.521347 3.284744 2.125580 3.019090 4.549930 16 C 2.508193 1.507052 2.542032 2.914360 3.488208 17 H 3.378399 2.154409 3.313348 3.838759 4.295409 18 H 3.004287 2.125500 3.271349 3.505226 3.861400 19 O 4.192529 3.791491 2.872242 3.785039 5.065933 20 O 3.773359 2.835452 3.820585 4.201537 4.461671 21 C 4.566605 3.748134 3.779273 4.576286 5.416431 22 H 4.814907 3.855186 3.875947 4.820820 5.761048 23 H 5.515739 4.724227 4.758395 5.526957 6.287558 6 7 8 9 10 6 H 0.000000 7 C 3.792484 0.000000 8 H 3.962203 1.071681 0.000000 9 C 3.319526 1.375624 2.259684 0.000000 10 H 2.911292 2.262585 2.882967 1.070479 0.000000 11 H 2.514633 3.671942 4.442146 2.607949 2.363390 12 H 4.287047 2.560240 2.338233 3.643633 4.406039 13 C 3.490792 3.142852 3.965157 2.793707 3.344596 14 H 4.291086 3.298775 4.282326 2.779237 3.402565 15 H 3.878903 4.229145 4.992651 3.850546 4.271279 16 C 3.996913 2.774641 3.349919 3.140293 3.945028 17 H 4.918115 2.775142 3.418678 3.303194 4.274484 18 H 4.533697 3.824982 4.266403 4.225742 4.969203 19 O 4.475812 2.279370 3.305622 1.410192 2.058903 20 O 5.077634 1.413144 2.057946 2.278402 3.310840 21 C 5.428754 2.305455 3.240757 2.303476 3.245223 22 H 5.768609 3.004360 3.954461 3.003696 3.951962 23 H 6.302359 3.024784 3.810447 3.020964 3.821004 11 12 13 14 15 11 H 0.000000 12 H 4.872234 0.000000 13 C 2.194846 3.510695 0.000000 14 H 2.458599 4.158520 1.108391 0.000000 15 H 2.581631 4.221971 1.110963 1.768895 0.000000 16 C 3.509181 2.195248 1.539637 2.188746 2.180026 17 H 4.166421 2.460765 2.189257 2.314457 2.895803 18 H 4.213127 2.578282 2.179691 2.906187 2.284808 19 O 2.971741 4.461228 2.930523 2.364424 3.928154 20 O 4.491716 2.928599 3.484914 3.311427 4.547077 21 C 4.150780 4.115917 3.342843 2.728091 4.348276 22 H 4.266537 4.244275 3.031212 2.266230 3.873651 23 H 5.016743 4.976447 4.419144 3.729275 5.408886 16 17 18 19 20 16 C 0.000000 17 H 1.108274 0.000000 18 H 1.110845 1.768409 0.000000 19 O 3.479527 3.310553 4.547112 0.000000 20 O 2.915440 2.359062 3.910347 2.326616 0.000000 21 C 3.333220 2.722719 4.343457 1.453541 1.452482 22 H 3.025550 2.261442 3.876723 2.084775 2.085050 23 H 4.408874 3.722990 5.403113 2.078633 2.077943 21 22 23 21 C 0.000000 22 H 1.099018 0.000000 23 H 1.098344 1.862749 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 2.010104 0.738871 -0.692718 2 6 0 1.107987 1.362604 0.128739 3 6 0 1.152950 -1.362798 0.100625 4 6 0 2.029030 -0.693439 -0.710249 5 1 0 2.569987 1.276335 -1.450325 6 1 0 2.599763 -1.196222 -1.483878 7 6 0 -0.645401 0.704005 -0.992977 8 1 0 -0.325194 1.470013 -1.670618 9 6 0 -0.645536 -0.671275 -1.023750 10 1 0 -0.294530 -1.412498 -1.711723 11 1 0 0.984517 -2.435422 -0.007822 12 1 0 0.921662 2.435995 0.055523 13 6 0 0.704155 -0.791652 1.419331 14 1 0 -0.295049 -1.191950 1.683687 15 1 0 1.395639 -1.167823 2.203285 16 6 0 0.688994 0.747781 1.439328 17 1 0 -0.312806 1.121970 1.730275 18 1 0 1.385969 1.116891 2.221608 19 8 0 -1.694391 -1.167031 -0.222020 20 8 0 -1.703828 1.159084 -0.174680 21 6 0 -2.369387 -0.017335 0.357083 22 1 0 -2.232219 -0.039875 1.447274 23 1 0 -3.409374 -0.014410 0.003844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8962943 1.0927529 1.0176653 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2144488120 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002828 0.002854 -0.000473 Ang= -0.46 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) = -0.828198102249E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561956 -0.001258846 0.000300069 2 6 0.017880300 0.006727438 0.011525833 3 6 0.016240245 -0.007144938 0.010075345 4 6 -0.000610923 0.001254413 0.000446085 5 1 0.000069509 0.000495338 0.000082958 6 1 0.000109324 -0.000506783 0.000105738 7 6 -0.016658114 -0.004197707 -0.011223764 8 1 0.000006228 0.000010670 -0.000634318 9 6 -0.014736068 0.004665750 -0.009962594 10 1 -0.000011816 -0.000035492 -0.000482164 11 1 0.000312096 0.000398935 -0.000024696 12 1 0.000169509 -0.000479481 -0.000137010 13 6 -0.000148553 -0.000049576 -0.000448015 14 1 -0.000223502 -0.000290365 0.000231252 15 1 -0.000003287 0.000061709 -0.000245753 16 6 -0.000087384 0.000142496 -0.000342057 17 1 -0.000149973 0.000230705 0.000205133 18 1 0.000060808 -0.000029856 -0.000198671 19 8 -0.000568099 -0.000909350 0.000604767 20 8 -0.000548552 0.000942462 0.000597864 21 6 -0.000553581 -0.000040696 0.000207953 22 1 -0.000058990 0.000030102 -0.000754527 23 1 0.000072781 -0.000016924 0.000070570 ------------------------------------------------------------------- Cartesian Forces: Max 0.017880300 RMS 0.004940227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020905382 RMS 0.002326433 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.13D-04 DEPred=-2.23D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.4000D+00 3.7464D-01 Trust test= 9.54D-01 RLast= 1.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00536 0.00876 0.01334 0.01648 Eigenvalues --- 0.01729 0.01779 0.02127 0.02413 0.02671 Eigenvalues --- 0.02841 0.03261 0.03369 0.04257 0.04577 Eigenvalues --- 0.04806 0.05188 0.06479 0.07058 0.07318 Eigenvalues --- 0.07615 0.07706 0.08012 0.08427 0.08439 Eigenvalues --- 0.09740 0.10625 0.10797 0.10819 0.11523 Eigenvalues --- 0.11760 0.12281 0.12961 0.14969 0.15014 Eigenvalues --- 0.15832 0.20000 0.20281 0.25274 0.25735 Eigenvalues --- 0.27603 0.28669 0.32802 0.33251 0.33551 Eigenvalues --- 0.33808 0.34137 0.34256 0.34295 0.34300 Eigenvalues --- 0.34327 0.34387 0.34874 0.35175 0.35291 Eigenvalues --- 0.38096 0.38418 0.43152 0.45976 0.47749 Eigenvalues --- 0.600001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.38356761D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95178 0.09941 -0.05119 Iteration 1 RMS(Cart)= 0.00644325 RMS(Int)= 0.00002819 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00001370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001370 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58944 -0.00005 0.00023 -0.00086 -0.00063 2.58881 R2 2.70711 0.00035 0.00044 -0.00244 -0.00199 2.70512 R3 2.04955 0.00022 0.00002 -0.00031 -0.00029 2.04926 R4 4.12565 0.02091 0.00000 0.00000 0.00000 4.12565 R5 2.06339 -0.00049 0.00015 -0.00115 -0.00100 2.06239 R6 2.84792 0.00001 -0.00030 0.00093 0.00063 2.84855 R7 2.58629 -0.00011 0.00011 -0.00076 -0.00065 2.58564 R8 4.21582 0.01951 0.00000 0.00000 0.00000 4.21581 R9 2.06201 -0.00044 0.00015 -0.00115 -0.00100 2.06101 R10 2.84503 0.00008 -0.00028 0.00089 0.00061 2.84564 R11 2.05018 0.00023 0.00001 -0.00026 -0.00024 2.04994 R12 2.02518 0.00041 0.00010 0.00086 0.00096 2.02615 R13 2.59955 0.00041 0.00208 0.00322 0.00531 2.60486 R14 2.67046 0.00089 0.00013 0.00086 0.00099 2.67145 R15 2.02291 0.00032 0.00012 0.00073 0.00085 2.02376 R16 2.66488 0.00091 0.00016 0.00093 0.00110 2.66598 R17 2.09456 0.00035 -0.00021 0.00144 0.00123 2.09578 R18 2.09942 -0.00020 -0.00008 -0.00062 -0.00070 2.09871 R19 2.90949 0.00108 -0.00026 0.00208 0.00182 2.91131 R20 2.09433 0.00027 -0.00020 0.00114 0.00094 2.09527 R21 2.09919 -0.00012 -0.00010 -0.00030 -0.00040 2.09879 R22 2.74679 0.00060 -0.00006 0.00082 0.00076 2.74756 R23 2.74479 0.00064 -0.00006 0.00091 0.00084 2.74563 R24 2.07684 -0.00076 0.00016 -0.00207 -0.00191 2.07493 R25 2.07557 -0.00009 0.00002 0.00105 0.00107 2.07664 A1 2.06139 0.00057 -0.00012 0.00129 0.00117 2.06256 A2 2.13299 -0.00071 0.00045 -0.00318 -0.00273 2.13026 A3 2.07157 0.00023 -0.00038 0.00289 0.00251 2.07407 A4 1.65430 0.00047 0.00024 0.00346 0.00370 1.65800 A5 2.11720 0.00032 0.00026 -0.00152 -0.00129 2.11591 A6 2.11609 -0.00076 -0.00003 -0.00137 -0.00140 2.11469 A7 1.69618 -0.00066 0.00009 0.00140 0.00149 1.69767 A8 1.67142 0.00024 0.00007 -0.00307 -0.00300 1.66843 A9 1.99535 0.00041 -0.00035 0.00219 0.00184 1.99720 A10 1.63668 0.00061 0.00020 0.00369 0.00388 1.64056 A11 2.11846 0.00034 0.00021 -0.00148 -0.00131 2.11715 A12 2.12262 -0.00084 0.00000 -0.00127 -0.00126 2.12136 A13 1.70134 -0.00075 0.00011 0.00454 0.00465 1.70599 A14 1.65444 0.00029 0.00012 -0.00550 -0.00537 1.64907 A15 1.99759 0.00042 -0.00032 0.00181 0.00149 1.99909 A16 2.06382 0.00061 -0.00012 0.00154 0.00141 2.06523 A17 2.07035 0.00023 -0.00036 0.00275 0.00239 2.07274 A18 2.13244 -0.00075 0.00043 -0.00330 -0.00287 2.12957 A19 1.43971 0.00088 -0.00090 0.00367 0.00279 1.44250 A20 1.88932 -0.00152 -0.00027 -0.00165 -0.00191 1.88740 A21 1.77917 0.00088 0.00004 0.00491 0.00496 1.78413 A22 2.34686 -0.00026 0.00089 -0.00372 -0.00286 2.34401 A23 1.93881 0.00004 -0.00005 0.00098 0.00090 1.93971 A24 1.91222 0.00021 -0.00023 -0.00003 -0.00028 1.91194 A25 1.87396 -0.00094 -0.00025 0.00163 0.00138 1.87535 A26 1.41511 0.00048 -0.00098 0.00090 -0.00005 1.41505 A27 1.77633 0.00076 0.00004 0.00460 0.00465 1.78098 A28 2.35547 -0.00022 0.00084 -0.00280 -0.00200 2.35347 A29 1.91646 0.00011 -0.00023 -0.00023 -0.00049 1.91597 A30 1.94533 0.00007 -0.00002 0.00040 0.00035 1.94568 A31 1.91838 -0.00011 -0.00030 0.00176 0.00146 1.91984 A32 1.87978 -0.00022 0.00009 -0.00249 -0.00240 1.87738 A33 1.97537 0.00039 0.00010 0.00009 0.00019 1.97556 A34 1.84473 0.00003 0.00006 -0.00018 -0.00011 1.84461 A35 1.92744 0.00043 -0.00015 0.00224 0.00208 1.92952 A36 1.91295 -0.00056 0.00021 -0.00159 -0.00138 1.91157 A37 1.97564 0.00032 0.00010 0.00007 0.00017 1.97581 A38 1.91970 -0.00006 -0.00029 0.00186 0.00157 1.92127 A39 1.87803 -0.00023 0.00006 -0.00270 -0.00265 1.87538 A40 1.92826 0.00036 -0.00011 0.00183 0.00172 1.92998 A41 1.91262 -0.00047 0.00019 -0.00143 -0.00125 1.91137 A42 1.84428 0.00004 0.00006 0.00023 0.00029 1.84457 A43 1.86903 -0.00036 -0.00006 -0.00010 -0.00021 1.86882 A44 1.86960 -0.00043 -0.00003 -0.00019 -0.00028 1.86932 A45 1.85665 0.00050 0.00068 0.00109 0.00171 1.85836 A46 1.89761 -0.00029 0.00007 -0.00027 -0.00019 1.89742 A47 1.88986 0.00008 -0.00021 0.00109 0.00090 1.89076 A48 1.89926 -0.00031 0.00011 -0.00066 -0.00055 1.89871 A49 1.89017 0.00009 -0.00022 0.00138 0.00117 1.89135 A50 2.02335 -0.00001 -0.00033 -0.00234 -0.00267 2.02068 D1 -1.17782 -0.00087 -0.00017 0.00119 0.00102 -1.17680 D2 -2.94771 -0.00046 -0.00047 -0.00236 -0.00283 -2.95055 D3 0.56247 -0.00044 0.00006 -0.00053 -0.00047 0.56201 D4 1.76259 -0.00029 -0.00051 0.00737 0.00686 1.76945 D5 -0.00730 0.00012 -0.00081 0.00382 0.00300 -0.00430 D6 -2.78030 0.00014 -0.00028 0.00565 0.00537 -2.77493 D7 -0.00821 0.00004 -0.00003 0.00074 0.00070 -0.00751 D8 2.94315 0.00051 -0.00028 0.00598 0.00571 2.94886 D9 -2.95586 -0.00040 0.00020 -0.00451 -0.00432 -2.96019 D10 -0.00450 0.00006 -0.00005 0.00073 0.00068 -0.00382 D11 -1.32593 -0.00031 -0.00057 0.00210 0.00151 -1.32442 D12 1.02095 -0.00050 0.00000 -0.00086 -0.00086 1.02009 D13 3.03633 -0.00044 -0.00035 0.00075 0.00039 3.03672 D14 0.81069 0.00000 -0.00027 0.00149 0.00122 0.81191 D15 -3.12562 -0.00019 0.00030 -0.00147 -0.00115 -3.12677 D16 -1.11023 -0.00014 -0.00005 0.00014 0.00009 -1.11014 D17 2.82600 0.00035 -0.00059 0.00340 0.00280 2.82879 D18 -1.11031 0.00016 -0.00003 0.00044 0.00042 -1.10989 D19 0.90507 0.00022 -0.00037 0.00205 0.00167 0.90674 D20 -0.54087 0.00050 -0.00008 -0.00037 -0.00046 -0.54133 D21 -2.70722 -0.00016 0.00021 -0.00424 -0.00404 -2.71126 D22 1.57509 -0.00005 0.00026 -0.00400 -0.00375 1.57134 D23 1.18992 0.00105 0.00025 0.00152 0.00176 1.19168 D24 -0.97643 0.00039 0.00053 -0.00235 -0.00182 -0.97825 D25 -2.97731 0.00051 0.00058 -0.00211 -0.00153 -2.97884 D26 2.94534 0.00051 0.00031 0.00202 0.00233 2.94767 D27 0.77899 -0.00015 0.00060 -0.00185 -0.00125 0.77774 D28 -1.22189 -0.00003 0.00065 -0.00161 -0.00096 -1.22285 D29 1.16675 0.00100 0.00024 -0.00404 -0.00381 1.16294 D30 -1.77746 0.00040 0.00058 -0.01020 -0.00961 -1.78707 D31 2.93182 0.00057 0.00051 0.00341 0.00392 2.93574 D32 -0.01239 -0.00004 0.00086 -0.00274 -0.00188 -0.01427 D33 -0.54343 0.00040 -0.00003 0.00033 0.00030 -0.54313 D34 2.79554 -0.00020 0.00031 -0.00583 -0.00550 2.79004 D35 -1.02368 0.00055 -0.00023 0.00520 0.00498 -1.01871 D36 1.32296 0.00037 0.00030 0.00265 0.00298 1.32594 D37 -3.03660 0.00045 0.00010 0.00279 0.00291 -3.03369 D38 3.12424 0.00020 -0.00045 0.00525 0.00477 3.12900 D39 -0.81230 0.00002 0.00008 0.00269 0.00277 -0.80954 D40 1.11132 0.00010 -0.00012 0.00284 0.00270 1.11402 D41 1.10897 -0.00018 -0.00017 0.00371 0.00353 1.11250 D42 -2.82757 -0.00035 0.00036 0.00116 0.00153 -2.82604 D43 -0.90395 -0.00027 0.00015 0.00131 0.00147 -0.90248 D44 2.67884 0.00027 -0.00022 0.00231 0.00209 2.68093 D45 -1.60266 0.00013 -0.00025 0.00165 0.00140 -1.60127 D46 0.51477 -0.00049 0.00013 -0.00203 -0.00189 0.51288 D47 0.97849 -0.00050 -0.00054 0.00161 0.00108 0.97957 D48 2.98017 -0.00064 -0.00057 0.00095 0.00039 2.98056 D49 -1.18559 -0.00126 -0.00018 -0.00272 -0.00290 -1.18849 D50 -0.77495 0.00012 -0.00065 -0.00112 -0.00177 -0.77672 D51 1.22673 -0.00002 -0.00068 -0.00178 -0.00246 1.22427 D52 -2.93903 -0.00064 -0.00030 -0.00545 -0.00575 -2.94477 D53 0.00171 -0.00003 0.00010 -0.00216 -0.00206 -0.00035 D54 -1.65193 0.00032 0.00140 -0.00404 -0.00261 -1.65454 D55 1.91936 0.00043 -0.00008 0.00387 0.00380 1.92315 D56 1.70369 -0.00042 -0.00104 -0.00017 -0.00124 1.70245 D57 0.05005 -0.00007 0.00026 -0.00205 -0.00179 0.04826 D58 -2.66185 0.00004 -0.00123 0.00587 0.00462 -2.65723 D59 -1.92489 -0.00040 0.00030 -0.00705 -0.00675 -1.93164 D60 2.70466 -0.00004 0.00160 -0.00893 -0.00730 2.69736 D61 -0.00724 0.00007 0.00012 -0.00101 -0.00089 -0.00813 D62 -1.96990 0.00090 -0.00009 -0.00753 -0.00760 -1.97751 D63 2.80419 -0.00040 0.00089 -0.01354 -0.01267 2.79151 D64 0.02865 -0.00031 -0.00047 -0.00701 -0.00746 0.02119 D65 1.96429 -0.00045 -0.00007 0.01259 0.01250 1.97679 D66 -0.01716 0.00020 0.00028 0.00861 0.00887 -0.00829 D67 -2.83646 0.00037 -0.00114 0.01537 0.01426 -2.82220 D68 0.01408 0.00000 -0.00003 0.00166 0.00164 0.01571 D69 2.17575 0.00044 -0.00041 0.00556 0.00515 2.18090 D70 -2.08226 0.00042 -0.00030 0.00606 0.00576 -2.07650 D71 -2.14504 -0.00046 0.00041 -0.00243 -0.00201 -2.14705 D72 0.01663 -0.00002 0.00002 0.00147 0.00150 0.01813 D73 2.04181 -0.00005 0.00014 0.00197 0.00211 2.04392 D74 2.11271 -0.00041 0.00030 -0.00256 -0.00226 2.11044 D75 -2.00881 0.00002 -0.00009 0.00134 0.00125 -2.00756 D76 0.01637 0.00000 0.00003 0.00184 0.00186 0.01823 D77 0.03390 -0.00038 -0.00052 -0.01255 -0.01307 0.02083 D78 -2.00887 -0.00014 -0.00103 -0.01221 -0.01324 -2.02211 D79 2.06224 0.00002 -0.00053 -0.00984 -0.01038 2.05186 D80 -0.03812 0.00042 0.00058 0.01196 0.01254 -0.02558 D81 2.00355 0.00019 0.00107 0.01189 0.01295 2.01650 D82 -2.06625 0.00003 0.00059 0.00945 0.01004 -2.05621 Item Value Threshold Converged? Maximum Force 0.001831 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.046823 0.001800 NO RMS Displacement 0.006433 0.001200 NO Predicted change in Energy=-4.136285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854530 0.732910 -0.775950 2 6 0 0.941094 1.383125 0.011189 3 6 0 0.929205 -1.344494 0.004033 4 6 0 1.843913 -0.698525 -0.782209 5 1 0 2.452028 1.254748 -1.515311 6 1 0 2.431453 -1.221555 -1.529192 7 6 0 -0.795161 0.754883 -1.153758 8 1 0 -0.439496 1.505611 -1.831624 9 6 0 -0.823850 -0.623128 -1.172147 10 1 0 -0.470605 -1.376913 -1.845875 11 1 0 0.746658 -2.414570 -0.101355 12 1 0 0.783636 2.459565 -0.075842 13 6 0 0.450363 -0.753374 1.303599 14 1 0 -0.564419 -1.132284 1.541540 15 1 0 1.110847 -1.136980 2.109838 16 6 0 0.468374 0.787094 1.312535 17 1 0 -0.532363 1.187060 1.573165 18 1 0 1.152236 1.145481 2.110908 19 8 0 -1.908466 -1.088357 -0.399198 20 8 0 -1.870077 1.239974 -0.374205 21 6 0 -2.583386 0.082260 0.137542 22 1 0 -2.496003 0.068388 1.231980 23 1 0 -3.607716 0.103183 -0.259839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369939 0.000000 3 C 2.404206 2.727655 0.000000 4 C 1.431488 2.403712 1.368262 0.000000 5 H 1.084423 2.151652 3.373938 2.173136 0.000000 6 H 2.172589 3.373174 2.150033 1.084780 2.476427 7 C 2.676581 2.183201 2.953185 3.035647 3.305271 8 H 2.640847 2.305860 3.655964 3.342670 2.919571 9 C 3.028123 2.922390 2.230913 2.697164 3.791511 10 H 3.316979 3.613778 2.320061 2.636018 3.946732 11 H 3.404275 3.804335 1.090639 2.147636 4.286193 12 H 2.149024 1.091371 3.807681 3.405389 2.511412 13 C 2.916376 2.544754 1.505850 2.509100 3.998184 14 H 3.834191 3.306936 2.154037 3.374613 4.913370 15 H 3.518142 3.283911 2.123787 3.015553 4.545419 16 C 2.507216 1.507388 2.543268 2.913267 3.485728 17 H 3.379623 2.156220 3.317698 3.840560 4.295330 18 H 2.999563 2.123647 3.269349 3.499843 3.853682 19 O 4.197511 3.794289 2.877600 3.791967 5.074422 20 O 3.780372 2.841073 3.828644 4.209271 4.470227 21 C 4.577435 3.759012 3.793646 4.588741 5.427895 22 H 4.837407 3.877176 3.903350 4.845614 5.782566 23 H 5.522596 4.733221 4.769597 5.534967 6.294665 6 7 8 9 10 6 H 0.000000 7 C 3.802406 0.000000 8 H 3.971303 1.072190 0.000000 9 C 3.329053 1.378432 2.261452 0.000000 10 H 2.923417 2.264711 2.882727 1.070927 0.000000 11 H 2.510087 3.678340 4.446190 2.611964 2.366814 12 H 4.286977 2.561336 2.342829 3.645393 4.407347 13 C 3.488354 3.140824 3.965411 2.787455 3.340086 14 H 4.290992 3.298374 4.283961 2.773201 3.397532 15 H 3.872169 4.226472 4.992191 3.844285 4.266876 16 C 3.995467 2.771310 3.350556 3.135636 3.942102 17 H 4.920391 2.773437 3.420919 3.301285 4.274062 18 H 4.526541 3.821383 4.266950 4.220349 4.965100 19 O 4.486594 2.281741 3.307323 1.410773 2.059996 20 O 5.088838 1.413669 2.059416 2.280888 3.312466 21 C 5.443027 2.305998 3.240340 2.304089 3.244530 22 H 5.793776 3.009300 3.959861 3.009006 3.957818 23 H 6.311715 3.022296 3.804593 3.018235 3.814140 11 12 13 14 15 11 H 0.000000 12 H 4.874342 0.000000 13 C 2.195737 3.512393 0.000000 14 H 2.462171 4.163479 1.109040 0.000000 15 H 2.579583 4.221303 1.110592 1.769039 0.000000 16 C 3.511009 2.196392 1.540600 2.191601 2.179570 17 H 4.172727 2.463808 2.191734 2.319780 2.896431 18 H 4.211005 2.577704 2.179455 2.908487 2.282836 19 O 2.982823 4.465392 2.928448 2.361113 3.926051 20 O 4.503047 2.935747 3.488969 3.316991 4.550416 21 C 4.168984 4.127220 3.355832 2.742728 4.361634 22 H 4.296244 4.264288 3.059656 2.295312 3.902936 23 H 5.032372 4.987020 4.432384 3.746065 5.423855 16 17 18 19 20 16 C 0.000000 17 H 1.108772 0.000000 18 H 1.110634 1.768833 0.000000 19 O 3.478033 3.310800 4.545169 0.000000 20 O 2.918654 2.363161 3.913961 2.328782 0.000000 21 C 3.345241 2.736474 4.356545 1.453944 1.452927 22 H 3.051321 2.285545 3.904138 2.084226 2.084281 23 H 4.422059 3.740654 5.418853 2.080057 2.079607 21 22 23 21 C 0.000000 22 H 1.098008 0.000000 23 H 1.098909 1.860817 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 2.012436 0.744050 -0.689071 2 6 0 1.108885 1.363533 0.133469 3 6 0 1.158954 -1.363352 0.092359 4 6 0 2.034260 -0.687072 -0.713015 5 1 0 2.575022 1.288337 -1.439552 6 1 0 2.610478 -1.187438 -1.483958 7 6 0 -0.647371 0.709128 -0.986212 8 1 0 -0.329780 1.475895 -1.665032 9 6 0 -0.645194 -0.668861 -1.021061 10 1 0 -0.295604 -1.406203 -1.714601 11 1 0 0.997709 -2.436041 -0.020912 12 1 0 0.924349 2.436995 0.064793 13 6 0 0.706681 -0.798967 1.413155 14 1 0 -0.291460 -1.204081 1.676911 15 1 0 1.400055 -1.176723 2.194147 16 6 0 0.689842 0.741291 1.440923 17 1 0 -0.311323 1.114843 1.736731 18 1 0 1.389425 1.105910 2.222680 19 8 0 -1.694810 -1.168242 -0.221556 20 8 0 -1.708752 1.159892 -0.168445 21 6 0 -2.379525 -0.020033 0.350049 22 1 0 -2.258461 -0.044881 1.441080 23 1 0 -3.415726 -0.018123 -0.015856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8989528 1.0898777 1.0135514 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0193668145 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 0.000110 -0.000543 Ang= -0.26 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) = -0.832570965230E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124802 -0.000927820 -0.000039103 2 6 0.016806501 0.006386941 0.011838838 3 6 0.015328367 -0.006699438 0.010539220 4 6 -0.000165012 0.000901919 0.000053239 5 1 0.000131200 0.000334915 -0.000218892 6 1 0.000165521 -0.000344253 -0.000202260 7 6 -0.016717091 -0.006672691 -0.011123826 8 1 0.000005735 -0.000171203 -0.000230324 9 6 -0.014936741 0.007010803 -0.009856738 10 1 0.000014211 0.000165534 -0.000145093 11 1 0.000036789 0.000204393 -0.000003942 12 1 -0.000045769 -0.000263061 -0.000050008 13 6 -0.000297148 0.000235555 -0.000438736 14 1 0.000081965 0.000047523 -0.000001752 15 1 0.000017256 0.000001695 0.000048860 16 6 -0.000242199 -0.000143415 -0.000376477 17 1 0.000112820 -0.000068698 -0.000028845 18 1 0.000026006 -0.000003592 0.000052355 19 8 -0.000182332 -0.000135384 0.000190007 20 8 -0.000119776 0.000164726 0.000208179 21 6 -0.000420396 -0.000025930 0.000146012 22 1 0.000127604 0.000003407 -0.000330983 23 1 0.000397293 -0.000001925 -0.000029730 ------------------------------------------------------------------- Cartesian Forces: Max 0.016806501 RMS 0.004927069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020284220 RMS 0.002247757 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.37D-05 DEPred=-4.14D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 2.4000D+00 1.5449D-01 Trust test= 1.06D+00 RLast= 5.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00337 0.00530 0.00822 0.01338 0.01649 Eigenvalues --- 0.01746 0.01777 0.02132 0.02261 0.02825 Eigenvalues --- 0.02949 0.03263 0.03366 0.04253 0.04396 Eigenvalues --- 0.04803 0.05167 0.06685 0.06985 0.07089 Eigenvalues --- 0.07581 0.07673 0.08010 0.08444 0.08457 Eigenvalues --- 0.09529 0.10355 0.10752 0.10822 0.11539 Eigenvalues --- 0.11772 0.12153 0.12992 0.14671 0.15027 Eigenvalues --- 0.15839 0.20002 0.20552 0.25576 0.25735 Eigenvalues --- 0.28099 0.28690 0.33093 0.33362 0.33730 Eigenvalues --- 0.33924 0.34099 0.34254 0.34295 0.34312 Eigenvalues --- 0.34346 0.34696 0.34727 0.35176 0.35725 Eigenvalues --- 0.38150 0.38427 0.43154 0.45724 0.49279 Eigenvalues --- 0.614761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.04058906D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15067 -0.12411 -0.06820 0.04164 Iteration 1 RMS(Cart)= 0.00224121 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000736 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58881 0.00057 -0.00025 0.00132 0.00107 2.58988 R2 2.70512 0.00032 -0.00068 -0.00042 -0.00110 2.70402 R3 2.04926 0.00038 -0.00001 0.00099 0.00099 2.05025 R4 4.12565 0.02028 0.00000 0.00000 0.00000 4.12565 R5 2.06239 -0.00025 -0.00029 -0.00061 -0.00090 2.06149 R6 2.84855 -0.00005 0.00028 -0.00151 -0.00123 2.84732 R7 2.58564 0.00052 -0.00017 0.00092 0.00074 2.58638 R8 4.21581 0.01901 0.00000 0.00000 0.00000 4.21582 R9 2.06101 -0.00021 -0.00028 -0.00053 -0.00081 2.06020 R10 2.84564 0.00005 0.00026 -0.00128 -0.00102 2.84463 R11 2.04994 0.00039 0.00001 0.00102 0.00103 2.05097 R12 2.02615 0.00003 0.00009 0.00016 0.00024 2.02639 R13 2.60486 -0.00204 -0.00066 -0.00044 -0.00109 2.60376 R14 2.67145 0.00019 0.00011 0.00014 0.00024 2.67169 R15 2.02376 -0.00002 0.00005 0.00006 0.00010 2.02386 R16 2.66598 0.00023 0.00009 0.00028 0.00037 2.66634 R17 2.09578 -0.00009 0.00033 -0.00039 -0.00006 2.09572 R18 2.09871 0.00005 -0.00003 0.00010 0.00006 2.09878 R19 2.91131 0.00044 0.00049 -0.00148 -0.00099 2.91032 R20 2.09527 -0.00013 0.00028 -0.00053 -0.00025 2.09503 R21 2.09879 0.00005 0.00002 0.00011 0.00014 2.09893 R22 2.74756 -0.00015 0.00018 0.00003 0.00022 2.74777 R23 2.74563 -0.00014 0.00020 0.00010 0.00030 2.74594 R24 2.07493 -0.00032 -0.00043 -0.00082 -0.00125 2.07369 R25 2.07664 -0.00036 0.00006 -0.00079 -0.00073 2.07590 A1 2.06256 0.00031 0.00028 0.00012 0.00039 2.06295 A2 2.13026 -0.00033 -0.00080 -0.00109 -0.00189 2.12837 A3 2.07407 0.00008 0.00071 0.00102 0.00173 2.07580 A4 1.65800 0.00035 0.00018 -0.00015 0.00004 1.65804 A5 2.11591 0.00021 -0.00039 0.00033 -0.00004 2.11587 A6 2.11469 -0.00051 -0.00016 0.00068 0.00052 2.11521 A7 1.69767 -0.00055 0.00005 -0.00047 -0.00041 1.69726 A8 1.66843 0.00012 -0.00036 -0.00255 -0.00292 1.66551 A9 1.99720 0.00031 0.00057 0.00009 0.00066 1.99786 A10 1.64056 0.00051 0.00026 0.00018 0.00044 1.64100 A11 2.11715 0.00023 -0.00034 0.00012 -0.00020 2.11695 A12 2.12136 -0.00058 -0.00018 0.00065 0.00046 2.12182 A13 1.70599 -0.00069 0.00045 0.00113 0.00159 1.70758 A14 1.64907 0.00020 -0.00073 -0.00377 -0.00449 1.64457 A15 1.99909 0.00033 0.00050 0.00000 0.00050 1.99959 A16 2.06523 0.00034 0.00031 0.00015 0.00046 2.06570 A17 2.07274 0.00009 0.00068 0.00105 0.00172 2.07446 A18 2.12957 -0.00036 -0.00080 -0.00114 -0.00195 2.12762 A19 1.44250 0.00073 0.00131 0.00087 0.00216 1.44466 A20 1.88740 -0.00117 -0.00007 -0.00060 -0.00067 1.88674 A21 1.78413 0.00036 0.00068 0.00002 0.00070 1.78483 A22 2.34401 -0.00016 -0.00122 -0.00140 -0.00260 2.34141 A23 1.93971 -0.00010 0.00021 0.00086 0.00107 1.94078 A24 1.91194 0.00034 0.00012 0.00042 0.00055 1.91249 A25 1.87535 -0.00075 0.00035 0.00101 0.00136 1.87670 A26 1.41505 0.00045 0.00104 -0.00042 0.00059 1.41565 A27 1.78098 0.00030 0.00065 0.00069 0.00133 1.78231 A28 2.35347 -0.00016 -0.00106 -0.00127 -0.00231 2.35116 A29 1.91597 0.00024 0.00009 0.00030 0.00041 1.91638 A30 1.94568 -0.00006 0.00010 0.00045 0.00056 1.94624 A31 1.91984 -0.00014 0.00048 -0.00026 0.00022 1.92006 A32 1.87738 -0.00007 -0.00045 0.00021 -0.00024 1.87714 A33 1.97556 0.00038 -0.00004 0.00080 0.00076 1.97632 A34 1.84461 0.00006 -0.00010 0.00004 -0.00006 1.84455 A35 1.92952 0.00023 0.00047 -0.00064 -0.00016 1.92936 A36 1.91157 -0.00049 -0.00039 -0.00019 -0.00058 1.91098 A37 1.97581 0.00033 -0.00005 0.00066 0.00060 1.97641 A38 1.92127 -0.00009 0.00047 -0.00034 0.00013 1.92140 A39 1.87538 -0.00009 -0.00044 0.00023 -0.00021 1.87517 A40 1.92998 0.00018 0.00039 -0.00069 -0.00030 1.92968 A41 1.91137 -0.00041 -0.00035 -0.00010 -0.00045 1.91092 A42 1.84457 0.00006 -0.00004 0.00024 0.00020 1.84477 A43 1.86882 -0.00021 -0.00002 -0.00073 -0.00073 1.86809 A44 1.86932 -0.00025 -0.00005 -0.00074 -0.00077 1.86855 A45 1.85836 -0.00012 -0.00021 0.00085 0.00066 1.85903 A46 1.89742 -0.00013 -0.00017 -0.00026 -0.00043 1.89699 A47 1.89076 0.00010 0.00029 -0.00057 -0.00029 1.89047 A48 1.89871 -0.00011 -0.00025 -0.00026 -0.00051 1.89820 A49 1.89135 0.00007 0.00034 -0.00066 -0.00033 1.89102 A50 2.02068 0.00016 -0.00002 0.00092 0.00090 2.02158 D1 -1.17680 -0.00069 0.00017 -0.00055 -0.00038 -1.17718 D2 -2.95055 -0.00031 0.00006 0.00003 0.00010 -2.95045 D3 0.56201 -0.00042 -0.00018 -0.00354 -0.00371 0.55829 D4 1.76945 -0.00030 0.00135 -0.00014 0.00120 1.77066 D5 -0.00430 0.00008 0.00124 0.00044 0.00168 -0.00262 D6 -2.77493 -0.00002 0.00100 -0.00313 -0.00213 -2.77706 D7 -0.00751 0.00004 0.00013 0.00058 0.00071 -0.00680 D8 2.94886 0.00039 0.00110 0.00081 0.00192 2.95078 D9 -2.96019 -0.00029 -0.00083 0.00042 -0.00041 -2.96060 D10 -0.00382 0.00006 0.00014 0.00065 0.00080 -0.00302 D11 -1.32442 -0.00014 0.00076 0.00210 0.00289 -1.32153 D12 1.02009 -0.00023 -0.00007 0.00082 0.00075 1.02084 D13 3.03672 -0.00015 0.00036 0.00107 0.00143 3.03815 D14 0.81191 0.00005 0.00045 0.00232 0.00277 0.81469 D15 -3.12677 -0.00004 -0.00038 0.00104 0.00064 -3.12613 D16 -1.11014 0.00004 0.00004 0.00128 0.00132 -1.10882 D17 2.82879 0.00029 0.00097 0.00185 0.00283 2.83162 D18 -1.10989 0.00020 0.00014 0.00057 0.00070 -1.10919 D19 0.90674 0.00029 0.00056 0.00081 0.00138 0.90812 D20 -0.54133 0.00040 0.00008 0.00259 0.00267 -0.53866 D21 -2.71126 0.00000 -0.00076 0.00328 0.00252 -2.70874 D22 1.57134 0.00003 -0.00070 0.00304 0.00233 1.57367 D23 1.19168 0.00080 0.00003 0.00094 0.00098 1.19266 D24 -0.97825 0.00039 -0.00080 0.00163 0.00083 -0.97742 D25 -2.97884 0.00043 -0.00075 0.00139 0.00064 -2.97820 D26 2.94767 0.00031 0.00003 -0.00079 -0.00076 2.94691 D27 0.77774 -0.00010 -0.00081 -0.00010 -0.00091 0.77683 D28 -1.22285 -0.00007 -0.00076 -0.00034 -0.00110 -1.22395 D29 1.16294 0.00085 -0.00061 -0.00114 -0.00175 1.16119 D30 -1.78707 0.00043 -0.00179 -0.00163 -0.00342 -1.79049 D31 2.93574 0.00040 0.00004 0.00034 0.00037 2.93611 D32 -0.01427 -0.00002 -0.00115 -0.00015 -0.00129 -0.01557 D33 -0.54313 0.00038 0.00012 0.00310 0.00322 -0.53991 D34 2.79004 -0.00004 -0.00106 0.00262 0.00155 2.79159 D35 -1.01871 0.00028 0.00084 0.00123 0.00207 -1.01663 D36 1.32594 0.00018 0.00009 -0.00014 -0.00007 1.32587 D37 -3.03369 0.00016 0.00032 0.00019 0.00049 -3.03319 D38 3.12900 0.00006 0.00103 0.00088 0.00192 3.13092 D39 -0.80954 -0.00004 0.00027 -0.00049 -0.00022 -0.80976 D40 1.11402 -0.00006 0.00050 -0.00016 0.00034 1.11436 D41 1.11250 -0.00021 0.00059 0.00141 0.00201 1.11451 D42 -2.82604 -0.00031 -0.00016 0.00004 -0.00013 -2.82617 D43 -0.90248 -0.00033 0.00006 0.00037 0.00044 -0.90205 D44 2.68093 0.00010 0.00055 -0.00384 -0.00329 2.67764 D45 -1.60127 0.00005 0.00043 -0.00381 -0.00338 -1.60465 D46 0.51288 -0.00037 -0.00041 -0.00340 -0.00380 0.50908 D47 0.97957 -0.00054 0.00073 -0.00178 -0.00105 0.97851 D48 2.98056 -0.00058 0.00061 -0.00175 -0.00114 2.97941 D49 -1.18849 -0.00101 -0.00022 -0.00134 -0.00156 -1.19005 D50 -0.77672 0.00007 0.00049 -0.00124 -0.00075 -0.77747 D51 1.22427 0.00003 0.00037 -0.00121 -0.00084 1.22343 D52 -2.94477 -0.00039 -0.00046 -0.00080 -0.00126 -2.94603 D53 -0.00035 -0.00002 -0.00038 -0.00112 -0.00150 -0.00185 D54 -1.65454 0.00015 -0.00179 -0.00103 -0.00284 -1.65738 D55 1.92315 0.00007 0.00058 0.00033 0.00091 1.92406 D56 1.70245 -0.00023 0.00087 -0.00109 -0.00021 1.70224 D57 0.04826 -0.00005 -0.00054 -0.00101 -0.00154 0.04671 D58 -2.65723 -0.00014 0.00183 0.00036 0.00220 -2.65503 D59 -1.93164 -0.00002 -0.00120 -0.00105 -0.00225 -1.93388 D60 2.69736 0.00016 -0.00261 -0.00096 -0.00358 2.69377 D61 -0.00813 0.00007 -0.00024 0.00040 0.00016 -0.00797 D62 -1.97751 0.00081 -0.00079 -0.00199 -0.00279 -1.98030 D63 2.79151 -0.00010 -0.00251 -0.00312 -0.00562 2.78589 D64 0.02119 -0.00021 -0.00049 -0.00249 -0.00299 0.01820 D65 1.97679 -0.00052 0.00161 0.00345 0.00507 1.98186 D66 -0.00829 0.00009 0.00086 0.00185 0.00272 -0.00557 D67 -2.82220 0.00007 0.00300 0.00333 0.00632 -2.81588 D68 0.01571 -0.00001 0.00023 0.00068 0.00091 0.01662 D69 2.18090 0.00025 0.00111 0.00019 0.00129 2.18219 D70 -2.07650 0.00017 0.00107 0.00002 0.00109 -2.07540 D71 -2.14705 -0.00028 -0.00073 0.00091 0.00018 -2.14687 D72 0.01813 -0.00002 0.00015 0.00042 0.00057 0.01870 D73 2.04392 -0.00010 0.00011 0.00025 0.00037 2.04429 D74 2.11044 -0.00019 -0.00065 0.00135 0.00069 2.11114 D75 -2.00756 0.00007 0.00023 0.00085 0.00108 -2.00648 D76 0.01823 -0.00001 0.00019 0.00069 0.00088 0.01911 D77 0.02083 -0.00022 -0.00115 -0.00329 -0.00444 0.01640 D78 -2.02211 0.00004 -0.00067 -0.00330 -0.00397 -2.02608 D79 2.05186 -0.00015 -0.00072 -0.00390 -0.00462 2.04724 D80 -0.02558 0.00027 0.00101 0.00352 0.00454 -0.02104 D81 2.01650 0.00000 0.00059 0.00354 0.00413 2.02063 D82 -2.05621 0.00018 0.00062 0.00408 0.00470 -2.05152 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.010675 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-8.233727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855274 0.732825 -0.777084 2 6 0 0.942430 1.383263 0.011541 3 6 0 0.931905 -1.345261 0.003898 4 6 0 1.845590 -0.698033 -0.783181 5 1 0 2.451870 1.256865 -1.516383 6 1 0 2.433489 -1.222667 -1.529548 7 6 0 -0.795349 0.754694 -1.150953 8 1 0 -0.440710 1.502913 -1.832324 9 6 0 -0.823670 -0.622764 -1.167822 10 1 0 -0.471991 -1.375405 -1.843732 11 1 0 0.750815 -2.415152 -0.101440 12 1 0 0.784491 2.459133 -0.075691 13 6 0 0.450210 -0.753745 1.301604 14 1 0 -0.564977 -1.132624 1.537702 15 1 0 1.109096 -1.136966 2.109379 16 6 0 0.468088 0.786196 1.311067 17 1 0 -0.532973 1.185641 1.570689 18 1 0 1.151004 1.143920 2.110648 19 8 0 -1.907975 -1.088036 -0.394106 20 8 0 -1.869941 1.241123 -0.371553 21 6 0 -2.585032 0.083469 0.138296 22 1 0 -2.501652 0.070874 1.232400 23 1 0 -3.607200 0.103836 -0.263585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370504 0.000000 3 C 2.404368 2.728555 0.000000 4 C 1.430904 2.403970 1.368655 0.000000 5 H 1.084946 2.151497 3.375294 2.174117 0.000000 6 H 2.173588 3.374771 2.149707 1.085325 2.479635 7 C 2.676950 2.183201 2.954133 3.036483 3.306078 8 H 2.641611 2.308079 3.656211 3.342459 2.920167 9 C 3.027712 2.921327 2.230913 2.697881 3.792580 10 H 3.316404 3.612876 2.320683 2.637193 3.947780 11 H 3.403834 3.804923 1.090209 2.147511 4.287116 12 H 2.149108 1.090894 3.808081 3.405021 2.510218 13 C 2.916340 2.544278 1.505312 2.509286 3.998781 14 H 3.833504 3.306226 2.153701 3.374345 4.913091 15 H 3.519171 3.283330 2.123166 3.016950 4.547485 16 C 2.507490 1.506737 2.543016 2.913129 3.485885 17 H 3.379468 2.155646 3.317555 3.840116 4.294692 18 H 3.000665 2.122979 3.268398 3.499926 3.854915 19 O 4.198125 3.794295 2.879147 3.793775 5.076053 20 O 3.781540 2.841900 3.831538 4.211286 4.470898 21 C 4.579946 3.761452 3.798445 4.592416 5.430029 22 H 4.843450 3.882598 3.912029 4.853071 5.787898 23 H 5.522493 4.734106 4.772306 5.535873 6.293752 6 7 8 9 10 6 H 0.000000 7 C 3.805087 0.000000 8 H 3.972591 1.072318 0.000000 9 C 3.331639 1.377853 2.259806 0.000000 10 H 2.926407 2.263145 2.878511 1.070981 0.000000 11 H 2.508566 3.679678 4.446001 2.613203 2.368947 12 H 4.288187 2.560702 2.345471 3.643765 4.405497 13 C 3.488367 3.137171 3.963300 2.781725 3.336174 14 H 4.290330 3.293009 4.280020 2.765274 3.391414 15 H 3.873390 4.223156 4.990779 3.839275 4.264244 16 C 3.995926 2.767455 3.349702 3.130288 3.938151 17 H 4.920499 2.768012 3.419016 3.294583 4.268601 18 H 4.527309 3.818092 4.267254 4.215314 4.961677 19 O 4.489506 2.281756 3.306714 1.410969 2.060594 20 O 5.092222 1.413797 2.060360 2.280965 3.311766 21 C 5.447317 2.305574 3.239797 2.303716 3.243716 22 H 5.801484 3.009892 3.961156 3.009622 3.959020 23 H 6.312860 3.019527 3.800660 3.015565 3.809797 11 12 13 14 15 11 H 0.000000 12 H 4.874469 0.000000 13 C 2.195260 3.511591 0.000000 14 H 2.462311 4.162310 1.109007 0.000000 15 H 2.578729 4.220406 1.110625 1.768998 0.000000 16 C 3.510519 2.195889 1.540074 2.190995 2.178702 17 H 4.172510 2.463344 2.190953 2.318720 2.895009 18 H 4.209569 2.577634 2.178714 2.907835 2.281270 19 O 2.985976 4.464658 2.923734 2.353192 3.920783 20 O 4.506625 2.935488 3.487414 3.314040 4.548075 21 C 4.174741 4.128348 3.356622 2.741868 4.361331 22 H 4.305577 4.267742 3.065660 2.300505 3.907104 23 H 5.036257 4.986951 4.432588 3.745475 5.423466 16 17 18 19 20 16 C 0.000000 17 H 1.108640 0.000000 18 H 1.110707 1.768919 0.000000 19 O 3.473620 3.304642 4.540129 0.000000 20 O 2.916256 2.358573 3.911122 2.329579 0.000000 21 C 3.345260 2.734498 4.355765 1.454058 1.453088 22 H 3.055688 2.287541 3.906999 2.083518 2.083557 23 H 4.421891 3.739751 5.418418 2.079654 2.079218 21 22 23 21 C 0.000000 22 H 1.097349 0.000000 23 H 1.098521 1.860455 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 2.013462 0.747053 -0.685675 2 6 0 1.108661 1.364048 0.138300 3 6 0 1.162156 -1.363554 0.089954 4 6 0 2.037293 -0.683391 -0.712997 5 1 0 2.576007 1.295792 -1.433697 6 1 0 2.615630 -1.183024 -1.483596 7 6 0 -0.646613 0.710764 -0.983573 8 1 0 -0.329466 1.476965 -1.663440 9 6 0 -0.642973 -0.666593 -1.020329 10 1 0 -0.293296 -1.400816 -1.717210 11 1 0 1.003343 -2.435855 -0.026253 12 1 0 0.922991 2.436966 0.071778 13 6 0 0.704261 -0.802431 1.409589 14 1 0 -0.294502 -1.208875 1.668768 15 1 0 1.394986 -1.181304 2.192431 16 6 0 0.686147 0.737202 1.441682 17 1 0 -0.316143 1.108779 1.735667 18 1 0 1.383207 1.099678 2.226786 19 8 0 -1.693281 -1.168768 -0.223141 20 8 0 -1.709454 1.160071 -0.166679 21 6 0 -2.382108 -0.021582 0.345863 22 1 0 -2.266964 -0.047873 1.436838 23 1 0 -3.415627 -0.019950 -0.026408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009366 1.0899044 1.0129263 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0446138653 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001219 0.000598 -0.000335 Ang= -0.16 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) = -0.833474374576E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289939 -0.000184136 0.000166308 2 6 0.016934998 0.005911631 0.011031993 3 6 0.015388762 -0.006238325 0.009979603 4 6 -0.000236007 0.000248238 0.000112555 5 1 0.000040713 0.000078513 -0.000079910 6 1 0.000069879 -0.000078569 -0.000076630 7 6 -0.016695155 -0.005984512 -0.011312593 8 1 0.000032404 -0.000052206 -0.000049632 9 6 -0.015113313 0.006257548 -0.010157687 10 1 0.000065052 0.000037992 -0.000018664 11 1 0.000023604 0.000004733 -0.000018184 12 1 -0.000008599 -0.000034046 -0.000041025 13 6 -0.000130620 -0.000018109 -0.000009695 14 1 0.000031377 -0.000019459 0.000038413 15 1 0.000017788 -0.000050709 0.000109831 16 6 -0.000070422 0.000049369 0.000027221 17 1 0.000035442 0.000020001 0.000039055 18 1 0.000009964 0.000037390 0.000103745 19 8 -0.000067539 0.000013315 0.000068105 20 8 0.000000839 0.000018731 0.000078398 21 6 -0.000312199 -0.000018653 0.000070070 22 1 0.000094814 0.000000889 -0.000014541 23 1 0.000178157 0.000000374 -0.000046736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016934998 RMS 0.004864211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020294888 RMS 0.002248075 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.03D-06 DEPred=-8.23D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 2.4000D+00 6.9605D-02 Trust test= 1.10D+00 RLast= 2.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00336 0.00518 0.00796 0.01341 0.01646 Eigenvalues --- 0.01748 0.01778 0.02148 0.02286 0.02818 Eigenvalues --- 0.02865 0.03225 0.03360 0.04123 0.04347 Eigenvalues --- 0.04801 0.05231 0.06535 0.06916 0.07191 Eigenvalues --- 0.07589 0.07680 0.08013 0.08453 0.08464 Eigenvalues --- 0.09795 0.10089 0.10836 0.10937 0.11542 Eigenvalues --- 0.11766 0.12030 0.13037 0.14586 0.15036 Eigenvalues --- 0.15839 0.19975 0.20692 0.25734 0.26125 Eigenvalues --- 0.28613 0.29975 0.32643 0.33616 0.33726 Eigenvalues --- 0.33863 0.34253 0.34292 0.34304 0.34331 Eigenvalues --- 0.34465 0.34676 0.34928 0.35177 0.35527 Eigenvalues --- 0.38133 0.38432 0.43151 0.45390 0.49355 Eigenvalues --- 0.608451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.59362400D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99976 0.03780 -0.04974 -0.00922 0.02140 Iteration 1 RMS(Cart)= 0.00060767 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000530 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58988 0.00010 -0.00005 -0.00074 -0.00080 2.58908 R2 2.70402 0.00058 -0.00031 -0.00017 -0.00049 2.70353 R3 2.05025 0.00011 0.00012 0.00032 0.00044 2.05069 R4 4.12565 0.02029 0.00000 0.00000 0.00000 4.12565 R5 2.06149 -0.00003 -0.00015 -0.00003 -0.00018 2.06131 R6 2.84732 0.00040 -0.00001 0.00036 0.00035 2.84767 R7 2.58638 0.00023 -0.00004 -0.00041 -0.00045 2.58593 R8 4.21582 0.01906 0.00000 0.00000 0.00000 4.21582 R9 2.06020 -0.00001 -0.00013 0.00002 -0.00011 2.06008 R10 2.84463 0.00044 -0.00001 0.00038 0.00037 2.84500 R11 2.05097 0.00013 0.00013 0.00036 0.00049 2.05145 R12 2.02639 0.00001 0.00005 -0.00001 0.00005 2.02643 R13 2.60376 -0.00145 -0.00006 0.00003 -0.00002 2.60374 R14 2.67169 0.00008 0.00015 0.00004 0.00019 2.67188 R15 2.02386 0.00001 0.00002 0.00001 0.00003 2.02389 R16 2.66634 0.00013 0.00013 0.00015 0.00028 2.66662 R17 2.09572 -0.00001 0.00007 -0.00012 -0.00005 2.09567 R18 2.09878 0.00011 0.00002 0.00032 0.00033 2.09911 R19 2.91032 0.00078 0.00019 0.00007 0.00026 2.91057 R20 2.09503 -0.00002 0.00006 -0.00014 -0.00007 2.09495 R21 2.09893 0.00009 0.00003 0.00027 0.00029 2.09923 R22 2.74777 -0.00004 0.00011 0.00000 0.00011 2.74788 R23 2.74594 -0.00003 0.00012 0.00004 0.00016 2.74610 R24 2.07369 -0.00001 -0.00016 0.00002 -0.00014 2.07355 R25 2.07590 -0.00015 -0.00019 -0.00035 -0.00055 2.07536 A1 2.06295 0.00039 0.00010 0.00008 0.00019 2.06314 A2 2.12837 -0.00022 -0.00034 -0.00010 -0.00045 2.12792 A3 2.07580 -0.00010 0.00031 0.00003 0.00033 2.07613 A4 1.65804 0.00019 -0.00042 -0.00040 -0.00081 1.65723 A5 2.11587 0.00025 -0.00011 -0.00014 -0.00024 2.11563 A6 2.11521 -0.00053 0.00001 0.00041 0.00042 2.11562 A7 1.69726 -0.00057 -0.00023 -0.00020 -0.00043 1.69683 A8 1.66551 0.00043 0.00023 0.00006 0.00029 1.66580 A9 1.99786 0.00025 0.00024 -0.00007 0.00016 1.99802 A10 1.64100 0.00033 -0.00036 -0.00028 -0.00064 1.64037 A11 2.11695 0.00028 -0.00008 -0.00015 -0.00021 2.11674 A12 2.12182 -0.00061 -0.00002 0.00038 0.00035 2.12218 A13 1.70758 -0.00075 -0.00029 0.00051 0.00023 1.70781 A14 1.64457 0.00055 0.00021 -0.00059 -0.00038 1.64419 A15 1.99959 0.00028 0.00023 -0.00011 0.00012 1.99971 A16 2.06570 0.00039 0.00010 0.00010 0.00020 2.06590 A17 2.07446 -0.00009 0.00030 0.00000 0.00030 2.07476 A18 2.12762 -0.00023 -0.00034 -0.00005 -0.00038 2.12724 A19 1.44466 0.00065 0.00087 -0.00031 0.00055 1.44522 A20 1.88674 -0.00118 0.00004 -0.00036 -0.00032 1.88642 A21 1.78483 0.00043 0.00008 -0.00046 -0.00039 1.78444 A22 2.34141 -0.00005 -0.00063 -0.00001 -0.00064 2.34077 A23 1.94078 -0.00010 0.00013 0.00051 0.00064 1.94142 A24 1.91249 0.00024 0.00002 0.00003 0.00006 1.91255 A25 1.87670 -0.00085 0.00000 0.00027 0.00027 1.87697 A26 1.41565 0.00045 0.00103 -0.00113 -0.00011 1.41554 A27 1.78231 0.00038 0.00009 0.00014 0.00022 1.78254 A28 2.35116 -0.00007 -0.00063 -0.00005 -0.00066 2.35049 A29 1.91638 0.00016 0.00003 -0.00006 -0.00002 1.91636 A30 1.94624 -0.00005 0.00009 0.00044 0.00054 1.94678 A31 1.92006 -0.00013 0.00021 -0.00001 0.00020 1.92026 A32 1.87714 -0.00003 -0.00018 0.00042 0.00024 1.87739 A33 1.97632 0.00028 0.00000 -0.00012 -0.00012 1.97620 A34 1.84455 0.00002 -0.00011 -0.00040 -0.00052 1.84403 A35 1.92936 0.00026 0.00024 -0.00005 0.00019 1.92954 A36 1.91098 -0.00042 -0.00018 0.00017 -0.00001 1.91097 A37 1.97641 0.00026 -0.00003 -0.00014 -0.00016 1.97625 A38 1.92140 -0.00007 0.00018 -0.00003 0.00015 1.92155 A39 1.87517 -0.00007 -0.00012 0.00047 0.00036 1.87553 A40 1.92968 0.00019 0.00022 -0.00006 0.00016 1.92984 A41 1.91092 -0.00035 -0.00015 0.00014 -0.00002 1.91090 A42 1.84477 0.00001 -0.00012 -0.00039 -0.00051 1.84426 A43 1.86809 -0.00009 -0.00007 0.00004 -0.00001 1.86809 A44 1.86855 -0.00012 -0.00008 0.00003 -0.00003 1.86852 A45 1.85903 -0.00018 0.00000 -0.00001 0.00001 1.85903 A46 1.89699 -0.00010 -0.00025 -0.00006 -0.00032 1.89667 A47 1.89047 0.00013 0.00008 -0.00034 -0.00026 1.89020 A48 1.89820 -0.00008 -0.00027 -0.00007 -0.00035 1.89786 A49 1.89102 0.00011 0.00009 -0.00040 -0.00032 1.89070 A50 2.02158 0.00010 0.00033 0.00083 0.00116 2.02274 D1 -1.17718 -0.00081 -0.00020 -0.00055 -0.00074 -1.17792 D2 -2.95045 -0.00031 0.00036 -0.00002 0.00033 -2.95012 D3 0.55829 -0.00029 -0.00018 -0.00065 -0.00083 0.55746 D4 1.77066 -0.00043 0.00021 -0.00051 -0.00030 1.77035 D5 -0.00262 0.00007 0.00076 0.00001 0.00077 -0.00184 D6 -2.77706 0.00010 0.00022 -0.00061 -0.00039 -2.77745 D7 -0.00680 0.00003 0.00002 0.00014 0.00017 -0.00664 D8 2.95078 0.00041 0.00037 0.00047 0.00083 2.95161 D9 -2.96060 -0.00033 -0.00029 0.00012 -0.00017 -2.96077 D10 -0.00302 0.00006 0.00005 0.00044 0.00049 -0.00253 D11 -1.32153 -0.00022 0.00049 0.00089 0.00138 -1.32014 D12 1.02084 -0.00021 0.00013 0.00072 0.00085 1.02169 D13 3.03815 -0.00021 0.00021 0.00039 0.00060 3.03875 D14 0.81469 -0.00002 0.00027 0.00062 0.00090 0.81558 D15 -3.12613 -0.00002 -0.00008 0.00046 0.00036 -3.12576 D16 -1.10882 -0.00002 -0.00001 0.00013 0.00012 -1.10870 D17 2.83162 0.00022 0.00052 0.00052 0.00105 2.83267 D18 -1.10919 0.00022 0.00016 0.00036 0.00051 -1.10868 D19 0.90812 0.00023 0.00023 0.00003 0.00027 0.90838 D20 -0.53866 0.00032 0.00022 0.00032 0.00054 -0.53812 D21 -2.70874 -0.00007 -0.00019 0.00052 0.00033 -2.70841 D22 1.57367 0.00000 -0.00008 0.00074 0.00066 1.57434 D23 1.19266 0.00071 -0.00013 -0.00003 -0.00016 1.19250 D24 -0.97742 0.00032 -0.00053 0.00017 -0.00036 -0.97779 D25 -2.97820 0.00038 -0.00042 0.00039 -0.00003 -2.97823 D26 2.94691 0.00033 -0.00023 -0.00024 -0.00047 2.94644 D27 0.77683 -0.00006 -0.00063 -0.00004 -0.00067 0.77615 D28 -1.22395 0.00000 -0.00052 0.00018 -0.00034 -1.22429 D29 1.16119 0.00102 0.00016 -0.00008 0.00008 1.16127 D30 -1.79049 0.00060 -0.00027 -0.00042 -0.00069 -1.79118 D31 2.93611 0.00039 -0.00042 0.00032 -0.00009 2.93602 D32 -0.01557 -0.00003 -0.00085 -0.00002 -0.00086 -0.01643 D33 -0.53991 0.00025 0.00014 0.00074 0.00088 -0.53903 D34 2.79159 -0.00016 -0.00029 0.00040 0.00012 2.79171 D35 -1.01663 0.00027 0.00004 0.00060 0.00064 -1.01600 D36 1.32587 0.00025 -0.00030 0.00025 -0.00007 1.32580 D37 -3.03319 0.00024 -0.00004 0.00050 0.00045 -3.03274 D38 3.13092 0.00004 0.00021 0.00072 0.00094 3.13187 D39 -0.80976 0.00002 -0.00013 0.00037 0.00024 -0.80952 D40 1.11436 0.00001 0.00013 0.00062 0.00076 1.11512 D41 1.11451 -0.00024 -0.00001 0.00087 0.00086 1.11537 D42 -2.82617 -0.00025 -0.00035 0.00052 0.00016 -2.82601 D43 -0.90205 -0.00026 -0.00009 0.00077 0.00067 -0.90137 D44 2.67764 0.00015 0.00031 -0.00128 -0.00096 2.67667 D45 -1.60465 0.00008 0.00019 -0.00153 -0.00134 -1.60599 D46 0.50908 -0.00030 -0.00016 -0.00111 -0.00127 0.50781 D47 0.97851 -0.00049 0.00061 -0.00063 -0.00002 0.97849 D48 2.97941 -0.00056 0.00049 -0.00088 -0.00040 2.97901 D49 -1.19005 -0.00093 0.00014 -0.00046 -0.00033 -1.19038 D50 -0.77747 0.00003 0.00079 -0.00090 -0.00011 -0.77758 D51 1.22343 -0.00003 0.00067 -0.00116 -0.00049 1.22294 D52 -2.94603 -0.00041 0.00032 -0.00073 -0.00042 -2.94645 D53 -0.00185 0.00000 -0.00009 -0.00065 -0.00074 -0.00260 D54 -1.65738 0.00024 -0.00133 0.00075 -0.00060 -1.65798 D55 1.92406 0.00009 0.00003 -0.00039 -0.00036 1.92371 D56 1.70224 -0.00028 0.00092 -0.00148 -0.00055 1.70169 D57 0.04671 -0.00004 -0.00032 -0.00008 -0.00040 0.04631 D58 -2.65503 -0.00019 0.00105 -0.00121 -0.00016 -2.65519 D59 -1.93388 -0.00003 -0.00022 0.00006 -0.00016 -1.93404 D60 2.69377 0.00021 -0.00146 0.00145 -0.00001 2.69376 D61 -0.00797 0.00006 -0.00009 0.00032 0.00023 -0.00774 D62 -1.98030 0.00083 0.00047 -0.00051 -0.00004 -1.98034 D63 2.78589 -0.00002 -0.00053 -0.00010 -0.00062 2.78527 D64 0.01820 -0.00020 0.00057 -0.00113 -0.00057 0.01763 D65 1.98186 -0.00061 -0.00036 0.00096 0.00061 1.98247 D66 -0.00557 0.00010 -0.00042 0.00062 0.00020 -0.00537 D67 -2.81588 0.00001 0.00082 -0.00013 0.00068 -2.81521 D68 0.01662 -0.00003 -0.00003 0.00048 0.00044 0.01706 D69 2.18219 0.00022 0.00035 0.00029 0.00064 2.18283 D70 -2.07540 0.00014 0.00024 -0.00013 0.00011 -2.07530 D71 -2.14687 -0.00026 -0.00049 0.00062 0.00013 -2.14674 D72 0.01870 -0.00002 -0.00010 0.00043 0.00033 0.01903 D73 2.04429 -0.00010 -0.00022 0.00001 -0.00020 2.04409 D74 2.11114 -0.00018 -0.00039 0.00105 0.00066 2.11180 D75 -2.00648 0.00007 0.00000 0.00086 0.00086 -2.00562 D76 0.01911 -0.00001 -0.00011 0.00044 0.00033 0.01944 D77 0.01640 -0.00022 0.00075 -0.00128 -0.00054 0.01586 D78 -2.02608 0.00002 0.00118 -0.00116 0.00002 -2.02607 D79 2.04724 -0.00013 0.00088 -0.00192 -0.00104 2.04620 D80 -0.02104 0.00026 -0.00080 0.00147 0.00067 -0.02037 D81 2.02063 0.00001 -0.00122 0.00136 0.00013 2.02077 D82 -2.05152 0.00015 -0.00093 0.00207 0.00113 -2.05038 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.117011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854350 0.732919 -0.777391 2 6 0 0.942383 1.383073 0.011751 3 6 0 0.932433 -1.345349 0.003952 4 6 0 1.845095 -0.697683 -0.783535 5 1 0 2.450405 1.257594 -1.517020 6 1 0 2.433148 -1.222524 -1.530008 7 6 0 -0.795131 0.754566 -1.151173 8 1 0 -0.440175 1.501973 -1.833308 9 6 0 -0.823434 -0.622888 -1.167353 10 1 0 -0.471643 -1.375367 -1.843413 11 1 0 0.751857 -2.415240 -0.101660 12 1 0 0.784164 2.458776 -0.075819 13 6 0 0.450188 -0.754104 1.301805 14 1 0 -0.564916 -1.133201 1.537782 15 1 0 1.108718 -1.137482 2.110038 16 6 0 0.468067 0.785971 1.311486 17 1 0 -0.532822 1.185530 1.571428 18 1 0 1.150886 1.143616 2.111401 19 8 0 -1.907859 -1.087812 -0.393329 20 8 0 -1.869612 1.241474 -0.371740 21 6 0 -2.585107 0.084025 0.138254 22 1 0 -2.501619 0.071888 1.232280 23 1 0 -3.606579 0.104347 -0.264604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370083 0.000000 3 C 2.404086 2.728452 0.000000 4 C 1.430645 2.403521 1.368415 0.000000 5 H 1.085181 2.151050 3.375339 2.174283 0.000000 6 H 2.173752 3.374691 2.149481 1.085582 2.480212 7 C 2.675804 2.183201 2.954392 3.035618 3.304601 8 H 2.640312 2.308646 3.656067 3.341103 2.918084 9 C 3.026683 2.921006 2.230914 2.697027 3.791636 10 H 3.315345 3.612491 2.320579 2.636261 3.946819 11 H 3.403382 3.804779 1.090150 2.147120 4.286959 12 H 2.148507 1.090797 3.807849 3.404360 2.509235 13 C 2.916499 2.544410 1.505508 2.509501 3.999197 14 H 3.833442 3.306411 2.153995 3.374365 4.913235 15 H 3.520173 3.283851 2.123649 3.018020 4.548854 16 C 2.507588 1.506923 2.543188 2.913168 3.486049 17 H 3.379408 2.155887 3.318027 3.840161 4.294573 18 H 3.001442 2.123522 3.268641 3.500423 3.855799 19 O 4.197235 3.793842 2.879482 3.793300 5.075242 20 O 3.780353 2.841554 3.832004 4.210576 4.469281 21 C 4.579110 3.761212 3.799242 4.592107 5.428957 22 H 4.842541 3.882016 3.912808 4.852800 5.786803 23 H 5.520851 4.733346 4.772460 5.534735 6.291707 6 7 8 9 10 6 H 0.000000 7 C 3.804496 0.000000 8 H 3.971255 1.072343 0.000000 9 C 3.331128 1.377840 2.259518 0.000000 10 H 2.925645 2.262842 2.877530 1.070998 0.000000 11 H 2.507885 3.679989 4.445684 2.613382 2.368964 12 H 4.287865 2.560252 2.345900 3.643141 4.404781 13 C 3.488655 3.137516 3.963782 2.781380 3.335886 14 H 4.290420 3.293500 4.280648 2.764960 3.391138 15 H 3.874440 4.223740 4.991570 3.839181 4.264259 16 C 3.996209 2.767913 3.350715 3.130096 3.937997 17 H 4.920835 2.768952 3.420665 3.294807 4.268849 18 H 4.527988 3.818734 4.268563 4.215294 4.961696 19 O 4.489380 2.281851 3.306754 1.411114 2.061103 20 O 5.091819 1.413897 2.060905 2.281082 3.311796 21 C 5.447298 2.305702 3.240118 2.303872 3.244003 22 H 5.801523 3.009817 3.961379 3.009528 3.959196 23 H 6.311905 3.018779 3.800040 3.014916 3.809201 11 12 13 14 15 11 H 0.000000 12 H 4.874191 0.000000 13 C 2.195471 3.511693 0.000000 14 H 2.462780 4.162454 1.108980 0.000000 15 H 2.579075 4.220945 1.110802 1.768770 0.000000 16 C 3.510736 2.196089 1.540210 2.191230 2.178943 17 H 4.173149 2.463541 2.191161 2.319197 2.895020 18 H 4.209788 2.578384 2.178937 2.908077 2.281488 19 O 2.986843 4.463865 2.923223 2.352604 3.920339 20 O 4.507394 2.934607 3.487773 3.314753 4.548527 21 C 4.176029 4.127621 3.356983 2.742534 4.361692 22 H 4.307007 4.266700 3.065985 2.301389 3.907374 23 H 5.036947 4.985740 4.432600 3.745909 5.423568 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110863 1.768672 0.000000 19 O 3.473109 3.304403 4.539699 0.000000 20 O 2.916415 2.359245 3.911390 2.329699 0.000000 21 C 3.345307 2.734808 4.355879 1.454114 1.453174 22 H 3.055360 2.287221 3.906693 2.083281 2.083325 23 H 4.421698 3.740047 5.418390 2.079294 2.078843 21 22 23 21 C 0.000000 22 H 1.097274 0.000000 23 H 1.098232 1.860820 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 2.012370 0.748333 -0.685129 2 6 0 1.108272 1.363942 0.139954 3 6 0 1.163023 -1.363475 0.088503 4 6 0 2.036983 -0.681808 -0.714046 5 1 0 2.574247 1.298645 -1.432837 6 1 0 2.615639 -1.180668 -1.485268 7 6 0 -0.646532 0.711500 -0.983143 8 1 0 -0.329232 1.477721 -1.662956 9 6 0 -0.642507 -0.665823 -1.020694 10 1 0 -0.292507 -1.399039 -1.718499 11 1 0 1.004991 -2.435673 -0.029156 12 1 0 0.922050 2.436715 0.074246 13 6 0 0.704385 -0.804175 1.408877 14 1 0 -0.294203 -1.211364 1.667442 15 1 0 1.394830 -1.183890 2.191810 16 6 0 0.685887 0.735549 1.442846 17 1 0 -0.316334 1.106670 1.737501 18 1 0 1.382733 1.097268 2.228710 19 8 0 -1.692846 -1.168778 -0.223782 20 8 0 -1.709426 1.160140 -0.165779 21 6 0 -2.382211 -0.022040 0.345617 22 1 0 -2.267018 -0.049015 1.436494 23 1 0 -3.415044 -0.020280 -0.027700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006850 1.0900471 1.0131285 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0497478012 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\Exo Oxone PreOpt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000527 0.000001 -0.000112 Ang= -0.06 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) = -0.833588084248E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111451 -0.000097970 -0.000091858 2 6 0.016582383 0.006067708 0.011361531 3 6 0.015155365 -0.006278188 0.010217649 4 6 0.000063798 0.000043258 -0.000047206 5 1 0.000009164 -0.000003118 -0.000042534 6 1 0.000010821 0.000002321 -0.000028363 7 6 -0.016785343 -0.006005514 -0.011263951 8 1 -0.000006076 -0.000023500 -0.000000484 9 6 -0.015252305 0.006260236 -0.010162903 10 1 0.000022910 0.000006955 0.000020466 11 1 0.000008297 -0.000033644 0.000017471 12 1 -0.000024949 0.000038884 0.000010961 13 6 -0.000014494 -0.000002266 -0.000017011 14 1 0.000019858 -0.000005691 0.000001923 15 1 -0.000008040 -0.000014029 0.000012721 16 6 0.000012845 0.000013181 0.000006269 17 1 0.000020122 0.000006419 0.000004117 18 1 -0.000010084 0.000009766 0.000005564 19 8 0.000032912 0.000027004 -0.000010545 20 8 0.000078884 0.000000192 -0.000000679 21 6 -0.000090611 -0.000014002 0.000014940 22 1 0.000036466 0.000002749 0.000022853 23 1 0.000026627 -0.000000751 -0.000030930 ------------------------------------------------------------------- Cartesian Forces: Max 0.016785343 RMS 0.004866695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020354526 RMS 0.002255197 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.14D-06 DEPred=-1.12D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-03 DXNew= 2.4000D+00 1.8766D-02 Trust test= 1.02D+00 RLast= 6.26D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00336 0.00501 0.00820 0.01363 0.01637 Eigenvalues --- 0.01756 0.01778 0.02126 0.02258 0.02815 Eigenvalues --- 0.02851 0.03117 0.03361 0.03978 0.04399 Eigenvalues --- 0.04799 0.05194 0.06169 0.06926 0.07196 Eigenvalues --- 0.07599 0.07695 0.08010 0.08451 0.08497 Eigenvalues --- 0.09593 0.09962 0.10757 0.10860 0.11540 Eigenvalues --- 0.11744 0.12114 0.12974 0.14602 0.15070 Eigenvalues --- 0.15812 0.19855 0.20811 0.25729 0.25779 Eigenvalues --- 0.28470 0.31421 0.32977 0.33507 0.33758 Eigenvalues --- 0.34072 0.34253 0.34295 0.34316 0.34349 Eigenvalues --- 0.34437 0.34669 0.34896 0.35175 0.37232 Eigenvalues --- 0.38417 0.40487 0.43126 0.44755 0.52283 Eigenvalues --- 0.629141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.54031977D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03952 0.00439 -0.06775 0.01636 0.00748 Iteration 1 RMS(Cart)= 0.00039829 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 0.00053 0.00005 0.00038 0.00042 2.58951 R2 2.70353 0.00073 -0.00003 -0.00016 -0.00019 2.70334 R3 2.05069 0.00003 0.00010 0.00007 0.00017 2.05087 R4 4.12565 0.02035 0.00000 0.00000 0.00000 4.12565 R5 2.06131 0.00004 -0.00003 0.00009 0.00006 2.06136 R6 2.84767 0.00026 -0.00009 0.00002 -0.00007 2.84760 R7 2.58593 0.00049 0.00004 0.00015 0.00019 2.58612 R8 4.21582 0.01913 0.00000 0.00000 0.00000 4.21582 R9 2.06008 0.00003 -0.00002 0.00006 0.00004 2.06012 R10 2.84500 0.00030 -0.00008 0.00002 -0.00006 2.84494 R11 2.05145 0.00002 0.00010 0.00005 0.00016 2.05161 R12 2.02643 -0.00002 0.00000 -0.00004 -0.00004 2.02639 R13 2.60374 -0.00139 -0.00003 0.00005 0.00002 2.60376 R14 2.67188 -0.00003 0.00003 -0.00012 -0.00009 2.67179 R15 2.02389 -0.00001 0.00000 -0.00002 -0.00002 2.02387 R16 2.66662 0.00001 0.00004 -0.00006 -0.00002 2.66660 R17 2.09567 -0.00002 -0.00005 0.00000 -0.00005 2.09562 R18 2.09911 0.00001 0.00003 0.00004 0.00008 2.09919 R19 2.91057 0.00073 -0.00007 0.00013 0.00006 2.91063 R20 2.09495 -0.00001 -0.00005 0.00000 -0.00005 2.09490 R21 2.09923 0.00000 0.00003 0.00002 0.00005 2.09927 R22 2.74788 -0.00006 0.00001 0.00004 0.00005 2.74792 R23 2.74610 -0.00005 0.00001 0.00007 0.00009 2.74619 R24 2.07355 0.00003 -0.00002 0.00005 0.00003 2.07358 R25 2.07536 -0.00001 -0.00013 -0.00002 -0.00015 2.07521 A1 2.06314 0.00031 0.00000 -0.00005 -0.00005 2.06308 A2 2.12792 -0.00013 -0.00005 0.00003 -0.00002 2.12790 A3 2.07613 -0.00011 0.00004 -0.00004 0.00000 2.07614 A4 1.65723 0.00025 -0.00022 -0.00021 -0.00043 1.65680 A5 2.11563 0.00027 0.00003 0.00003 0.00006 2.11569 A6 2.11562 -0.00057 0.00008 0.00001 0.00009 2.11572 A7 1.69683 -0.00055 -0.00013 -0.00006 -0.00019 1.69664 A8 1.66580 0.00036 0.00004 0.00043 0.00047 1.66627 A9 1.99802 0.00027 0.00000 -0.00009 -0.00009 1.99793 A10 1.64037 0.00040 -0.00020 -0.00003 -0.00022 1.64014 A11 2.11674 0.00027 0.00003 -0.00010 -0.00007 2.11667 A12 2.12218 -0.00062 0.00007 0.00009 0.00016 2.12233 A13 1.70781 -0.00075 -0.00013 0.00041 0.00028 1.70810 A14 1.64419 0.00049 0.00002 -0.00001 0.00001 1.64419 A15 1.99971 0.00029 0.00000 -0.00010 -0.00010 1.99961 A16 2.06590 0.00035 -0.00001 -0.00002 -0.00003 2.06588 A17 2.07476 -0.00011 0.00004 -0.00001 0.00003 2.07479 A18 2.12724 -0.00018 -0.00004 0.00000 -0.00004 2.12720 A19 1.44522 0.00063 0.00014 0.00030 0.00044 1.44566 A20 1.88642 -0.00116 0.00000 -0.00021 -0.00021 1.88621 A21 1.78444 0.00041 -0.00012 -0.00025 -0.00037 1.78407 A22 2.34077 0.00000 -0.00011 -0.00014 -0.00025 2.34053 A23 1.94142 -0.00014 0.00007 0.00018 0.00024 1.94166 A24 1.91255 0.00024 0.00002 0.00003 0.00005 1.91260 A25 1.87697 -0.00085 0.00000 0.00018 0.00018 1.87716 A26 1.41554 0.00044 0.00017 -0.00032 -0.00015 1.41539 A27 1.78254 0.00036 -0.00006 0.00016 0.00010 1.78263 A28 2.35049 -0.00001 -0.00013 -0.00009 -0.00022 2.35027 A29 1.91636 0.00016 0.00002 -0.00006 -0.00004 1.91632 A30 1.94678 -0.00009 0.00005 0.00017 0.00022 1.94700 A31 1.92026 -0.00015 -0.00001 0.00000 -0.00001 1.92025 A32 1.87739 -0.00007 0.00004 -0.00001 0.00003 1.87742 A33 1.97620 0.00035 0.00003 -0.00002 0.00001 1.97621 A34 1.84403 0.00005 -0.00004 -0.00020 -0.00024 1.84379 A35 1.92954 0.00021 -0.00003 0.00016 0.00013 1.92967 A36 1.91097 -0.00042 0.00000 0.00007 0.00006 1.91103 A37 1.97625 0.00032 0.00002 -0.00006 -0.00004 1.97621 A38 1.92155 -0.00010 -0.00003 0.00002 0.00000 1.92155 A39 1.87553 -0.00011 0.00007 -0.00001 0.00005 1.87558 A40 1.92984 0.00016 -0.00002 0.00016 0.00014 1.92998 A41 1.91090 -0.00035 0.00000 0.00006 0.00006 1.91096 A42 1.84426 0.00004 -0.00004 -0.00018 -0.00023 1.84404 A43 1.86809 -0.00008 -0.00005 0.00009 0.00005 1.86814 A44 1.86852 -0.00011 -0.00005 0.00006 0.00002 1.86854 A45 1.85903 -0.00019 0.00004 -0.00011 -0.00007 1.85897 A46 1.89667 -0.00008 -0.00008 -0.00007 -0.00015 1.89652 A47 1.89020 0.00015 -0.00005 -0.00005 -0.00010 1.89010 A48 1.89786 -0.00007 -0.00007 -0.00014 -0.00021 1.89765 A49 1.89070 0.00013 -0.00007 -0.00004 -0.00011 1.89060 A50 2.02274 0.00003 0.00022 0.00038 0.00059 2.02333 D1 -1.17792 -0.00077 -0.00014 -0.00033 -0.00047 -1.17839 D2 -2.95012 -0.00033 0.00015 -0.00012 0.00002 -2.95010 D3 0.55746 -0.00029 -0.00022 0.00005 -0.00016 0.55730 D4 1.77035 -0.00040 -0.00018 -0.00067 -0.00085 1.76950 D5 -0.00184 0.00004 0.00010 -0.00047 -0.00036 -0.00221 D6 -2.77745 0.00008 -0.00026 -0.00029 -0.00055 -2.77800 D7 -0.00664 0.00003 0.00002 0.00011 0.00013 -0.00651 D8 2.95161 0.00040 -0.00001 -0.00010 -0.00012 2.95149 D9 -2.96077 -0.00033 0.00007 0.00044 0.00051 -2.96027 D10 -0.00253 0.00005 0.00004 0.00022 0.00026 -0.00227 D11 -1.32014 -0.00025 0.00019 0.00063 0.00082 -1.31932 D12 1.02169 -0.00020 0.00012 0.00055 0.00067 1.02237 D13 3.03875 -0.00020 0.00009 0.00038 0.00047 3.03922 D14 0.81558 -0.00002 0.00015 0.00060 0.00076 0.81634 D15 -3.12576 0.00003 0.00009 0.00052 0.00061 -3.12516 D16 -1.10870 0.00003 0.00005 0.00035 0.00041 -1.10830 D17 2.83267 0.00023 0.00014 0.00059 0.00072 2.83339 D18 -1.10868 0.00028 0.00007 0.00050 0.00057 -1.10810 D19 0.90838 0.00027 0.00003 0.00034 0.00037 0.90875 D20 -0.53812 0.00030 0.00020 -0.00023 -0.00004 -0.53816 D21 -2.70841 -0.00008 0.00023 -0.00042 -0.00019 -2.70860 D22 1.57434 -0.00002 0.00026 -0.00021 0.00005 1.57439 D23 1.19250 0.00071 -0.00003 -0.00021 -0.00024 1.19226 D24 -0.97779 0.00033 0.00001 -0.00040 -0.00039 -0.97818 D25 -2.97823 0.00039 0.00004 -0.00019 -0.00015 -2.97838 D26 2.94644 0.00032 -0.00015 -0.00009 -0.00024 2.94620 D27 0.77615 -0.00006 -0.00011 -0.00028 -0.00039 0.77576 D28 -1.22429 0.00000 -0.00009 -0.00006 -0.00015 -1.22444 D29 1.16127 0.00099 0.00011 -0.00011 0.00000 1.16127 D30 -1.79118 0.00058 0.00013 0.00011 0.00024 -1.79094 D31 2.93602 0.00041 -0.00016 0.00034 0.00018 2.93620 D32 -0.01643 0.00001 -0.00014 0.00056 0.00042 -0.01601 D33 -0.53903 0.00025 0.00020 -0.00009 0.00010 -0.53893 D34 2.79171 -0.00015 0.00022 0.00013 0.00035 2.79206 D35 -1.01600 0.00022 -0.00006 0.00035 0.00030 -1.01570 D36 1.32580 0.00026 -0.00014 0.00018 0.00003 1.32584 D37 -3.03274 0.00021 -0.00005 0.00028 0.00023 -3.03252 D38 3.13187 -0.00002 -0.00003 0.00039 0.00037 3.13223 D39 -0.80952 0.00003 -0.00011 0.00022 0.00010 -0.80941 D40 1.11512 -0.00002 -0.00002 0.00032 0.00030 1.11542 D41 1.11537 -0.00029 -0.00001 0.00043 0.00042 1.11580 D42 -2.82601 -0.00025 -0.00010 0.00026 0.00016 -2.82585 D43 -0.90137 -0.00030 -0.00001 0.00036 0.00035 -0.90102 D44 2.67667 0.00018 -0.00020 0.00009 -0.00011 2.67657 D45 -1.60599 0.00011 -0.00023 -0.00016 -0.00038 -1.60637 D46 0.50781 -0.00025 -0.00018 -0.00010 -0.00028 0.50753 D47 0.97849 -0.00051 0.00001 0.00012 0.00013 0.97862 D48 2.97901 -0.00058 -0.00002 -0.00013 -0.00015 2.97887 D49 -1.19038 -0.00094 0.00003 -0.00007 -0.00004 -1.19042 D50 -0.77758 0.00004 0.00014 -0.00032 -0.00018 -0.77776 D51 1.22294 -0.00002 0.00011 -0.00056 -0.00045 1.22249 D52 -2.94645 -0.00038 0.00016 -0.00050 -0.00034 -2.94679 D53 -0.00260 0.00000 -0.00004 -0.00052 -0.00056 -0.00315 D54 -1.65798 0.00022 -0.00024 -0.00019 -0.00043 -1.65840 D55 1.92371 0.00007 -0.00010 -0.00028 -0.00037 1.92333 D56 1.70169 -0.00026 0.00012 -0.00037 -0.00025 1.70145 D57 0.04631 -0.00004 -0.00007 -0.00004 -0.00012 0.04620 D58 -2.65519 -0.00019 0.00006 -0.00013 -0.00006 -2.65525 D59 -1.93404 -0.00001 0.00009 -0.00014 -0.00004 -1.93409 D60 2.69376 0.00020 -0.00010 0.00019 0.00009 2.69385 D61 -0.00774 0.00006 0.00004 0.00011 0.00014 -0.00760 D62 -1.98034 0.00082 0.00022 -0.00011 0.00011 -1.98023 D63 2.78527 0.00000 0.00010 -0.00038 -0.00027 2.78500 D64 0.01763 -0.00020 0.00017 -0.00047 -0.00029 0.01734 D65 1.98247 -0.00061 -0.00025 0.00055 0.00030 1.98277 D66 -0.00537 0.00011 -0.00023 0.00030 0.00007 -0.00530 D67 -2.81521 -0.00001 -0.00008 0.00029 0.00021 -2.81499 D68 0.01706 -0.00002 -0.00001 0.00026 0.00025 0.01731 D69 2.18283 0.00021 -0.00004 0.00037 0.00033 2.18316 D70 -2.07530 0.00015 -0.00011 0.00028 0.00017 -2.07513 D71 -2.14674 -0.00025 0.00000 0.00016 0.00016 -2.14658 D72 0.01903 -0.00002 -0.00003 0.00027 0.00024 0.01927 D73 2.04409 -0.00008 -0.00010 0.00018 0.00008 2.04417 D74 2.11180 -0.00018 0.00007 0.00027 0.00034 2.11214 D75 -2.00562 0.00005 0.00003 0.00038 0.00042 -2.00520 D76 0.01944 -0.00001 -0.00003 0.00029 0.00026 0.01970 D77 0.01586 -0.00023 0.00033 -0.00057 -0.00024 0.01562 D78 -2.02607 -0.00001 0.00043 -0.00031 0.00012 -2.02595 D79 2.04620 -0.00010 0.00025 -0.00070 -0.00045 2.04575 D80 -0.02037 0.00026 -0.00031 0.00063 0.00032 -0.02004 D81 2.02077 0.00004 -0.00041 0.00042 0.00001 2.02077 D82 -2.05038 0.00012 -0.00023 0.00077 0.00053 -2.04985 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-2.162932D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0005 ! ! R2 R(1,4) 1.4306 -DE/DX = 0.0007 ! ! R3 R(1,5) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1832 -DE/DX = 0.0204 ! ! R5 R(2,12) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5069 -DE/DX = 0.0003 ! ! R7 R(3,4) 1.3684 -DE/DX = 0.0005 ! ! R8 R(3,9) 2.2309 -DE/DX = 0.0191 ! ! R9 R(3,11) 1.0901 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5055 -DE/DX = 0.0003 ! ! R11 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0723 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3778 -DE/DX = -0.0014 ! ! R14 R(7,20) 1.4139 -DE/DX = 0.0 ! ! R15 R(9,10) 1.071 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4111 -DE/DX = 0.0 ! ! R17 R(13,14) 1.109 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1108 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5402 -DE/DX = 0.0007 ! ! R20 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1109 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4541 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.4532 -DE/DX = -0.0001 ! ! R24 R(21,22) 1.0973 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.209 -DE/DX = 0.0003 ! ! A2 A(2,1,5) 121.9209 -DE/DX = -0.0001 ! ! A3 A(4,1,5) 118.9537 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 94.9523 -DE/DX = 0.0002 ! ! A5 A(1,2,12) 121.2168 -DE/DX = 0.0003 ! ! A6 A(1,2,16) 121.2163 -DE/DX = -0.0006 ! ! A7 A(7,2,12) 97.2211 -DE/DX = -0.0005 ! ! A8 A(7,2,16) 95.4432 -DE/DX = 0.0004 ! ! A9 A(12,2,16) 114.478 -DE/DX = 0.0003 ! ! A10 A(4,3,9) 93.986 -DE/DX = 0.0004 ! ! A11 A(4,3,11) 121.2803 -DE/DX = 0.0003 ! ! A12 A(4,3,13) 121.5917 -DE/DX = -0.0006 ! ! A13 A(9,3,11) 97.8504 -DE/DX = -0.0007 ! ! A14 A(9,3,13) 94.205 -DE/DX = 0.0005 ! ! A15 A(11,3,13) 114.5748 -DE/DX = 0.0003 ! ! A16 A(1,4,3) 118.3675 -DE/DX = 0.0004 ! ! A17 A(1,4,6) 118.875 -DE/DX = -0.0001 ! ! A18 A(3,4,6) 121.8819 -DE/DX = -0.0002 ! ! A19 A(2,7,8) 82.805 -DE/DX = 0.0006 ! ! A20 A(2,7,9) 108.0837 -DE/DX = -0.0012 ! ! A21 A(2,7,20) 102.241 -DE/DX = 0.0004 ! ! A22 A(8,7,9) 134.1165 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.235 -DE/DX = -0.0001 ! ! A24 A(9,7,20) 109.581 -DE/DX = 0.0002 ! ! A25 A(3,9,7) 107.5427 -DE/DX = -0.0008 ! ! A26 A(3,9,10) 81.1046 -DE/DX = 0.0004 ! ! A27 A(3,9,19) 102.1317 -DE/DX = 0.0004 ! ! A28 A(7,9,10) 134.6733 -DE/DX = 0.0 ! ! A29 A(7,9,19) 109.7992 -DE/DX = 0.0002 ! ! A30 A(10,9,19) 111.5423 -DE/DX = -0.0001 ! ! A31 A(3,13,14) 110.0228 -DE/DX = -0.0002 ! ! A32 A(3,13,15) 107.5664 -DE/DX = -0.0001 ! ! A33 A(3,13,16) 113.2277 -DE/DX = 0.0004 ! ! A34 A(14,13,15) 105.6553 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5547 -DE/DX = 0.0002 ! ! A36 A(15,13,16) 109.4905 -DE/DX = -0.0004 ! ! A37 A(2,16,13) 113.2309 -DE/DX = 0.0003 ! ! A38 A(2,16,17) 110.0966 -DE/DX = -0.0001 ! ! A39 A(2,16,18) 107.4598 -DE/DX = -0.0001 ! ! A40 A(13,16,17) 110.5717 -DE/DX = 0.0002 ! ! A41 A(13,16,18) 109.4865 -DE/DX = -0.0004 ! ! A42 A(17,16,18) 105.6685 -DE/DX = 0.0 ! ! A43 A(9,19,21) 107.0334 -DE/DX = -0.0001 ! ! A44 A(7,20,21) 107.0584 -DE/DX = -0.0001 ! ! A45 A(19,21,20) 106.5148 -DE/DX = -0.0002 ! ! A46 A(19,21,22) 108.6713 -DE/DX = -0.0001 ! ! A47 A(19,21,23) 108.3007 -DE/DX = 0.0001 ! ! A48 A(20,21,22) 108.7392 -DE/DX = -0.0001 ! ! A49 A(20,21,23) 108.3293 -DE/DX = 0.0001 ! ! A50 A(22,21,23) 115.8943 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.4899 -DE/DX = -0.0008 ! ! D2 D(4,1,2,12) -169.0293 -DE/DX = -0.0003 ! ! D3 D(4,1,2,16) 31.9403 -DE/DX = -0.0003 ! ! D4 D(5,1,2,7) 101.4338 -DE/DX = -0.0004 ! ! D5 D(5,1,2,12) -0.1057 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.136 -DE/DX = 0.0001 ! ! D7 D(2,1,4,3) -0.3802 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1148 -DE/DX = 0.0004 ! ! D9 D(5,1,4,3) -169.6399 -DE/DX = -0.0003 ! ! D10 D(5,1,4,6) -0.1449 -DE/DX = 0.0001 ! ! D11 D(1,2,7,8) -75.6387 -DE/DX = -0.0002 ! ! D12 D(1,2,7,9) 58.5387 -DE/DX = -0.0002 ! ! D13 D(1,2,7,20) 174.1078 -DE/DX = -0.0002 ! ! D14 D(12,2,7,8) 46.7295 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.0931 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -63.524 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 162.3 -DE/DX = 0.0002 ! ! D18 D(16,2,7,9) -63.5226 -DE/DX = 0.0003 ! ! D19 D(16,2,7,20) 52.0465 -DE/DX = 0.0003 ! ! D20 D(1,2,16,13) -30.8319 -DE/DX = 0.0003 ! ! D21 D(1,2,16,17) -155.1802 -DE/DX = -0.0001 ! ! D22 D(1,2,16,18) 90.2028 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.3253 -DE/DX = 0.0007 ! ! D24 D(7,2,16,17) -56.023 -DE/DX = 0.0003 ! ! D25 D(7,2,16,18) -170.6399 -DE/DX = 0.0004 ! ! D26 D(12,2,16,13) 168.8186 -DE/DX = 0.0003 ! ! D27 D(12,2,16,17) 44.4703 -DE/DX = -0.0001 ! ! D28 D(12,2,16,18) -70.1467 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.536 -DE/DX = 0.001 ! ! D30 D(9,3,4,6) -102.6268 -DE/DX = 0.0006 ! ! D31 D(11,3,4,1) 168.2215 -DE/DX = 0.0004 ! ! D32 D(11,3,4,6) -0.9413 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -30.8842 -DE/DX = 0.0002 ! ! D34 D(13,3,4,6) 159.953 -DE/DX = -0.0002 ! ! D35 D(4,3,9,7) -58.2123 -DE/DX = 0.0002 ! ! D36 D(4,3,9,10) 75.963 -DE/DX = 0.0003 ! ! D37 D(4,3,9,19) -173.7633 -DE/DX = 0.0002 ! ! D38 D(11,3,9,7) 179.4427 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -46.382 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 63.8917 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9063 -DE/DX = -0.0003 ! ! D42 D(13,3,9,10) -161.9184 -DE/DX = -0.0002 ! ! D43 D(13,3,9,19) -51.6448 -DE/DX = -0.0003 ! ! D44 D(4,3,13,14) 153.3622 -DE/DX = 0.0002 ! ! D45 D(4,3,13,15) -92.0163 -DE/DX = 0.0001 ! ! D46 D(4,3,13,16) 29.0952 -DE/DX = -0.0002 ! ! D47 D(9,3,13,14) 56.0634 -DE/DX = -0.0005 ! ! D48 D(9,3,13,15) 170.6849 -DE/DX = -0.0006 ! ! D49 D(9,3,13,16) -68.2036 -DE/DX = -0.0009 ! ! D50 D(11,3,13,14) -44.5522 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.0693 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -168.8191 -DE/DX = -0.0004 ! ! D53 D(2,7,9,3) -0.1487 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -94.995 -DE/DX = 0.0002 ! ! D55 D(2,7,9,19) 110.2202 -DE/DX = 0.0001 ! ! D56 D(8,7,9,3) 97.4998 -DE/DX = -0.0003 ! ! D57 D(8,7,9,10) 2.6536 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -152.1312 -DE/DX = -0.0002 ! ! D59 D(20,7,9,3) -110.8125 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 154.3412 -DE/DX = 0.0002 ! ! D61 D(20,7,9,19) -0.4436 -DE/DX = 0.0001 ! ! D62 D(2,7,20,21) -113.4649 -DE/DX = 0.0008 ! ! D63 D(8,7,20,21) 159.5842 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 1.0102 -DE/DX = -0.0002 ! ! D65 D(3,9,19,21) 113.5872 -DE/DX = -0.0006 ! ! D66 D(7,9,19,21) -0.3077 -DE/DX = 0.0001 ! ! D67 D(10,9,19,21) -161.2994 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.9776 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 125.067 -DE/DX = 0.0002 ! ! D70 D(3,13,16,18) -118.9057 -DE/DX = 0.0001 ! ! D71 D(14,13,16,2) -122.9991 -DE/DX = -0.0003 ! ! D72 D(14,13,16,17) 1.0903 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.1175 -DE/DX = -0.0001 ! ! D74 D(15,13,16,2) 120.9972 -DE/DX = -0.0002 ! ! D75 D(15,13,16,17) -114.9134 -DE/DX = 0.0001 ! ! D76 D(15,13,16,18) 1.1138 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 0.9086 -DE/DX = -0.0002 ! ! D78 D(9,19,21,22) -116.085 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 117.2387 -DE/DX = -0.0001 ! ! D80 D(7,20,21,19) -1.1671 -DE/DX = 0.0003 ! ! D81 D(7,20,21,22) 115.7814 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -117.4781 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854350 0.732919 -0.777391 2 6 0 0.942383 1.383073 0.011751 3 6 0 0.932433 -1.345349 0.003952 4 6 0 1.845095 -0.697683 -0.783535 5 1 0 2.450405 1.257594 -1.517020 6 1 0 2.433148 -1.222524 -1.530008 7 6 0 -0.795131 0.754566 -1.151173 8 1 0 -0.440175 1.501973 -1.833308 9 6 0 -0.823434 -0.622888 -1.167353 10 1 0 -0.471643 -1.375367 -1.843413 11 1 0 0.751857 -2.415240 -0.101660 12 1 0 0.784164 2.458776 -0.075819 13 6 0 0.450188 -0.754104 1.301805 14 1 0 -0.564916 -1.133201 1.537782 15 1 0 1.108718 -1.137482 2.110038 16 6 0 0.468067 0.785971 1.311486 17 1 0 -0.532822 1.185530 1.571428 18 1 0 1.150886 1.143616 2.111401 19 8 0 -1.907859 -1.087812 -0.393329 20 8 0 -1.869612 1.241474 -0.371740 21 6 0 -2.585107 0.084025 0.138254 22 1 0 -2.501619 0.071888 1.232280 23 1 0 -3.606579 0.104347 -0.264604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370083 0.000000 3 C 2.404086 2.728452 0.000000 4 C 1.430645 2.403521 1.368415 0.000000 5 H 1.085181 2.151050 3.375339 2.174283 0.000000 6 H 2.173752 3.374691 2.149481 1.085582 2.480212 7 C 2.675804 2.183201 2.954392 3.035618 3.304601 8 H 2.640312 2.308646 3.656067 3.341103 2.918084 9 C 3.026683 2.921006 2.230914 2.697027 3.791636 10 H 3.315345 3.612491 2.320579 2.636261 3.946819 11 H 3.403382 3.804779 1.090150 2.147120 4.286959 12 H 2.148507 1.090797 3.807849 3.404360 2.509235 13 C 2.916499 2.544410 1.505508 2.509501 3.999197 14 H 3.833442 3.306411 2.153995 3.374365 4.913235 15 H 3.520173 3.283851 2.123649 3.018020 4.548854 16 C 2.507588 1.506923 2.543188 2.913168 3.486049 17 H 3.379408 2.155887 3.318027 3.840161 4.294573 18 H 3.001442 2.123522 3.268641 3.500423 3.855799 19 O 4.197235 3.793842 2.879482 3.793300 5.075242 20 O 3.780353 2.841554 3.832004 4.210576 4.469281 21 C 4.579110 3.761212 3.799242 4.592107 5.428957 22 H 4.842541 3.882016 3.912808 4.852800 5.786803 23 H 5.520851 4.733346 4.772460 5.534735 6.291707 6 7 8 9 10 6 H 0.000000 7 C 3.804496 0.000000 8 H 3.971255 1.072343 0.000000 9 C 3.331128 1.377840 2.259518 0.000000 10 H 2.925645 2.262842 2.877530 1.070998 0.000000 11 H 2.507885 3.679989 4.445684 2.613382 2.368964 12 H 4.287865 2.560252 2.345900 3.643141 4.404781 13 C 3.488655 3.137516 3.963782 2.781380 3.335886 14 H 4.290420 3.293500 4.280648 2.764960 3.391138 15 H 3.874440 4.223740 4.991570 3.839181 4.264259 16 C 3.996209 2.767913 3.350715 3.130096 3.937997 17 H 4.920835 2.768952 3.420665 3.294807 4.268849 18 H 4.527988 3.818734 4.268563 4.215294 4.961696 19 O 4.489380 2.281851 3.306754 1.411114 2.061103 20 O 5.091819 1.413897 2.060905 2.281082 3.311796 21 C 5.447298 2.305702 3.240118 2.303872 3.244003 22 H 5.801523 3.009817 3.961379 3.009528 3.959196 23 H 6.311905 3.018779 3.800040 3.014916 3.809201 11 12 13 14 15 11 H 0.000000 12 H 4.874191 0.000000 13 C 2.195471 3.511693 0.000000 14 H 2.462780 4.162454 1.108980 0.000000 15 H 2.579075 4.220945 1.110802 1.768770 0.000000 16 C 3.510736 2.196089 1.540210 2.191230 2.178943 17 H 4.173149 2.463541 2.191161 2.319197 2.895020 18 H 4.209788 2.578384 2.178937 2.908077 2.281488 19 O 2.986843 4.463865 2.923223 2.352604 3.920339 20 O 4.507394 2.934607 3.487773 3.314753 4.548527 21 C 4.176029 4.127621 3.356983 2.742534 4.361692 22 H 4.307007 4.266700 3.065985 2.301389 3.907374 23 H 5.036947 4.985740 4.432600 3.745909 5.423568 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110863 1.768672 0.000000 19 O 3.473109 3.304403 4.539699 0.000000 20 O 2.916415 2.359245 3.911390 2.329699 0.000000 21 C 3.345307 2.734808 4.355879 1.454114 1.453174 22 H 3.055360 2.287221 3.906693 2.083281 2.083325 23 H 4.421698 3.740047 5.418390 2.079294 2.078843 21 22 23 21 C 0.000000 22 H 1.097274 0.000000 23 H 1.098232 1.860820 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 2.012370 0.748333 -0.685129 2 6 0 1.108272 1.363942 0.139954 3 6 0 1.163023 -1.363475 0.088503 4 6 0 2.036983 -0.681808 -0.714046 5 1 0 2.574247 1.298645 -1.432837 6 1 0 2.615639 -1.180668 -1.485268 7 6 0 -0.646532 0.711500 -0.983143 8 1 0 -0.329232 1.477721 -1.662956 9 6 0 -0.642507 -0.665823 -1.020694 10 1 0 -0.292507 -1.399039 -1.718499 11 1 0 1.004991 -2.435673 -0.029156 12 1 0 0.922050 2.436715 0.074246 13 6 0 0.704385 -0.804175 1.408877 14 1 0 -0.294203 -1.211364 1.667442 15 1 0 1.394830 -1.183890 2.191810 16 6 0 0.685887 0.735549 1.442846 17 1 0 -0.316334 1.106670 1.737501 18 1 0 1.382733 1.097268 2.228710 19 8 0 -1.692846 -1.168778 -0.223782 20 8 0 -1.709426 1.160140 -0.165779 21 6 0 -2.382211 -0.022040 0.345617 22 1 0 -2.267018 -0.049015 1.436494 23 1 0 -3.415044 -0.020280 -0.027700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006850 1.0900471 1.0131285 ********************************************************************** 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 -- -1.17282 -1.08436 -1.06309 -0.97349 -0.94876 Alpha occ. eigenvalues -- -0.94726 -0.87447 -0.80681 -0.78789 -0.76297 Alpha occ. eigenvalues -- -0.65843 -0.64660 -0.62590 -0.59764 -0.57442 Alpha occ. eigenvalues -- -0.57104 -0.55780 -0.52697 -0.50712 -0.50206 Alpha occ. eigenvalues -- -0.48963 -0.48868 -0.47555 -0.46283 -0.43246 Alpha occ. eigenvalues -- -0.42562 -0.42226 -0.39458 -0.31202 -0.30360 Alpha virt. eigenvalues -- 0.01480 0.01924 0.05798 0.07779 0.08431 Alpha virt. eigenvalues -- 0.10736 0.15035 0.15311 0.15862 0.16937 Alpha virt. eigenvalues -- 0.17707 0.17743 0.18328 0.18436 0.19869 Alpha virt. eigenvalues -- 0.20458 0.20829 0.20882 0.21637 0.21741 Alpha virt. eigenvalues -- 0.22332 0.23065 0.23397 0.23766 0.23982 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17282 -1.08436 -1.06309 -0.97349 -0.94876 1 1 C 1S 0.04932 0.35126 0.01131 0.12022 -0.11710 2 1PX -0.02370 -0.09015 -0.00865 -0.01694 0.08224 3 1PY -0.00820 -0.05881 0.01289 -0.01762 -0.18735 4 1PZ 0.01334 0.07636 0.00357 -0.03568 -0.07536 5 2 C 1S 0.07408 0.35556 0.04161 -0.00698 -0.41866 6 1PX -0.01739 0.03686 -0.01492 0.01622 0.00654 7 1PY -0.02505 -0.10874 0.00391 0.00877 -0.02338 8 1PZ -0.00011 0.00018 -0.00306 -0.12358 -0.04148 9 3 C 1S 0.07156 0.35188 -0.04986 -0.03505 0.45294 10 1PX -0.01690 0.03250 0.01237 0.01763 0.07052 11 1PY 0.02439 0.11039 0.00048 -0.00243 -0.00102 12 1PZ 0.00121 0.00451 0.00283 -0.12148 -0.05438 13 4 C 1S 0.04882 0.35023 -0.02180 0.10639 0.35510 14 1PX -0.02340 -0.09091 0.01026 -0.01220 -0.07347 15 1PY 0.00724 0.05332 0.01139 0.02833 -0.14058 16 1PZ 0.01353 0.07851 -0.00526 -0.03835 0.05525 17 5 H 1S 0.01262 0.10552 0.00527 0.05890 -0.05391 18 6 H 1S 0.01244 0.10510 -0.00849 0.05290 0.15665 19 7 C 1S 0.29654 0.08314 0.15764 0.38519 -0.12261 20 1PX -0.12897 0.09520 -0.11500 0.01073 -0.04470 21 1PY -0.07659 -0.01443 0.11066 -0.08587 -0.04380 22 1PZ 0.10381 -0.00778 0.08792 -0.05154 -0.00092 23 8 H 1S 0.07243 0.05676 0.06668 0.16797 -0.08741 24 9 C 1S 0.29782 0.07599 -0.15657 0.38092 0.02314 25 1PX -0.13091 0.09677 0.11077 0.00823 0.04773 26 1PY 0.06896 0.02067 0.11816 0.09161 -0.06399 27 1PZ 0.10949 -0.01020 -0.08273 -0.04556 -0.00463 28 10 H 1S 0.07221 0.05444 -0.06713 0.16326 0.05430 29 11 H 1S 0.02574 0.11263 -0.02647 -0.00810 0.20791 30 12 H 1S 0.02702 0.11451 0.02469 0.00527 -0.20520 31 13 C 1S 0.07889 0.32293 -0.02989 -0.29666 0.12199 32 1PX -0.01127 0.03681 0.00371 0.00364 0.04178 33 1PY 0.01330 0.05170 0.01427 -0.04841 -0.14444 34 1PZ -0.02250 -0.07714 0.01171 -0.03381 -0.09208 35 14 H 1S 0.04720 0.11243 -0.02285 -0.13678 0.05200 36 15 H 1S 0.02438 0.12494 -0.01098 -0.13651 0.05980 37 16 C 1S 0.07977 0.32459 0.02111 -0.28455 -0.31299 38 1PX -0.01126 0.03756 -0.00557 0.00396 -0.01710 39 1PY -0.01201 -0.04629 0.01634 0.05737 -0.11426 40 1PZ -0.02362 -0.08030 -0.00927 -0.03647 0.05736 41 17 H 1S 0.04751 0.11310 0.01994 -0.13203 -0.14320 42 18 H 1S 0.02467 0.12609 0.00741 -0.13085 -0.14477 43 19 O 1S 0.47188 -0.15337 -0.62103 -0.06088 -0.06985 44 1PX 0.05458 0.03573 -0.05270 0.17054 0.01531 45 1PY 0.21321 -0.05257 -0.08790 -0.04190 -0.00832 46 1PZ -0.03102 -0.00545 0.03563 -0.15926 -0.00080 47 20 O 1S 0.46646 -0.13691 0.62704 -0.06583 0.10478 48 1PX 0.05693 0.03750 0.05253 0.17243 -0.08441 49 1PY -0.20981 0.05111 -0.08943 0.05364 -0.03479 50 1PZ -0.04039 -0.00449 -0.03869 -0.15773 0.04070 51 21 C 1S 0.32924 -0.11964 0.00445 -0.35957 0.06621 52 1PX 0.15355 -0.02413 -0.00060 0.02293 -0.00796 53 1PY 0.00316 0.00183 0.24928 -0.00048 0.06255 54 1PZ -0.11552 0.03967 0.00517 -0.04265 -0.00120 55 22 H 1S 0.10626 -0.02885 0.00143 -0.18540 0.02444 56 23 H 1S 0.10070 -0.04753 0.00160 -0.16076 0.03293 6 7 8 9 10 O O O O O Eigenvalues -- -0.94726 -0.87447 -0.80681 -0.78789 -0.76297 1 1 C 1S 0.44208 -0.07102 -0.00815 0.29711 -0.20300 2 1PX -0.01735 -0.02011 0.01177 -0.01898 -0.17444 3 1PY -0.03211 0.01117 -0.01255 0.18852 0.22250 4 1PZ -0.00079 -0.01310 0.02664 -0.00864 0.16121 5 2 C 1S 0.18778 -0.03305 0.05423 0.05497 0.35961 6 1PX 0.13445 -0.03644 0.01985 0.17839 -0.03233 7 1PY -0.02175 -0.00090 -0.00998 -0.00544 0.14252 8 1PZ -0.14403 -0.01445 0.10961 -0.24186 -0.00711 9 3 C 1S -0.07812 -0.02746 -0.07003 -0.06107 0.35748 10 1PX 0.11336 -0.03506 -0.01421 -0.17749 -0.03177 11 1PY 0.04067 -0.00130 0.00273 -0.01823 -0.14322 12 1PZ -0.14116 -0.01147 -0.10717 0.24191 -0.01403 13 4 C 1S 0.29897 -0.06881 0.01714 -0.29070 -0.20613 14 1PX 0.02708 -0.01996 -0.00572 0.01461 -0.16655 15 1PY 0.13270 -0.01303 -0.00178 0.19442 -0.23289 16 1PZ -0.03710 -0.01236 -0.03083 0.01282 0.15169 17 5 H 1S 0.19176 -0.03094 -0.01425 0.18783 -0.14661 18 6 H 1S 0.12806 -0.02996 0.01900 -0.18413 -0.14855 19 7 C 1S -0.17338 0.24925 -0.33257 -0.09735 -0.04102 20 1PX 0.02695 0.11571 0.02157 0.02021 0.05845 21 1PY 0.05943 -0.21446 -0.23744 -0.06649 0.07238 22 1PZ 0.00257 -0.11593 0.02529 -0.01208 0.02169 23 8 H 1S -0.04737 0.09487 -0.25339 -0.05630 0.02178 24 9 C 1S -0.21912 0.24936 0.33679 0.09613 -0.02661 25 1PX -0.00246 0.11451 -0.01723 -0.01752 0.05456 26 1PY -0.02555 0.22139 -0.23298 -0.06900 -0.08298 27 1PZ 0.00108 -0.10404 -0.03654 0.00728 0.01555 28 10 H 1S -0.09130 0.09486 0.25410 0.05714 0.03367 29 11 H 1S -0.05836 -0.00953 -0.02149 -0.01472 0.25221 30 12 H 1S 0.06755 -0.01301 0.00873 0.00969 0.25234 31 13 C 1S -0.35617 -0.01808 -0.16618 0.32118 -0.15066 32 1PX 0.02243 -0.02475 -0.01414 -0.02393 0.04654 33 1PY -0.01115 -0.00038 0.09665 -0.17435 -0.14942 34 1PZ -0.02160 -0.00014 -0.00186 0.02638 -0.18870 35 14 H 1S -0.16724 0.00993 -0.08833 0.19396 -0.08427 36 15 H 1S -0.15995 -0.01650 -0.09805 0.17909 -0.09964 37 16 C 1S -0.22080 -0.02373 0.17290 -0.31913 -0.15062 38 1PX 0.03913 -0.02552 0.01082 0.02795 0.04163 39 1PY 0.09458 -0.00362 0.09009 -0.17451 0.15869 40 1PZ -0.06479 0.00074 0.01206 -0.03194 -0.18219 41 17 H 1S -0.10655 0.00746 0.09176 -0.19348 -0.08529 42 18 H 1S -0.09551 -0.01973 0.10195 -0.17730 -0.09855 43 19 O 1S 0.08030 -0.37234 -0.11380 -0.04696 0.03024 44 1PX -0.14832 -0.10138 0.28450 0.11704 -0.00796 45 1PY 0.04874 0.16591 -0.05234 -0.02188 -0.03547 46 1PZ 0.09511 0.07936 -0.24472 -0.06899 0.01995 47 20 O 1S 0.02663 -0.37553 0.10877 0.05001 0.03381 48 1PX -0.11660 -0.09879 -0.28252 -0.11866 -0.02340 49 1PY -0.04217 -0.17018 -0.07015 -0.02556 0.03066 50 1PZ 0.07948 0.06968 0.24022 0.06769 0.03596 51 21 C 1S 0.26070 0.44245 0.00073 0.00006 0.04533 52 1PX -0.02978 -0.10125 -0.00210 -0.00115 -0.02874 53 1PY -0.01954 -0.00419 0.27528 0.10206 0.00695 54 1PZ -0.00079 0.07914 0.00733 0.00187 0.01664 55 22 H 1S 0.10466 0.23648 0.00072 -0.00056 0.02280 56 23 H 1S 0.12829 0.23521 0.00030 0.00036 0.03432 11 12 13 14 15 O O O O O Eigenvalues -- -0.65843 -0.64660 -0.62590 -0.59764 -0.57442 1 1 C 1S -0.01366 0.02003 -0.04182 -0.23014 0.02292 2 1PX -0.06556 0.03922 -0.18870 -0.12414 0.04508 3 1PY -0.05565 0.02250 -0.20464 -0.12872 -0.06403 4 1PZ 0.14459 -0.13110 0.17416 0.10562 0.03084 5 2 C 1S 0.03914 -0.00665 -0.05126 0.21573 0.00653 6 1PX 0.04987 -0.10447 -0.02164 -0.14018 -0.01032 7 1PY -0.13264 0.09045 -0.30061 0.17536 -0.02886 8 1PZ 0.04945 -0.05481 -0.01308 0.00509 0.06455 9 3 C 1S 0.04036 -0.01211 -0.05639 -0.21485 0.01090 10 1PX 0.04210 -0.09566 -0.02679 0.13419 -0.01326 11 1PY 0.12757 -0.08921 0.30498 0.18026 0.02681 12 1PZ 0.05488 -0.05899 0.00033 0.00266 0.06498 13 4 C 1S -0.01869 0.02552 -0.03517 0.23022 0.01756 14 1PX -0.06780 0.04204 -0.19271 0.12932 0.03756 15 1PY 0.05008 -0.01888 0.18717 -0.11968 0.06750 16 1PZ 0.14730 -0.13392 0.18087 -0.11106 0.03760 17 5 H 1S -0.10964 0.08720 -0.22976 -0.25185 -0.00865 18 6 H 1S -0.11341 0.09265 -0.22388 0.25221 -0.01643 19 7 C 1S -0.07968 -0.00113 0.03888 0.03991 -0.02322 20 1PX -0.09190 0.09559 0.14017 0.10235 -0.25158 21 1PY -0.27510 0.00755 0.07991 0.03520 0.18371 22 1PZ 0.20747 0.17403 -0.02094 -0.06162 0.21663 23 8 H 1S -0.26981 -0.03803 0.08468 0.09386 -0.06939 24 9 C 1S -0.07990 -0.00108 0.03806 -0.04392 -0.02103 25 1PX -0.09660 0.09531 0.14572 -0.10850 -0.24680 26 1PY 0.26381 -0.01634 -0.07845 0.02741 -0.19794 27 1PZ 0.21946 0.17102 -0.02808 0.07194 0.20304 28 10 H 1S -0.26940 -0.03349 0.08938 -0.10061 -0.06597 29 11 H 1S -0.07485 0.06469 -0.21933 -0.24529 -0.01428 30 12 H 1S -0.07893 0.06885 -0.21331 0.24494 -0.01569 31 13 C 1S -0.03098 -0.03086 -0.01634 0.16990 -0.00871 32 1PX 0.06374 -0.22259 -0.00321 -0.01277 -0.00919 33 1PY 0.03482 -0.05754 0.14842 -0.06686 -0.01283 34 1PZ -0.12178 -0.00646 -0.15678 0.17323 -0.08627 35 14 H 1S -0.07974 0.15448 -0.05649 0.12882 -0.00591 36 15 H 1S -0.05241 -0.09217 -0.11847 0.17235 -0.04741 37 16 C 1S -0.03044 -0.03688 -0.02081 -0.16833 -0.00747 38 1PX 0.06445 -0.22502 0.00065 0.01025 -0.01105 39 1PY -0.02794 0.04964 -0.14307 -0.06190 0.01690 40 1PZ -0.12378 -0.00749 -0.16634 -0.17634 -0.08231 41 17 H 1S -0.08070 0.15055 -0.06156 -0.12959 -0.00447 42 18 H 1S -0.05095 -0.09943 -0.12100 -0.17252 -0.04508 43 19 O 1S -0.14926 -0.01959 0.11675 0.02260 -0.15826 44 1PX 0.05750 0.24310 0.01842 0.13414 0.32163 45 1PY 0.29105 -0.01322 -0.19114 -0.03518 0.01885 46 1PZ 0.05210 0.24977 0.10810 -0.11840 -0.28874 47 20 O 1S -0.14872 -0.02003 0.11696 -0.03060 -0.15483 48 1PX 0.06247 0.24149 0.02038 -0.13380 0.32969 49 1PY -0.29095 0.00317 0.18537 -0.05058 0.00465 50 1PZ 0.03715 0.25189 0.11147 0.10386 -0.28973 51 21 C 1S -0.10278 -0.00410 0.02614 0.00121 0.14247 52 1PX 0.27612 0.28624 -0.03859 -0.00730 -0.31060 53 1PY 0.00456 -0.00711 -0.00822 0.15862 -0.01004 54 1PZ -0.13369 0.40223 0.21289 -0.00559 0.15194 55 22 H 1S -0.13380 0.28653 0.15068 -0.00652 0.16506 56 23 H 1S -0.19600 -0.26006 -0.00545 0.00671 0.25038 16 17 18 19 20 O O O O O Eigenvalues -- -0.57104 -0.55780 -0.52697 -0.50712 -0.50206 1 1 C 1S 0.05603 -0.00405 -0.00471 -0.01826 0.00654 2 1PX 0.03260 0.01471 0.23648 0.18287 -0.02449 3 1PY 0.02852 0.10609 -0.27860 0.02447 -0.13621 4 1PZ -0.08282 0.12766 -0.09279 -0.25414 0.03780 5 2 C 1S -0.12285 -0.01639 0.01792 -0.07996 -0.00190 6 1PX -0.01602 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0.46922 -0.00409 53 1PY 0.00917 -0.01339 0.01098 -0.00895 -0.00310 54 1PZ -0.33025 0.02801 -0.00112 0.46261 0.09840 55 22 H 1S 0.60082 -0.05296 0.00058 -0.38490 -0.14755 56 23 H 1S 0.40798 -0.03876 -0.00357 0.61645 -0.01225 46 47 48 49 50 V V V V V Eigenvalues -- 0.20458 0.20829 0.20882 0.21637 0.21741 1 1 C 1S -0.09585 -0.04151 -0.05179 -0.37578 -0.19933 2 1PX 0.21592 0.03583 0.04807 0.13086 -0.02167 3 1PY -0.05532 -0.01186 -0.03136 -0.01760 -0.08405 4 1PZ -0.25106 -0.02112 -0.04295 -0.07886 0.02989 5 2 C 1S 0.29708 0.00154 0.05165 0.33687 -0.13635 6 1PX 0.16745 0.02255 0.03815 0.12109 0.12845 7 1PY -0.11033 -0.11876 -0.04737 0.01976 -0.33029 8 1PZ -0.05022 -0.00232 -0.03585 -0.14917 -0.02403 9 3 C 1S 0.29147 0.05199 -0.02202 -0.32070 -0.18320 10 1PX 0.16004 0.04418 0.00230 -0.13987 0.10161 11 1PY 0.11966 0.09222 0.08656 -0.04867 0.32613 12 1PZ -0.04579 -0.03221 0.01859 0.15511 0.01335 13 4 C 1S -0.08921 -0.06344 -0.01594 0.40618 -0.13985 14 1PX 0.21074 0.05888 0.01064 -0.13150 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0.01060 0.01969 -0.05351 -0.10100 35 14 H 1S -0.20007 0.01985 -0.01297 -0.19923 0.06457 36 15 H 1S 0.25672 0.01871 0.00944 0.03342 0.18989 37 16 C 1S -0.07919 -0.03185 -0.01456 -0.08638 -0.14096 38 1PX -0.28212 -0.01902 -0.00081 0.13212 -0.02142 39 1PY -0.04928 0.00260 -0.01708 -0.00702 -0.04186 40 1PZ 0.00085 0.02365 0.00127 0.06288 -0.08456 41 17 H 1S -0.19701 -0.00463 0.01866 0.18161 0.10777 42 18 H 1S 0.25581 0.01728 0.01475 -0.06009 0.16420 43 19 O 1S -0.00146 0.01299 -0.02230 0.00287 0.00143 44 1PX -0.00313 0.05308 0.02799 -0.00102 -0.01386 45 1PY -0.00007 -0.00322 -0.07581 0.00501 0.01320 46 1PZ 0.01996 -0.03707 -0.04906 0.00303 0.00511 47 20 O 1S -0.00123 -0.01627 0.01942 -0.00316 0.00118 48 1PX -0.00277 0.04248 0.04081 0.00359 -0.01390 49 1PY -0.00143 0.07432 -0.02041 0.00797 -0.01358 50 1PZ 0.02065 -0.05655 -0.01959 -0.00313 0.00431 51 21 C 1S -0.03615 0.05583 0.03871 0.00011 0.00166 52 1PX -0.00560 0.02244 0.01686 0.00116 -0.01332 53 1PY 0.00089 0.03242 -0.04514 0.00514 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1PZ -0.01723 0.12237 0.14463 -0.08084 0.32491 17 5 H 1S -0.08038 0.30114 -0.32159 0.03464 -0.32605 18 6 H 1S 0.07599 0.33362 0.29712 -0.04101 0.35594 19 7 C 1S -0.00034 -0.01606 -0.00559 -0.00744 -0.00256 20 1PX 0.00411 -0.00388 -0.01448 0.01101 -0.00483 21 1PY 0.00428 -0.01527 -0.02511 0.00550 0.00464 22 1PZ -0.00348 0.00081 0.00840 -0.00558 -0.00535 23 8 H 1S -0.00940 0.02309 0.03360 -0.00410 -0.00272 24 9 C 1S -0.00378 -0.01545 0.00642 0.00700 0.00430 25 1PX -0.00551 -0.00184 0.01483 -0.01056 0.00368 26 1PY 0.00815 0.01161 -0.02488 0.00536 0.00285 27 1PZ 0.00601 -0.00033 -0.00893 0.00575 0.00577 28 10 H 1S 0.01651 0.01818 -0.03403 0.00475 0.00079 29 11 H 1S -0.14025 -0.27005 0.34938 -0.07164 -0.19380 30 12 H 1S 0.11637 -0.30434 -0.32057 0.06773 0.18906 31 13 C 1S -0.08231 -0.19889 0.04994 0.37816 0.14591 32 1PX -0.41253 0.04069 -0.06603 -0.12180 0.07175 33 1PY 0.02050 0.12541 -0.11695 -0.05393 0.04250 34 1PZ -0.15875 -0.10538 -0.01780 0.19829 -0.04291 35 14 H 1S -0.25980 0.21837 -0.11955 -0.38455 -0.01764 36 15 H 1S 0.40641 0.18823 -0.01686 -0.29391 -0.08979 37 16 C 1S 0.08546 -0.20004 -0.02281 -0.39025 -0.10518 38 1PX 0.41646 0.03979 0.06303 0.12378 -0.08122 39 1PY 0.02339 -0.13013 -0.09908 -0.04944 0.06234 40 1PZ 0.15703 -0.10860 0.02389 -0.20573 0.05640 41 17 H 1S 0.25812 0.22036 0.09066 0.39780 -0.02132 42 18 H 1S -0.41224 0.19100 -0.00671 0.30194 0.06050 43 19 O 1S -0.00036 0.00147 0.00123 -0.00072 -0.00003 44 1PX 0.00395 0.00119 -0.00063 0.00750 -0.00072 45 1PY -0.00519 0.00116 0.00311 -0.00823 -0.00115 46 1PZ 0.00358 -0.01167 0.00227 0.01244 0.00065 47 20 O 1S 0.00034 0.00126 -0.00135 0.00089 -0.00030 48 1PX -0.00294 0.00164 0.00085 -0.00742 0.00110 49 1PY -0.00426 0.00040 0.00370 -0.00786 -0.00038 50 1PZ -0.00425 -0.01144 -0.00078 -0.01349 0.00156 51 21 C 1S 0.00052 0.02547 -0.00121 0.00108 -0.00164 52 1PX 0.00042 -0.00962 0.00069 -0.00035 0.00087 53 1PY -0.00811 -0.00031 0.00166 -0.01314 -0.00008 54 1PZ -0.00018 0.02628 -0.00159 0.00095 -0.00225 55 22 H 1S -0.00046 -0.05487 0.00313 -0.00267 0.00433 56 23 H 1S 0.00001 -0.01387 0.00073 -0.00055 0.00089 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.24038 2 1PX -0.03669 3 1PY -0.19737 4 1PZ 0.08770 5 2 C 1S 0.03853 6 1PX 0.12661 7 1PY 0.02043 8 1PZ -0.18644 9 3 C 1S 0.05600 10 1PX 0.14088 11 1PY 0.02172 12 1PZ -0.18999 13 4 C 1S -0.24139 14 1PX -0.00591 15 1PY 0.17437 16 1PZ 0.04846 17 5 H 1S 0.30466 18 6 H 1S 0.25341 19 7 C 1S 0.00924 20 1PX -0.00657 21 1PY 0.00579 22 1PZ 0.00584 23 8 H 1S -0.00783 24 9 C 1S 0.00900 25 1PX -0.00691 26 1PY -0.00664 27 1PZ 0.00470 28 10 H 1S -0.00777 29 11 H 1S -0.01595 30 12 H 1S -0.02949 31 13 C 1S 0.29812 32 1PX -0.06817 33 1PY -0.18497 34 1PZ 0.08182 35 14 H 1S -0.29032 36 15 H 1S -0.22119 37 16 C 1S 0.30128 38 1PX -0.06034 39 1PY 0.17342 40 1PZ 0.07944 41 17 H 1S -0.28073 42 18 H 1S -0.22076 43 19 O 1S -0.00209 44 1PX 0.00364 45 1PY -0.00665 46 1PZ 0.01500 47 20 O 1S -0.00214 48 1PX 0.00307 49 1PY 0.00586 50 1PZ 0.01483 51 21 C 1S -0.02251 52 1PX 0.01346 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48 1PX 0.00000 0.00000 1.48783 49 1PY 0.00000 0.00000 0.00000 1.39176 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68491 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96239 53 1PY 0.00000 0.00000 0.69186 54 1PZ 0.00000 0.00000 0.00000 1.01249 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87548 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87218 Gross orbital populations: 1 1 1 C 1S 1.10270 2 1PX 1.02758 3 1PY 1.00279 4 1PZ 1.07490 5 2 C 1S 1.11990 6 1PX 0.95038 7 1PY 1.04602 8 1PZ 0.96596 9 3 C 1S 1.11957 10 1PX 0.95486 11 1PY 1.04688 12 1PZ 0.96940 13 4 C 1S 1.10241 14 1PX 1.02673 15 1PY 0.99868 16 1PZ 1.07178 17 5 H 1S 0.85790 18 6 H 1S 0.85848 19 7 C 1S 1.12782 20 1PX 0.91427 21 1PY 0.98175 22 1PZ 0.97530 23 8 H 1S 0.81566 24 9 C 1S 1.12713 25 1PX 0.91789 26 1PY 0.97506 27 1PZ 0.98089 28 10 H 1S 0.81475 29 11 H 1S 0.86929 30 12 H 1S 0.86942 31 13 C 1S 1.08517 32 1PX 1.13801 33 1PY 1.00057 34 1PZ 1.03297 35 14 H 1S 0.85616 36 15 H 1S 0.86177 37 16 C 1S 1.08561 38 1PX 1.13980 39 1PY 0.99807 40 1PZ 1.03447 41 17 H 1S 0.85654 42 18 H 1S 0.86163 43 19 O 1S 1.85809 44 1PX 1.48811 45 1PY 1.39674 46 1PZ 1.67654 47 20 O 1S 1.85849 48 1PX 1.48783 49 1PY 1.39176 50 1PZ 1.68491 51 21 C 1S 1.12623 52 1PX 0.96239 53 1PY 0.69186 54 1PZ 1.01249 55 22 H 1S 0.87548 56 23 H 1S 0.87218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.082254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.090703 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857903 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858481 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.999136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815663 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.000972 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814745 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869420 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256720 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856159 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861770 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257945 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856535 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861630 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 6.419486 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.423000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792969 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875479 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872175 Mulliken charges: 1 1 C -0.207967 2 C -0.082254 3 C -0.090703 4 C -0.199597 5 H 0.142097 6 H 0.141519 7 C 0.000864 8 H 0.184337 9 C -0.000972 10 H 0.185255 11 H 0.130710 12 H 0.130580 13 C -0.256720 14 H 0.143841 15 H 0.138230 16 C -0.257945 17 H 0.143465 18 H 0.138370 19 O -0.419486 20 O -0.423000 21 C 0.207031 22 H 0.124521 23 H 0.127825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065870 2 C 0.048325 3 C 0.040007 4 C -0.058078 7 C 0.185201 9 C 0.184283 13 C 0.025351 16 C 0.023890 19 O -0.419486 20 O -0.423000 21 C 0.459377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1938 Y= -0.0180 Z= 0.2644 Tot= 0.3283 N-N= 3.830497478012D+02 E-N=-6.897678575351D+02 KE=-3.755402473072D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172821 -1.026647 2 O -1.084357 -1.116045 3 O -1.063092 -0.868910 4 O -0.973490 -0.970532 5 O -0.948760 -0.985552 6 O -0.947262 -0.970221 7 O -0.874474 -0.803491 8 O -0.806807 -0.746240 9 O -0.787893 -0.809901 10 O -0.762973 -0.792812 11 O -0.658429 -0.624417 12 O -0.646596 -0.612390 13 O -0.625902 -0.624095 14 O -0.597642 -0.641343 15 O -0.574416 -0.471256 16 O -0.571035 -0.539971 17 O -0.557800 -0.580665 18 O -0.526975 -0.501102 19 O -0.507118 -0.529343 20 O -0.502062 -0.456790 21 O -0.489629 -0.517779 22 O -0.488684 -0.340129 23 O -0.475548 -0.412820 24 O -0.462826 -0.466438 25 O -0.432463 -0.424258 26 O -0.425619 -0.431370 27 O -0.422262 -0.444715 28 O -0.394582 -0.397186 29 O -0.312022 -0.374590 30 O -0.303604 -0.296003 31 V 0.014799 -0.296513 32 V 0.019240 -0.283657 33 V 0.057980 -0.187331 34 V 0.077792 -0.151786 35 V 0.084307 -0.259529 36 V 0.107361 -0.134129 37 V 0.150346 -0.219294 38 V 0.153114 -0.230250 39 V 0.158623 -0.117486 40 V 0.169369 -0.200707 41 V 0.177070 -0.272752 42 V 0.177429 -0.223233 43 V 0.183284 -0.192646 44 V 0.184362 -0.245918 45 V 0.198687 -0.253990 46 V 0.204582 -0.241854 47 V 0.208287 -0.250134 48 V 0.208824 -0.243112 49 V 0.216366 -0.266077 50 V 0.217411 -0.265451 51 V 0.223318 -0.252905 52 V 0.230649 -0.265912 53 V 0.233971 -0.247247 54 V 0.237655 -0.268845 55 V 0.239818 -0.205987 56 V 0.241067 -0.244918 Total kinetic energy from orbitals=-3.755402473072D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C9H12O2|BT1215|04-Mar-201 8|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||Title Card Required||0,1|C,1.8543495727,0.73291 90033,-0.777391108|C,0.9423827357,1.3830728375,0.0117507483|C,0.932432 8401,-1.3453494976,0.0039519977|C,1.8450945252,-0.6976827966,-0.783535 4282|H,2.4504049456,1.2575940073,-1.5170204497|H,2.4331483649,-1.22252 42957,-1.530008257|C,-0.7951309127,0.7545658737,-1.1511728753|H,-0.440 1751479,1.5019732276,-1.8333079721|C,-0.8234344342,-0.6228883599,-1.16 73529712|H,-0.4716433907,-1.3753669108,-1.8434126852|H,0.7518570419,-2 .4152398672,-0.1016603704|H,0.7841641466,2.4587758894,-0.0758187936|C, 0.4501882218,-0.7541044087,1.3018053111|H,-0.5649161919,-1.1332012634, 1.5377816964|H,1.1087176686,-1.137481957,2.1100383849|C,0.468067426,0. 7859711808,1.3114856611|H,-0.5328224868,1.1855299143,1.5714283812|H,1. 1508858491,1.1436157177,2.1114012721|O,-1.9078593829,-1.0878115957,-0. 3933294932|O,-1.8696118173,1.2414738309,-0.3717398766|C,-2.5851071936, 0.0840254586,0.1382539287|H,-2.5016191825,0.0718882566,1.2322798874|H, -3.6065790576,0.104347295,-0.2646043684||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0083359|RMSD=4.384e-009|RMSF=4.867e-003|Dipole=-0.0793085, -0.0036082,0.1018657|PG=C01 [X(C9H12O2)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 7 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:23:40 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\Exo Oxone PreOpt TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8543495727,0.7329190033,-0.777391108 C,0,0.9423827357,1.3830728375,0.0117507483 C,0,0.9324328401,-1.3453494976,0.0039519977 C,0,1.8450945252,-0.6976827966,-0.7835354282 H,0,2.4504049456,1.2575940073,-1.5170204497 H,0,2.4331483649,-1.2225242957,-1.530008257 C,0,-0.7951309127,0.7545658737,-1.1511728753 H,0,-0.4401751479,1.5019732276,-1.8333079721 C,0,-0.8234344342,-0.6228883599,-1.1673529712 H,0,-0.4716433907,-1.3753669108,-1.8434126852 H,0,0.7518570419,-2.4152398672,-0.1016603704 H,0,0.7841641466,2.4587758894,-0.0758187936 C,0,0.4501882218,-0.7541044087,1.3018053111 H,0,-0.5649161919,-1.1332012634,1.5377816964 H,0,1.1087176686,-1.137481957,2.1100383849 C,0,0.468067426,0.7859711808,1.3114856611 H,0,-0.5328224868,1.1855299143,1.5714283812 H,0,1.1508858491,1.1436157177,2.1114012721 O,0,-1.9078593829,-1.0878115957,-0.3933294932 O,0,-1.8696118173,1.2414738309,-0.3717398766 C,0,-2.5851071936,0.0840254586,0.1382539287 H,0,-2.5016191825,0.0718882566,1.2322798874 H,0,-3.6065790576,0.104347295,-0.2646043684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4306 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1832 frozen, calculate D2E/DX2 analyt! ! R5 R(2,12) 1.0908 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5069 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2309 frozen, calculate D2E/DX2 analyt! ! R9 R(3,11) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5055 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0723 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3778 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4139 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.071 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4111 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.109 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1108 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5402 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1109 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4541 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4532 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.209 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9209 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.9537 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.9523 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.2168 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2163 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.2211 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.4432 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.478 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 93.986 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 121.2803 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 121.5917 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.8504 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.205 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.5748 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.3675 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.875 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.8819 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 82.805 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0837 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.241 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 134.1165 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.235 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.581 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5427 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 81.1046 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.1317 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 134.6733 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.7992 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.5423 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0228 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.5664 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.2277 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6553 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5547 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.4905 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.2309 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0966 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4598 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.5717 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.4865 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.6685 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 107.0334 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 107.0584 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.5148 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.6713 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.3007 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7392 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.3293 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.8943 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.4899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0293 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 31.9403 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.4338 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.1057 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.136 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.3802 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1148 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.6399 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1449 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.6387 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.5387 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 174.1078 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.7295 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.0931 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -63.524 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 162.3 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.5226 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0465 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -30.8319 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.1802 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 90.2028 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.3253 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.023 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.6399 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 168.8186 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.4703 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.1467 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.536 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -102.6268 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.2215 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.9413 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -30.8842 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.953 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2123 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.963 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.7633 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.4427 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.382 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 63.8917 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9063 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -161.9184 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6448 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 153.3622 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -92.0163 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 29.0952 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.0634 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.6849 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.2036 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.5522 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.0693 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -168.8191 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.1487 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -94.995 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.2202 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 97.4998 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 2.6536 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -152.1312 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.8125 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 154.3412 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.4436 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -113.4649 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 159.5842 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 1.0102 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 113.5872 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -0.3077 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -161.2994 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.9776 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 125.067 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -118.9057 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.9991 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 1.0903 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.1175 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.9972 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -114.9134 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 1.1138 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 0.9086 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -116.085 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 117.2387 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -1.1671 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 115.7814 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -117.4781 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 1.854350 0.732919 -0.777391 2 6 0 0.942383 1.383073 0.011751 3 6 0 0.932433 -1.345349 0.003952 4 6 0 1.845095 -0.697683 -0.783535 5 1 0 2.450405 1.257594 -1.517020 6 1 0 2.433148 -1.222524 -1.530008 7 6 0 -0.795131 0.754566 -1.151173 8 1 0 -0.440175 1.501973 -1.833308 9 6 0 -0.823434 -0.622888 -1.167353 10 1 0 -0.471643 -1.375367 -1.843413 11 1 0 0.751857 -2.415240 -0.101660 12 1 0 0.784164 2.458776 -0.075819 13 6 0 0.450188 -0.754104 1.301805 14 1 0 -0.564916 -1.133201 1.537782 15 1 0 1.108718 -1.137482 2.110038 16 6 0 0.468067 0.785971 1.311486 17 1 0 -0.532822 1.185530 1.571428 18 1 0 1.150886 1.143616 2.111401 19 8 0 -1.907859 -1.087812 -0.393329 20 8 0 -1.869612 1.241474 -0.371740 21 6 0 -2.585107 0.084025 0.138254 22 1 0 -2.501619 0.071888 1.232280 23 1 0 -3.606579 0.104347 -0.264604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370083 0.000000 3 C 2.404086 2.728452 0.000000 4 C 1.430645 2.403521 1.368415 0.000000 5 H 1.085181 2.151050 3.375339 2.174283 0.000000 6 H 2.173752 3.374691 2.149481 1.085582 2.480212 7 C 2.675804 2.183201 2.954392 3.035618 3.304601 8 H 2.640312 2.308646 3.656067 3.341103 2.918084 9 C 3.026683 2.921006 2.230914 2.697027 3.791636 10 H 3.315345 3.612491 2.320579 2.636261 3.946819 11 H 3.403382 3.804779 1.090150 2.147120 4.286959 12 H 2.148507 1.090797 3.807849 3.404360 2.509235 13 C 2.916499 2.544410 1.505508 2.509501 3.999197 14 H 3.833442 3.306411 2.153995 3.374365 4.913235 15 H 3.520173 3.283851 2.123649 3.018020 4.548854 16 C 2.507588 1.506923 2.543188 2.913168 3.486049 17 H 3.379408 2.155887 3.318027 3.840161 4.294573 18 H 3.001442 2.123522 3.268641 3.500423 3.855799 19 O 4.197235 3.793842 2.879482 3.793300 5.075242 20 O 3.780353 2.841554 3.832004 4.210576 4.469281 21 C 4.579110 3.761212 3.799242 4.592107 5.428957 22 H 4.842541 3.882016 3.912808 4.852800 5.786803 23 H 5.520851 4.733346 4.772460 5.534735 6.291707 6 7 8 9 10 6 H 0.000000 7 C 3.804496 0.000000 8 H 3.971255 1.072343 0.000000 9 C 3.331128 1.377840 2.259518 0.000000 10 H 2.925645 2.262842 2.877530 1.070998 0.000000 11 H 2.507885 3.679989 4.445684 2.613382 2.368964 12 H 4.287865 2.560252 2.345900 3.643141 4.404781 13 C 3.488655 3.137516 3.963782 2.781380 3.335886 14 H 4.290420 3.293500 4.280648 2.764960 3.391138 15 H 3.874440 4.223740 4.991570 3.839181 4.264259 16 C 3.996209 2.767913 3.350715 3.130096 3.937997 17 H 4.920835 2.768952 3.420665 3.294807 4.268849 18 H 4.527988 3.818734 4.268563 4.215294 4.961696 19 O 4.489380 2.281851 3.306754 1.411114 2.061103 20 O 5.091819 1.413897 2.060905 2.281082 3.311796 21 C 5.447298 2.305702 3.240118 2.303872 3.244003 22 H 5.801523 3.009817 3.961379 3.009528 3.959196 23 H 6.311905 3.018779 3.800040 3.014916 3.809201 11 12 13 14 15 11 H 0.000000 12 H 4.874191 0.000000 13 C 2.195471 3.511693 0.000000 14 H 2.462780 4.162454 1.108980 0.000000 15 H 2.579075 4.220945 1.110802 1.768770 0.000000 16 C 3.510736 2.196089 1.540210 2.191230 2.178943 17 H 4.173149 2.463541 2.191161 2.319197 2.895020 18 H 4.209788 2.578384 2.178937 2.908077 2.281488 19 O 2.986843 4.463865 2.923223 2.352604 3.920339 20 O 4.507394 2.934607 3.487773 3.314753 4.548527 21 C 4.176029 4.127621 3.356983 2.742534 4.361692 22 H 4.307007 4.266700 3.065985 2.301389 3.907374 23 H 5.036947 4.985740 4.432600 3.745909 5.423568 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110863 1.768672 0.000000 19 O 3.473109 3.304403 4.539699 0.000000 20 O 2.916415 2.359245 3.911390 2.329699 0.000000 21 C 3.345307 2.734808 4.355879 1.454114 1.453174 22 H 3.055360 2.287221 3.906693 2.083281 2.083325 23 H 4.421698 3.740047 5.418390 2.079294 2.078843 21 22 23 21 C 0.000000 22 H 1.097274 0.000000 23 H 1.098232 1.860820 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 2.012370 0.748333 -0.685129 2 6 0 1.108272 1.363942 0.139954 3 6 0 1.163023 -1.363475 0.088503 4 6 0 2.036983 -0.681808 -0.714046 5 1 0 2.574247 1.298645 -1.432837 6 1 0 2.615639 -1.180668 -1.485268 7 6 0 -0.646532 0.711500 -0.983143 8 1 0 -0.329232 1.477721 -1.662956 9 6 0 -0.642507 -0.665823 -1.020694 10 1 0 -0.292507 -1.399039 -1.718499 11 1 0 1.004991 -2.435673 -0.029156 12 1 0 0.922050 2.436715 0.074246 13 6 0 0.704385 -0.804175 1.408877 14 1 0 -0.294203 -1.211364 1.667442 15 1 0 1.394830 -1.183890 2.191810 16 6 0 0.685887 0.735549 1.442846 17 1 0 -0.316334 1.106670 1.737501 18 1 0 1.382733 1.097268 2.228710 19 8 0 -1.692846 -1.168778 -0.223782 20 8 0 -1.709426 1.160140 -0.165779 21 6 0 -2.382211 -0.022040 0.345617 22 1 0 -2.267018 -0.049015 1.436494 23 1 0 -3.415044 -0.020280 -0.027700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006850 1.0900471 1.0131285 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.802827603830 1.414143609646 -1.294706384568 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 2.094331168881 2.577476679475 0.264473952634 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 2.197795028108 -2.576594478238 0.167245905923 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 3.849340011338 -1.288430974378 -1.349351270911 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 4.864622350508 2.454083018993 -2.707669994294 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 4.942841666914 -2.231138793976 -2.806750240252 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 -1.221768775776 1.344539302135 -1.857871172482 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 -0.622157564236 2.792487221048 -3.142530982138 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 -1.214162936425 -1.258222701757 -1.928831462730 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 -0.552758754826 -2.643800293553 -3.247491793825 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 1.899157593698 -4.602755617210 -0.055097512970 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 1.742422461560 4.604724314072 0.140304274275 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 1.331095034822 -1.519670530538 2.662391931917 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 -0.555962714188 -2.289145384835 3.151008872541 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 2.635845807330 -2.237227507156 4.141919962480 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 1.296138559164 1.389986222104 2.726584238706 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 -0.597783931437 2.091302723624 3.283400538555 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 2.612986285189 2.073535075334 4.211650826052 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 -3.199015792122 -2.208670608172 -0.422887456043 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 -3.230346046472 2.192347119307 -0.313277172696 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 -4.501725461655 -0.041648750580 0.653120606063 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 -4.284042555486 -0.092624320895 2.714579972876 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 -6.453497329995 -0.038322791742 -0.052344960692 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 383.0497478012 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\Exo Oxone PreOpt TS 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) = -0.833588083788E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.45D-01 Max=3.71D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.07D-02 Max=2.76D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.62D-03 Max=5.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.75D-04 Max=9.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.10D-04 Max=2.15D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.26D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.23D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=2.56D-06 Max=2.84D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=5.81D-07 Max=7.93D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.21D-07 Max=9.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.58D-08 Max=1.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.19D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.88 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 -- -1.17282 -1.08436 -1.06309 -0.97349 -0.94876 Alpha occ. eigenvalues -- -0.94726 -0.87447 -0.80681 -0.78789 -0.76297 Alpha occ. eigenvalues -- -0.65843 -0.64660 -0.62590 -0.59764 -0.57442 Alpha occ. eigenvalues -- -0.57104 -0.55780 -0.52697 -0.50712 -0.50206 Alpha occ. eigenvalues -- -0.48963 -0.48868 -0.47555 -0.46283 -0.43246 Alpha occ. eigenvalues -- -0.42562 -0.42226 -0.39458 -0.31202 -0.30360 Alpha virt. eigenvalues -- 0.01480 0.01924 0.05798 0.07779 0.08431 Alpha virt. eigenvalues -- 0.10736 0.15035 0.15311 0.15862 0.16937 Alpha virt. eigenvalues -- 0.17707 0.17743 0.18328 0.18436 0.19869 Alpha virt. eigenvalues -- 0.20458 0.20829 0.20882 0.21637 0.21741 Alpha virt. eigenvalues -- 0.22332 0.23065 0.23397 0.23766 0.23982 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17282 -1.08436 -1.06309 -0.97349 -0.94876 1 1 C 1S 0.04932 0.35126 0.01131 0.12022 -0.11710 2 1PX -0.02370 -0.09015 -0.00865 -0.01694 0.08224 3 1PY -0.00820 -0.05881 0.01289 -0.01762 -0.18735 4 1PZ 0.01334 0.07636 0.00357 -0.03568 -0.07536 5 2 C 1S 0.07408 0.35556 0.04161 -0.00698 -0.41866 6 1PX -0.01739 0.03686 -0.01492 0.01622 0.00654 7 1PY -0.02505 -0.10874 0.00391 0.00877 -0.02338 8 1PZ -0.00011 0.00018 -0.00306 -0.12358 -0.04148 9 3 C 1S 0.07156 0.35188 -0.04986 -0.03505 0.45294 10 1PX -0.01690 0.03250 0.01237 0.01763 0.07052 11 1PY 0.02439 0.11039 0.00048 -0.00243 -0.00102 12 1PZ 0.00121 0.00451 0.00283 -0.12148 -0.05438 13 4 C 1S 0.04882 0.35023 -0.02180 0.10639 0.35510 14 1PX -0.02340 -0.09091 0.01026 -0.01220 -0.07347 15 1PY 0.00724 0.05332 0.01139 0.02833 -0.14058 16 1PZ 0.01353 0.07851 -0.00526 -0.03835 0.05525 17 5 H 1S 0.01262 0.10552 0.00527 0.05890 -0.05391 18 6 H 1S 0.01244 0.10510 -0.00849 0.05290 0.15665 19 7 C 1S 0.29654 0.08314 0.15764 0.38519 -0.12261 20 1PX -0.12897 0.09520 -0.11500 0.01073 -0.04470 21 1PY -0.07659 -0.01443 0.11066 -0.08587 -0.04380 22 1PZ 0.10381 -0.00778 0.08792 -0.05154 -0.00092 23 8 H 1S 0.07243 0.05676 0.06668 0.16797 -0.08741 24 9 C 1S 0.29782 0.07599 -0.15657 0.38092 0.02314 25 1PX -0.13091 0.09677 0.11077 0.00823 0.04773 26 1PY 0.06896 0.02067 0.11816 0.09161 -0.06399 27 1PZ 0.10949 -0.01020 -0.08273 -0.04556 -0.00463 28 10 H 1S 0.07221 0.05444 -0.06713 0.16326 0.05430 29 11 H 1S 0.02574 0.11263 -0.02647 -0.00810 0.20791 30 12 H 1S 0.02702 0.11451 0.02469 0.00527 -0.20520 31 13 C 1S 0.07889 0.32293 -0.02989 -0.29666 0.12199 32 1PX -0.01127 0.03681 0.00371 0.00364 0.04178 33 1PY 0.01330 0.05170 0.01427 -0.04841 -0.14444 34 1PZ -0.02250 -0.07714 0.01171 -0.03381 -0.09208 35 14 H 1S 0.04720 0.11243 -0.02285 -0.13678 0.05200 36 15 H 1S 0.02438 0.12494 -0.01098 -0.13651 0.05980 37 16 C 1S 0.07977 0.32459 0.02111 -0.28455 -0.31299 38 1PX -0.01126 0.03756 -0.00557 0.00396 -0.01710 39 1PY -0.01201 -0.04629 0.01634 0.05737 -0.11426 40 1PZ -0.02362 -0.08030 -0.00927 -0.03647 0.05736 41 17 H 1S 0.04751 0.11310 0.01994 -0.13203 -0.14320 42 18 H 1S 0.02467 0.12609 0.00741 -0.13085 -0.14477 43 19 O 1S 0.47188 -0.15337 -0.62103 -0.06088 -0.06985 44 1PX 0.05458 0.03573 -0.05270 0.17054 0.01531 45 1PY 0.21321 -0.05257 -0.08790 -0.04190 -0.00832 46 1PZ -0.03102 -0.00545 0.03563 -0.15926 -0.00080 47 20 O 1S 0.46646 -0.13691 0.62704 -0.06583 0.10478 48 1PX 0.05693 0.03750 0.05253 0.17243 -0.08441 49 1PY -0.20981 0.05111 -0.08943 0.05364 -0.03479 50 1PZ -0.04039 -0.00449 -0.03869 -0.15773 0.04070 51 21 C 1S 0.32924 -0.11964 0.00445 -0.35957 0.06621 52 1PX 0.15355 -0.02413 -0.00060 0.02293 -0.00796 53 1PY 0.00316 0.00183 0.24928 -0.00048 0.06255 54 1PZ -0.11552 0.03967 0.00517 -0.04265 -0.00120 55 22 H 1S 0.10626 -0.02885 0.00143 -0.18540 0.02444 56 23 H 1S 0.10070 -0.04753 0.00160 -0.16076 0.03293 6 7 8 9 10 O O O O O Eigenvalues -- -0.94726 -0.87447 -0.80681 -0.78789 -0.76297 1 1 C 1S 0.44208 -0.07102 -0.00815 0.29711 -0.20300 2 1PX -0.01735 -0.02011 0.01177 -0.01898 -0.17444 3 1PY -0.03211 0.01117 -0.01255 0.18852 0.22250 4 1PZ -0.00079 -0.01310 0.02664 -0.00864 0.16121 5 2 C 1S 0.18778 -0.03305 0.05423 0.05497 0.35961 6 1PX 0.13445 -0.03644 0.01985 0.17839 -0.03233 7 1PY -0.02175 -0.00090 -0.00998 -0.00544 0.14252 8 1PZ -0.14403 -0.01445 0.10961 -0.24186 -0.00711 9 3 C 1S -0.07812 -0.02746 -0.07003 -0.06107 0.35748 10 1PX 0.11336 -0.03506 -0.01421 -0.17749 -0.03177 11 1PY 0.04067 -0.00130 0.00273 -0.01823 -0.14322 12 1PZ -0.14116 -0.01147 -0.10717 0.24191 -0.01403 13 4 C 1S 0.29897 -0.06881 0.01714 -0.29070 -0.20613 14 1PX 0.02708 -0.01996 -0.00572 0.01461 -0.16655 15 1PY 0.13270 -0.01303 -0.00178 0.19442 -0.23289 16 1PZ -0.03710 -0.01236 -0.03083 0.01282 0.15169 17 5 H 1S 0.19176 -0.03094 -0.01425 0.18783 -0.14661 18 6 H 1S 0.12806 -0.02996 0.01900 -0.18413 -0.14855 19 7 C 1S -0.17338 0.24925 -0.33257 -0.09735 -0.04102 20 1PX 0.02695 0.11571 0.02157 0.02021 0.05845 21 1PY 0.05943 -0.21446 -0.23744 -0.06649 0.07238 22 1PZ 0.00257 -0.11593 0.02529 -0.01208 0.02169 23 8 H 1S -0.04737 0.09487 -0.25339 -0.05630 0.02178 24 9 C 1S -0.21912 0.24936 0.33679 0.09613 -0.02661 25 1PX -0.00246 0.11451 -0.01723 -0.01752 0.05456 26 1PY -0.02555 0.22139 -0.23298 -0.06900 -0.08298 27 1PZ 0.00108 -0.10404 -0.03654 0.00728 0.01555 28 10 H 1S -0.09130 0.09486 0.25410 0.05714 0.03367 29 11 H 1S -0.05836 -0.00953 -0.02149 -0.01472 0.25221 30 12 H 1S 0.06755 -0.01301 0.00873 0.00969 0.25234 31 13 C 1S -0.35617 -0.01808 -0.16618 0.32118 -0.15066 32 1PX 0.02243 -0.02475 -0.01414 -0.02393 0.04654 33 1PY -0.01115 -0.00038 0.09665 -0.17435 -0.14942 34 1PZ -0.02160 -0.00014 -0.00186 0.02638 -0.18870 35 14 H 1S -0.16724 0.00993 -0.08833 0.19396 -0.08427 36 15 H 1S -0.15995 -0.01650 -0.09805 0.17909 -0.09964 37 16 C 1S -0.22080 -0.02373 0.17290 -0.31913 -0.15062 38 1PX 0.03913 -0.02552 0.01082 0.02795 0.04163 39 1PY 0.09458 -0.00362 0.09009 -0.17451 0.15869 40 1PZ -0.06479 0.00074 0.01206 -0.03194 -0.18219 41 17 H 1S -0.10655 0.00746 0.09176 -0.19348 -0.08529 42 18 H 1S -0.09551 -0.01973 0.10195 -0.17730 -0.09855 43 19 O 1S 0.08030 -0.37234 -0.11380 -0.04696 0.03024 44 1PX -0.14832 -0.10138 0.28450 0.11704 -0.00796 45 1PY 0.04874 0.16591 -0.05234 -0.02188 -0.03547 46 1PZ 0.09511 0.07936 -0.24472 -0.06899 0.01995 47 20 O 1S 0.02663 -0.37553 0.10877 0.05001 0.03381 48 1PX -0.11660 -0.09879 -0.28252 -0.11866 -0.02340 49 1PY -0.04217 -0.17018 -0.07015 -0.02556 0.03066 50 1PZ 0.07948 0.06968 0.24022 0.06769 0.03596 51 21 C 1S 0.26070 0.44245 0.00073 0.00006 0.04533 52 1PX -0.02978 -0.10125 -0.00210 -0.00115 -0.02874 53 1PY -0.01954 -0.00419 0.27528 0.10206 0.00695 54 1PZ -0.00079 0.07914 0.00733 0.00187 0.01664 55 22 H 1S 0.10466 0.23648 0.00072 -0.00056 0.02280 56 23 H 1S 0.12829 0.23521 0.00030 0.00036 0.03432 11 12 13 14 15 O O O O O Eigenvalues -- -0.65843 -0.64660 -0.62590 -0.59764 -0.57442 1 1 C 1S -0.01366 0.02003 -0.04182 -0.23014 0.02292 2 1PX -0.06556 0.03922 -0.18870 -0.12414 0.04508 3 1PY -0.05565 0.02250 -0.20464 -0.12872 -0.06403 4 1PZ 0.14459 -0.13110 0.17416 0.10562 0.03084 5 2 C 1S 0.03914 -0.00665 -0.05126 0.21573 0.00653 6 1PX 0.04987 -0.10447 -0.02164 -0.14018 -0.01032 7 1PY -0.13264 0.09045 -0.30061 0.17536 -0.02886 8 1PZ 0.04945 -0.05481 -0.01308 0.00509 0.06455 9 3 C 1S 0.04036 -0.01211 -0.05639 -0.21485 0.01090 10 1PX 0.04210 -0.09566 -0.02679 0.13419 -0.01326 11 1PY 0.12757 -0.08921 0.30498 0.18026 0.02681 12 1PZ 0.05488 -0.05899 0.00033 0.00266 0.06498 13 4 C 1S -0.01869 0.02552 -0.03517 0.23022 0.01756 14 1PX -0.06780 0.04204 -0.19271 0.12932 0.03756 15 1PY 0.05008 -0.01888 0.18717 -0.11968 0.06750 16 1PZ 0.14730 -0.13392 0.18087 -0.11106 0.03760 17 5 H 1S -0.10964 0.08720 -0.22976 -0.25185 -0.00865 18 6 H 1S -0.11341 0.09265 -0.22388 0.25221 -0.01643 19 7 C 1S -0.07968 -0.00113 0.03888 0.03991 -0.02322 20 1PX -0.09190 0.09559 0.14017 0.10235 -0.25158 21 1PY -0.27510 0.00755 0.07991 0.03520 0.18371 22 1PZ 0.20747 0.17403 -0.02094 -0.06162 0.21663 23 8 H 1S -0.26981 -0.03803 0.08468 0.09386 -0.06939 24 9 C 1S -0.07990 -0.00108 0.03806 -0.04392 -0.02103 25 1PX 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0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08517 32 1PX 0.00000 1.13801 33 1PY 0.00000 0.00000 1.00057 34 1PZ 0.00000 0.00000 0.00000 1.03297 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85616 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85654 42 18 H 1S 0.00000 0.86163 43 19 O 1S 0.00000 0.00000 1.85809 44 1PX 0.00000 0.00000 0.00000 1.48811 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39674 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.67654 47 20 O 1S 0.00000 1.85849 48 1PX 0.00000 0.00000 1.48783 49 1PY 0.00000 0.00000 0.00000 1.39176 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68491 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96239 53 1PY 0.00000 0.00000 0.69186 54 1PZ 0.00000 0.00000 0.00000 1.01249 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87548 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87218 Gross orbital populations: 1 1 1 C 1S 1.10270 2 1PX 1.02758 3 1PY 1.00279 4 1PZ 1.07490 5 2 C 1S 1.11990 6 1PX 0.95038 7 1PY 1.04602 8 1PZ 0.96596 9 3 C 1S 1.11957 10 1PX 0.95486 11 1PY 1.04688 12 1PZ 0.96940 13 4 C 1S 1.10241 14 1PX 1.02673 15 1PY 0.99868 16 1PZ 1.07178 17 5 H 1S 0.85790 18 6 H 1S 0.85848 19 7 C 1S 1.12782 20 1PX 0.91427 21 1PY 0.98175 22 1PZ 0.97530 23 8 H 1S 0.81566 24 9 C 1S 1.12713 25 1PX 0.91789 26 1PY 0.97506 27 1PZ 0.98089 28 10 H 1S 0.81475 29 11 H 1S 0.86929 30 12 H 1S 0.86942 31 13 C 1S 1.08517 32 1PX 1.13801 33 1PY 1.00057 34 1PZ 1.03297 35 14 H 1S 0.85616 36 15 H 1S 0.86177 37 16 C 1S 1.08561 38 1PX 1.13980 39 1PY 0.99807 40 1PZ 1.03447 41 17 H 1S 0.85654 42 18 H 1S 0.86163 43 19 O 1S 1.85809 44 1PX 1.48811 45 1PY 1.39674 46 1PZ 1.67654 47 20 O 1S 1.85849 48 1PX 1.48783 49 1PY 1.39176 50 1PZ 1.68491 51 21 C 1S 1.12623 52 1PX 0.96239 53 1PY 0.69186 54 1PZ 1.01249 55 22 H 1S 0.87548 56 23 H 1S 0.87218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207967 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.082254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.090703 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199597 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857903 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858481 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.999136 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.815663 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.000972 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814745 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869290 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869420 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256720 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856159 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861770 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.257945 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856535 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861630 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 6.419486 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.423000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.792969 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875479 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872175 Mulliken charges: 1 1 C -0.207967 2 C -0.082254 3 C -0.090703 4 C -0.199597 5 H 0.142097 6 H 0.141519 7 C 0.000864 8 H 0.184337 9 C -0.000972 10 H 0.185255 11 H 0.130710 12 H 0.130580 13 C -0.256720 14 H 0.143841 15 H 0.138230 16 C -0.257945 17 H 0.143465 18 H 0.138370 19 O -0.419486 20 O -0.423000 21 C 0.207031 22 H 0.124521 23 H 0.127825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065870 2 C 0.048325 3 C 0.040007 4 C -0.058078 7 C 0.185201 9 C 0.184283 13 C 0.025351 16 C 0.023890 19 O -0.419486 20 O -0.423000 21 C 0.459377 APT charges: 1 1 C -0.272928 2 C -0.020806 3 C -0.035028 4 C -0.251668 5 H 0.168291 6 H 0.166354 7 C 0.126711 8 H 0.170897 9 C 0.143207 10 H 0.169329 11 H 0.130393 12 H 0.132620 13 C -0.266392 14 H 0.135152 15 H 0.132137 16 C -0.266338 17 H 0.135206 18 H 0.131576 19 O -0.603653 20 O -0.589823 21 C 0.393150 22 H 0.072102 23 H 0.099439 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.104637 2 C 0.111814 3 C 0.095364 4 C -0.085314 7 C 0.297608 9 C 0.312536 13 C 0.000897 16 C 0.000445 19 O -0.603653 20 O -0.589823 21 C 0.564691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1938 Y= -0.0180 Z= 0.2644 Tot= 0.3283 N-N= 3.830497478012D+02 E-N=-6.897678575373D+02 KE=-3.755402472961D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172821 -1.026647 2 O -1.084357 -1.116045 3 O -1.063092 -0.868910 4 O -0.973490 -0.970532 5 O -0.948760 -0.985552 6 O -0.947262 -0.970221 7 O -0.874474 -0.803491 8 O -0.806807 -0.746240 9 O -0.787893 -0.809901 10 O -0.762973 -0.792812 11 O -0.658429 -0.624417 12 O -0.646596 -0.612390 13 O -0.625902 -0.624095 14 O -0.597642 -0.641343 15 O -0.574416 -0.471256 16 O -0.571035 -0.539971 17 O -0.557800 -0.580665 18 O -0.526975 -0.501102 19 O -0.507118 -0.529343 20 O -0.502062 -0.456790 21 O -0.489629 -0.517779 22 O -0.488684 -0.340129 23 O -0.475548 -0.412820 24 O -0.462826 -0.466438 25 O -0.432463 -0.424258 26 O -0.425619 -0.431370 27 O -0.422262 -0.444715 28 O -0.394582 -0.397186 29 O -0.312022 -0.374590 30 O -0.303604 -0.296003 31 V 0.014799 -0.296513 32 V 0.019240 -0.283657 33 V 0.057980 -0.187331 34 V 0.077792 -0.151786 35 V 0.084307 -0.259529 36 V 0.107361 -0.134129 37 V 0.150346 -0.219294 38 V 0.153114 -0.230250 39 V 0.158623 -0.117486 40 V 0.169369 -0.200707 41 V 0.177070 -0.272752 42 V 0.177429 -0.223233 43 V 0.183284 -0.192646 44 V 0.184362 -0.245918 45 V 0.198687 -0.253990 46 V 0.204582 -0.241854 47 V 0.208287 -0.250134 48 V 0.208824 -0.243112 49 V 0.216366 -0.266077 50 V 0.217411 -0.265451 51 V 0.223318 -0.252905 52 V 0.230649 -0.265912 53 V 0.233971 -0.247247 54 V 0.237655 -0.268845 55 V 0.239818 -0.205987 56 V 0.241067 -0.244918 Total kinetic energy from orbitals=-3.755402472961D+01 Exact polarizability: 89.165 0.683 86.625 -14.814 0.243 60.837 Approx polarizability: 69.355 0.766 82.394 -17.189 0.496 46.108 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 --- -540.3122 -59.7960 -52.3806 -23.8440 0.0170 0.0261 Low frequencies --- 0.0541 69.4886 161.8839 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.7297690 6.0244317 13.7829335 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 -- -540.3121 67.4990 161.4684 Red. masses -- 6.9200 4.2710 2.8070 Frc consts -- 1.1903 0.0115 0.0431 IR Inten -- 2.4005 0.0398 6.9837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.03 -0.06 0.09 0.04 -0.03 0.00 0.04 2 6 0.33 0.10 0.16 -0.12 -0.03 0.06 -0.05 0.01 0.02 3 6 0.31 -0.09 0.15 0.13 -0.02 -0.07 -0.07 0.00 0.00 4 6 0.00 -0.07 0.02 0.06 0.10 -0.04 -0.05 0.00 0.03 5 1 -0.12 -0.05 -0.15 -0.09 0.18 0.08 -0.01 0.00 0.05 6 1 -0.12 0.04 -0.14 0.10 0.19 -0.07 -0.04 0.00 0.04 7 6 -0.28 -0.08 -0.22 0.03 -0.09 -0.09 -0.01 0.00 -0.11 8 1 0.22 0.09 0.24 0.09 -0.20 -0.19 0.00 0.00 -0.11 9 6 -0.26 0.08 -0.20 -0.03 -0.10 0.09 0.00 0.00 -0.11 10 1 0.20 -0.09 0.23 -0.08 -0.21 0.19 -0.03 0.00 -0.12 11 1 0.17 -0.07 0.11 0.23 -0.03 -0.12 -0.09 0.01 -0.01 12 1 0.16 0.06 0.11 -0.23 -0.05 0.12 -0.06 0.00 0.01 13 6 0.01 0.00 -0.01 0.07 -0.14 -0.04 -0.09 0.00 0.00 14 1 -0.02 0.00 -0.14 0.10 -0.23 -0.08 -0.08 -0.02 0.01 15 1 -0.10 0.02 0.11 0.09 -0.11 -0.05 -0.08 0.00 0.00 16 6 0.01 0.00 -0.01 -0.07 -0.14 0.03 -0.09 0.00 0.00 17 1 -0.02 0.00 -0.14 -0.09 -0.24 0.06 -0.08 0.02 -0.01 18 1 -0.10 -0.03 0.12 -0.09 -0.12 0.05 -0.10 -0.01 0.02 19 8 -0.03 -0.01 0.01 -0.03 0.06 0.19 0.05 0.00 -0.04 20 8 -0.03 0.01 0.01 0.03 0.07 -0.19 0.04 0.00 -0.06 21 6 -0.04 0.00 0.02 0.00 0.17 0.00 0.24 0.00 0.20 22 1 -0.02 0.00 0.01 0.00 0.35 0.01 0.63 0.01 0.16 23 1 -0.04 0.00 0.02 0.00 0.14 0.00 0.11 -0.02 0.57 4 5 6 A A A Frequencies -- 182.3197 193.9007 213.6088 Red. masses -- 4.7982 3.6357 4.0720 Frc consts -- 0.0940 0.0805 0.1095 IR Inten -- 0.4363 0.1425 11.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.08 -0.06 0.06 -0.04 -0.10 0.00 -0.03 2 6 0.21 0.12 0.15 -0.10 0.02 -0.05 -0.01 -0.01 0.08 3 6 -0.22 0.12 -0.15 0.11 0.02 0.05 0.00 0.00 0.08 4 6 -0.11 0.08 -0.08 0.07 0.06 0.05 -0.10 0.00 -0.04 5 1 0.18 0.08 0.14 -0.14 0.07 -0.10 -0.20 0.00 -0.11 6 1 -0.20 0.08 -0.15 0.17 0.07 0.12 -0.23 0.00 -0.13 7 6 0.03 -0.17 -0.03 0.06 -0.10 0.02 0.03 0.00 0.02 8 1 0.23 -0.19 0.05 0.01 -0.15 -0.07 0.07 -0.01 0.03 9 6 -0.02 -0.17 0.03 -0.07 -0.10 -0.02 0.02 -0.01 0.02 10 1 -0.23 -0.19 -0.06 -0.01 -0.16 0.07 0.06 0.00 0.03 11 1 -0.29 0.13 -0.18 0.22 0.00 0.07 -0.03 0.00 0.10 12 1 0.26 0.12 0.17 -0.21 0.00 -0.07 -0.03 -0.01 0.10 13 6 -0.03 0.07 -0.05 -0.10 0.02 -0.03 0.21 0.00 0.15 14 1 -0.01 0.10 0.07 -0.21 0.13 -0.26 0.26 -0.01 0.31 15 1 0.07 -0.01 -0.17 -0.33 -0.10 0.11 0.36 0.03 0.03 16 6 0.04 0.07 0.06 0.09 0.02 0.02 0.17 0.00 0.14 17 1 0.02 0.10 -0.05 0.20 0.13 0.24 0.19 -0.03 0.24 18 1 -0.05 -0.01 0.17 0.31 -0.09 -0.12 0.25 0.03 0.05 19 8 -0.09 -0.08 0.05 -0.19 -0.02 -0.13 -0.13 0.01 -0.19 20 8 0.10 -0.08 -0.03 0.18 -0.02 0.12 -0.10 0.00 -0.17 21 6 -0.02 -0.01 -0.02 0.01 0.04 0.02 0.01 0.00 -0.01 22 1 -0.06 0.03 -0.02 0.04 -0.09 0.01 0.29 -0.01 -0.03 23 1 0.00 0.07 -0.06 0.00 0.23 0.05 -0.07 0.01 0.25 7 8 9 A A A Frequencies -- 226.6053 231.6024 351.8526 Red. masses -- 2.2562 4.2786 2.8510 Frc consts -- 0.0683 0.1352 0.2080 IR Inten -- 0.1541 4.0433 2.5146 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.21 -0.01 0.07 0.08 0.00 0.13 2 6 -0.02 -0.01 -0.03 0.08 -0.01 -0.06 -0.10 -0.02 -0.06 3 6 0.03 -0.01 0.01 0.05 0.02 -0.08 -0.10 0.02 -0.05 4 6 0.00 -0.01 -0.02 0.20 0.00 0.06 0.09 0.00 0.13 5 1 0.09 0.00 0.08 0.35 0.00 0.17 0.18 -0.01 0.19 6 1 -0.05 0.00 -0.06 0.32 -0.01 0.16 0.20 0.00 0.21 7 6 0.02 -0.02 0.01 -0.03 0.00 0.12 -0.12 0.00 -0.13 8 1 0.01 -0.03 -0.01 0.01 0.00 0.13 -0.12 0.00 -0.13 9 6 -0.03 -0.02 -0.01 -0.02 0.00 0.12 -0.12 0.01 -0.13 10 1 -0.02 -0.03 0.01 0.01 0.00 0.12 -0.12 0.01 -0.13 11 1 -0.01 0.00 0.02 0.06 0.02 -0.11 -0.28 0.06 -0.17 12 1 0.01 0.00 -0.04 0.11 0.00 -0.09 -0.27 -0.06 -0.16 13 6 0.15 0.01 0.05 -0.02 0.00 -0.09 0.11 0.00 0.03 14 1 0.28 -0.17 0.26 -0.02 -0.01 -0.13 0.17 0.00 0.23 15 1 0.39 0.23 -0.06 -0.05 0.01 -0.07 0.30 0.01 -0.13 16 6 -0.18 0.01 -0.07 -0.02 0.01 -0.09 0.12 0.00 0.02 17 1 -0.31 -0.16 -0.31 -0.02 0.02 -0.15 0.18 0.00 0.23 18 1 -0.44 0.22 0.07 -0.06 -0.01 -0.04 0.30 0.00 -0.14 19 8 -0.09 0.01 -0.08 -0.18 0.01 -0.07 0.01 0.00 0.03 20 8 0.10 0.01 0.10 -0.20 -0.01 -0.09 0.01 0.00 0.03 21 6 0.00 0.02 0.01 -0.03 -0.01 0.14 -0.03 0.00 -0.02 22 1 -0.01 -0.07 0.00 0.31 0.00 0.11 -0.10 0.00 -0.01 23 1 0.00 0.13 0.00 -0.14 -0.03 0.46 0.00 0.00 -0.09 10 11 12 A A A Frequencies -- 460.6592 517.2309 558.0587 Red. masses -- 2.1775 5.7038 5.5735 Frc consts -- 0.2723 0.8991 1.0227 IR Inten -- 0.6793 0.1215 0.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.12 0.11 0.18 -0.14 -0.05 -0.07 0.17 2 6 -0.08 -0.02 -0.07 0.10 0.06 -0.11 -0.05 0.07 0.04 3 6 0.08 -0.02 0.07 -0.11 0.05 0.11 0.03 -0.13 -0.06 4 6 -0.14 0.02 -0.12 -0.12 0.16 0.15 -0.03 -0.09 -0.08 5 1 0.45 0.07 0.39 0.21 0.05 -0.14 0.09 -0.06 0.27 6 1 -0.45 0.07 -0.38 -0.21 0.04 0.14 -0.08 0.05 -0.20 7 6 0.04 0.00 0.04 -0.11 0.01 -0.13 -0.24 0.01 -0.25 8 1 -0.01 -0.02 -0.01 -0.10 -0.01 -0.12 -0.22 -0.04 -0.27 9 6 -0.05 0.00 -0.04 0.12 0.00 0.13 0.28 0.01 0.30 10 1 0.00 -0.02 0.01 0.12 -0.01 0.14 0.30 -0.04 0.33 11 1 0.09 -0.02 0.09 0.02 0.04 -0.08 0.05 -0.14 0.05 12 1 -0.08 -0.02 -0.08 -0.03 0.04 0.07 -0.07 0.05 -0.09 13 6 -0.01 0.00 0.03 -0.06 -0.22 0.19 0.02 0.06 -0.13 14 1 -0.07 0.04 -0.12 -0.04 -0.19 0.29 0.00 0.10 -0.15 15 1 -0.17 0.00 0.16 -0.02 -0.17 0.18 -0.02 0.06 -0.09 16 6 0.01 0.00 -0.03 0.06 -0.21 -0.20 0.01 0.08 0.02 17 1 0.08 0.04 0.12 0.05 -0.17 -0.29 0.06 0.06 0.18 18 1 0.17 0.01 -0.16 0.04 -0.18 -0.20 0.13 -0.01 -0.03 19 8 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.04 0.02 -0.09 20 8 -0.01 -0.01 -0.01 0.02 0.01 0.04 0.04 0.03 0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 13 14 15 A A A Frequencies -- 564.7585 694.1494 770.7383 Red. masses -- 5.8506 6.7355 1.1462 Frc consts -- 1.0995 1.9122 0.4012 IR Inten -- 3.7352 1.0538 92.5551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.12 -0.01 0.00 0.00 -0.02 0.00 -0.04 2 6 -0.02 0.35 -0.03 0.00 0.02 0.01 0.01 -0.02 0.01 3 6 -0.03 -0.33 -0.02 0.00 -0.02 0.00 0.00 0.01 0.01 4 6 -0.14 -0.01 0.19 -0.01 0.00 0.01 -0.02 0.01 -0.04 5 1 -0.02 -0.18 0.03 0.01 -0.01 0.01 0.23 0.06 0.20 6 1 0.05 0.17 0.19 0.01 0.01 0.02 0.24 -0.06 0.20 7 6 0.14 -0.01 0.15 0.14 -0.02 -0.14 -0.01 0.00 -0.01 8 1 0.17 0.00 0.16 -0.16 0.33 0.12 0.03 0.03 0.04 9 6 -0.03 0.00 -0.02 0.14 0.03 -0.14 -0.01 0.00 -0.01 10 1 0.01 0.02 -0.02 -0.15 -0.34 0.12 0.04 -0.04 0.05 11 1 0.03 -0.32 -0.05 0.04 -0.03 0.04 0.31 -0.06 0.20 12 1 0.05 0.34 0.01 0.04 0.03 0.04 0.27 0.04 0.17 13 6 0.06 -0.05 -0.16 0.02 0.00 0.00 -0.06 0.01 -0.01 14 1 0.10 0.02 0.08 -0.02 0.04 -0.04 0.12 -0.20 0.28 15 1 0.19 0.12 -0.17 -0.02 -0.03 0.02 0.27 0.20 -0.17 16 6 0.06 0.02 -0.20 0.02 0.00 0.00 -0.06 -0.01 0.00 17 1 0.08 -0.07 -0.03 -0.02 -0.04 -0.04 0.12 0.19 0.28 18 1 0.14 -0.11 -0.19 -0.02 0.02 0.02 0.26 -0.19 -0.17 19 8 0.02 -0.01 0.02 0.00 0.36 0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.04 0.00 -0.36 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 -0.22 -0.01 0.17 0.00 0.00 0.00 22 1 0.02 0.00 -0.01 -0.33 -0.01 0.20 -0.01 0.00 0.00 23 1 0.01 0.01 -0.01 -0.25 -0.01 0.21 0.00 0.00 -0.02 16 17 18 A A A Frequencies -- 779.5558 797.3854 822.7200 Red. masses -- 6.2502 1.1800 2.2845 Frc consts -- 2.2379 0.4420 0.9111 IR Inten -- 5.9278 4.2633 6.9700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.03 -0.01 -0.03 -0.11 -0.08 0.05 2 6 -0.03 0.05 -0.01 -0.01 0.01 0.00 -0.03 0.13 -0.01 3 6 0.03 0.05 0.02 -0.01 -0.02 0.00 0.04 0.12 0.02 4 6 0.05 -0.03 -0.02 -0.04 0.02 -0.02 0.11 -0.07 -0.06 5 1 0.03 -0.02 0.08 0.31 0.04 0.27 0.07 -0.05 0.19 6 1 0.01 -0.03 -0.05 0.32 -0.04 0.28 0.00 -0.05 -0.14 7 6 0.15 0.28 -0.16 -0.01 0.02 -0.02 -0.06 -0.06 0.03 8 1 0.13 0.28 -0.17 -0.18 -0.05 -0.18 0.13 0.04 0.22 9 6 -0.16 0.26 0.17 -0.01 -0.02 -0.02 0.06 -0.06 -0.03 10 1 -0.15 0.27 0.17 -0.19 0.06 -0.19 -0.19 0.07 -0.28 11 1 -0.25 0.11 -0.15 0.27 -0.08 0.18 -0.35 0.19 -0.16 12 1 0.30 0.12 0.19 0.23 0.06 0.16 0.39 0.20 0.19 13 6 0.01 -0.02 0.03 0.06 0.01 0.02 0.03 -0.04 0.09 14 1 -0.01 -0.04 -0.06 -0.08 0.17 -0.17 -0.03 -0.06 -0.11 15 1 -0.08 -0.03 0.09 -0.17 -0.18 0.10 -0.17 -0.06 0.24 16 6 -0.01 -0.02 -0.03 0.06 0.00 0.03 -0.03 -0.04 -0.09 17 1 0.02 -0.02 0.07 -0.08 -0.16 -0.19 0.04 -0.05 0.12 18 1 0.10 -0.04 -0.11 -0.19 0.18 0.14 0.18 -0.06 -0.24 19 8 -0.16 -0.16 0.11 -0.01 -0.01 0.00 0.01 0.02 -0.01 20 8 0.16 -0.15 -0.12 -0.01 0.01 0.01 -0.01 0.02 0.01 21 6 0.00 -0.19 -0.01 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 860.0562 882.7958 920.1372 Red. masses -- 1.2348 1.1229 1.8418 Frc consts -- 0.5382 0.5156 0.9187 IR Inten -- 22.7054 34.3321 4.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.04 0.02 -0.03 0.01 -0.05 0.13 2 6 0.00 0.05 0.00 -0.03 -0.03 -0.01 0.00 0.09 0.00 3 6 -0.02 0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.11 -0.01 4 6 0.02 -0.02 -0.02 -0.04 -0.01 -0.02 -0.01 -0.05 -0.12 5 1 0.07 -0.02 0.08 0.22 0.06 0.20 -0.30 -0.09 -0.16 6 1 0.02 -0.04 0.00 0.21 -0.04 0.20 0.27 -0.09 0.13 7 6 0.06 0.00 0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 8 1 -0.33 -0.19 -0.38 0.44 0.20 0.48 0.10 0.01 0.04 9 6 -0.07 0.00 -0.02 0.00 0.02 0.00 -0.01 0.01 0.00 10 1 0.48 -0.26 0.53 0.31 -0.12 0.31 -0.03 -0.02 0.02 11 1 -0.18 0.08 -0.07 -0.19 0.04 -0.05 0.44 -0.02 0.33 12 1 0.13 0.07 0.07 -0.21 -0.06 -0.05 -0.42 -0.01 -0.30 13 6 0.00 -0.01 0.01 0.02 0.02 0.00 -0.06 -0.04 0.04 14 1 -0.01 0.00 0.01 -0.04 0.10 -0.06 0.00 -0.05 0.19 15 1 -0.01 -0.07 -0.02 -0.06 -0.09 0.01 0.07 -0.07 -0.07 16 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.07 -0.04 -0.05 17 1 -0.01 -0.05 -0.04 -0.03 -0.09 -0.04 -0.01 -0.08 -0.22 18 1 -0.02 -0.02 0.03 -0.04 0.11 -0.01 -0.08 -0.04 0.06 19 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 -0.03 0.01 0.02 0.02 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.04 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 23 1 0.01 -0.08 0.00 0.02 0.02 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 949.4621 957.3809 980.1318 Red. masses -- 1.4436 1.4724 2.1940 Frc consts -- 0.7667 0.7952 1.2418 IR Inten -- 1.0455 1.2791 43.3899 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.10 -0.02 -0.07 -0.01 0.00 -0.02 2 6 -0.06 -0.06 -0.02 0.02 0.04 0.01 0.00 -0.01 0.01 3 6 -0.07 0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 0.00 4 6 0.03 0.01 0.07 0.10 -0.03 0.07 0.01 0.00 0.02 5 1 -0.23 -0.02 -0.13 0.45 0.01 0.37 0.04 0.02 0.04 6 1 -0.32 0.02 -0.20 -0.43 0.01 -0.36 -0.04 0.02 -0.03 7 6 -0.02 0.01 -0.02 0.00 0.00 0.01 0.03 -0.01 -0.03 8 1 0.11 0.16 0.21 0.01 0.02 0.03 0.45 -0.30 -0.14 9 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.03 10 1 0.12 -0.14 0.18 -0.02 0.05 -0.05 -0.44 -0.32 0.13 11 1 0.39 -0.06 0.30 0.21 -0.02 0.11 -0.02 0.00 -0.02 12 1 0.41 0.05 0.32 -0.27 -0.03 -0.16 0.01 -0.01 0.04 13 6 0.04 0.05 -0.05 -0.06 -0.01 -0.02 0.01 0.01 0.00 14 1 -0.02 0.16 -0.06 0.02 -0.05 0.16 0.00 0.03 -0.02 15 1 -0.01 -0.09 -0.08 0.13 -0.02 -0.17 -0.03 0.02 0.04 16 6 0.03 -0.05 -0.05 0.06 -0.01 0.03 -0.01 0.00 -0.01 17 1 -0.02 -0.15 -0.05 -0.02 -0.03 -0.15 0.00 0.01 0.01 18 1 -0.01 0.09 -0.08 -0.13 -0.04 0.18 0.04 0.01 -0.05 19 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.13 0.00 20 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.13 0.01 21 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.23 -0.01 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.16 -0.01 23 1 0.02 0.01 -0.02 0.00 0.02 0.00 0.00 -0.48 0.00 25 26 27 A A A Frequencies -- 987.3005 997.9828 1014.1850 Red. masses -- 1.4946 2.4659 1.6975 Frc consts -- 0.8584 1.4470 1.0287 IR Inten -- 2.0528 9.6573 2.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.01 -0.05 2 6 0.00 -0.01 0.00 0.02 -0.08 0.10 0.07 0.06 0.01 3 6 0.00 0.01 0.00 0.03 0.07 0.11 -0.07 0.07 0.00 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.04 5 1 -0.01 0.01 0.00 0.00 0.14 0.16 0.14 -0.19 -0.08 6 1 0.00 -0.01 0.01 0.03 -0.13 0.15 -0.13 -0.22 0.09 7 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 0.01 0.01 8 1 0.00 0.00 0.00 -0.09 -0.18 -0.23 -0.02 -0.04 -0.05 9 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 10 1 0.01 0.01 0.00 -0.06 0.19 -0.21 0.02 0.00 0.02 11 1 -0.01 0.00 0.02 -0.38 0.11 0.21 0.22 -0.02 0.25 12 1 -0.01 -0.01 0.02 -0.34 -0.13 0.24 -0.27 -0.02 -0.24 13 6 0.00 0.01 -0.01 0.02 0.17 -0.13 0.13 0.00 -0.04 14 1 0.00 0.01 0.00 0.04 0.12 -0.06 0.03 -0.12 -0.45 15 1 0.01 0.01 -0.01 0.06 0.28 -0.05 -0.15 -0.13 0.12 16 6 0.00 -0.01 -0.01 0.05 -0.16 -0.14 -0.13 -0.02 0.03 17 1 0.00 -0.01 0.00 0.03 -0.12 -0.13 -0.01 -0.15 0.44 18 1 0.01 -0.01 -0.01 0.03 -0.25 -0.03 0.16 -0.14 -0.14 19 8 0.03 0.00 0.04 0.01 0.00 -0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.12 0.00 -0.15 -0.02 0.01 0.04 0.00 0.00 0.00 22 1 0.67 0.01 -0.17 -0.09 0.00 0.03 0.00 0.01 0.00 23 1 -0.33 -0.01 0.61 0.00 0.01 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.7824 1046.9350 1052.1766 Red. masses -- 1.0520 1.8591 2.4084 Frc consts -- 0.6535 1.2006 1.5709 IR Inten -- 0.1543 37.4458 6.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.07 -0.07 0.11 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.07 -0.07 -0.11 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 5 1 0.00 0.01 0.01 -0.03 0.03 0.00 -0.06 0.28 0.21 6 1 0.00 0.01 -0.01 -0.01 0.06 -0.06 0.06 0.28 -0.19 7 6 0.00 0.00 -0.02 0.01 -0.03 -0.02 0.08 0.01 -0.05 8 1 0.04 -0.04 -0.04 0.45 -0.39 -0.21 -0.03 0.07 0.00 9 6 0.00 0.00 0.02 -0.01 0.03 0.00 -0.08 0.00 0.06 10 1 -0.04 -0.04 0.04 0.43 0.40 -0.17 -0.14 -0.06 0.06 11 1 0.00 0.00 0.00 0.13 -0.04 0.02 0.22 -0.11 0.06 12 1 0.00 0.00 0.00 0.08 0.01 0.02 -0.27 -0.12 -0.07 13 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.04 0.02 0.12 14 1 0.00 0.01 0.00 -0.03 0.07 0.04 -0.08 0.23 0.03 15 1 -0.01 0.00 0.01 -0.01 -0.09 -0.01 -0.20 0.13 0.33 16 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.04 0.01 -0.13 17 1 0.00 0.01 0.00 0.00 0.00 0.01 0.08 0.26 -0.03 18 1 0.01 0.00 -0.01 0.04 0.13 -0.09 0.18 0.10 -0.29 19 8 0.02 0.01 0.02 0.06 -0.05 -0.04 0.04 -0.02 -0.04 20 8 -0.02 0.01 -0.02 0.05 0.04 -0.03 -0.06 -0.04 0.05 21 6 0.00 -0.02 0.00 -0.18 0.00 0.15 0.03 0.09 -0.02 22 1 0.00 -0.75 -0.02 -0.17 -0.01 0.12 0.03 -0.02 -0.02 23 1 0.00 0.65 0.02 -0.14 -0.02 0.12 0.03 -0.13 -0.02 31 32 33 A A A Frequencies -- 1057.9062 1092.8961 1104.4397 Red. masses -- 3.6057 3.3031 1.8402 Frc consts -- 2.3776 2.3245 1.3225 IR Inten -- 15.3809 28.1188 1.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.02 0.03 0.00 0.07 0.10 -0.05 2 6 0.05 -0.05 0.06 -0.01 0.01 -0.02 0.00 0.08 -0.02 3 6 -0.05 -0.05 -0.06 0.00 0.00 -0.02 0.00 -0.08 -0.03 4 6 0.02 0.01 -0.01 0.02 -0.03 -0.01 0.07 -0.10 -0.06 5 1 -0.06 0.19 0.11 -0.01 0.02 -0.04 0.02 0.07 -0.11 6 1 0.06 0.19 -0.10 -0.01 -0.02 -0.03 0.02 -0.06 -0.11 7 6 -0.15 0.02 0.18 -0.15 -0.03 0.13 0.04 0.00 -0.03 8 1 -0.43 -0.07 -0.12 0.13 -0.40 -0.14 -0.09 0.09 0.00 9 6 0.14 0.03 -0.17 -0.16 0.02 0.14 0.04 0.00 -0.03 10 1 0.38 -0.02 0.08 0.08 0.39 -0.12 -0.08 -0.09 0.00 11 1 0.12 -0.08 0.05 0.02 -0.02 0.09 -0.25 -0.08 0.36 12 1 -0.12 -0.08 -0.05 0.05 0.02 0.10 -0.25 0.06 0.37 13 6 0.02 0.01 0.08 -0.02 0.01 0.01 -0.05 0.06 0.05 14 1 -0.05 0.15 0.01 -0.05 0.20 0.17 -0.08 0.29 0.29 15 1 -0.10 0.08 0.18 0.03 -0.27 -0.17 0.02 -0.20 -0.13 16 6 -0.02 0.01 -0.08 -0.02 -0.01 0.01 -0.04 -0.06 0.04 17 1 0.05 0.15 -0.02 -0.05 -0.21 0.15 -0.06 -0.30 0.27 18 1 0.10 0.07 -0.18 0.01 0.28 -0.14 0.02 0.21 -0.12 19 8 -0.11 0.04 0.10 0.07 0.17 -0.05 -0.02 -0.03 0.01 20 8 0.12 0.03 -0.10 0.06 -0.17 -0.04 -0.02 0.03 0.01 21 6 0.01 -0.17 -0.01 0.12 0.01 -0.09 -0.01 0.00 0.01 22 1 0.01 0.20 0.00 0.18 -0.01 -0.08 -0.04 0.00 0.01 23 1 0.01 0.30 0.00 0.12 -0.01 -0.16 -0.02 0.00 0.04 34 35 36 A A A Frequencies -- 1142.5960 1144.2186 1168.6630 Red. masses -- 1.3224 1.1117 2.3281 Frc consts -- 1.0172 0.8576 1.8734 IR Inten -- 6.8229 1.1893 133.2063 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 2 6 -0.05 0.04 -0.05 0.01 0.00 0.01 0.01 -0.01 -0.01 3 6 -0.04 -0.04 -0.05 -0.02 0.00 -0.02 0.01 0.01 -0.01 4 6 0.04 -0.04 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 5 1 0.04 -0.05 -0.08 0.01 -0.02 -0.01 0.08 -0.18 -0.05 6 1 0.03 0.05 -0.07 0.00 -0.02 0.00 0.08 0.19 -0.05 7 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.01 0.07 8 1 0.10 -0.03 0.03 0.01 -0.02 -0.02 -0.46 0.34 0.23 9 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 0.07 10 1 0.09 0.04 0.02 0.01 -0.01 0.02 -0.47 -0.39 0.23 11 1 -0.08 -0.07 0.30 0.04 -0.01 -0.05 -0.02 0.01 0.01 12 1 -0.07 0.05 0.30 -0.05 0.00 0.10 -0.02 -0.02 0.00 13 6 0.03 0.03 0.04 -0.06 0.00 -0.01 -0.01 0.03 0.01 14 1 0.07 -0.25 -0.19 0.08 -0.43 -0.16 0.00 0.02 0.01 15 1 -0.11 0.30 0.28 -0.04 0.53 0.23 0.00 -0.02 -0.02 16 6 0.02 -0.03 0.04 0.06 0.00 0.02 0.00 -0.03 0.01 17 1 0.07 0.34 -0.21 -0.06 -0.39 0.12 0.00 -0.02 0.01 18 1 -0.11 -0.42 0.31 0.00 0.47 -0.15 0.00 0.02 -0.02 19 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.13 -0.04 -0.11 20 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.12 0.04 -0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.09 22 1 0.03 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 23 1 0.01 0.00 -0.03 0.00 0.01 0.00 -0.03 0.00 -0.06 37 38 39 A A A Frequencies -- 1172.4825 1191.1482 1195.9057 Red. masses -- 1.2307 1.3188 1.0272 Frc consts -- 0.9968 1.1025 0.8656 IR Inten -- 16.9743 1.2941 0.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.01 0.01 3 6 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 4 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 -0.25 0.61 0.20 -0.02 0.03 0.01 0.13 -0.32 -0.12 6 1 -0.23 -0.62 0.18 0.01 0.03 -0.01 -0.12 -0.33 0.11 7 6 -0.01 0.00 0.01 0.05 -0.05 -0.04 0.00 0.00 0.00 8 1 -0.07 0.05 0.04 -0.38 0.38 0.23 -0.05 0.03 0.01 9 6 -0.01 0.00 0.01 -0.05 -0.06 0.04 0.00 0.00 0.00 10 1 -0.07 -0.06 0.04 0.36 0.39 -0.21 0.04 0.03 -0.01 11 1 0.03 -0.03 0.00 -0.02 0.00 0.05 0.30 0.02 -0.47 12 1 0.04 0.03 0.00 0.02 0.00 -0.05 -0.30 -0.02 0.49 13 6 0.01 -0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.01 -0.04 -0.04 0.01 -0.03 0.00 -0.04 0.16 0.05 15 1 -0.01 0.01 0.03 -0.02 0.00 0.01 0.00 0.04 0.03 16 6 0.01 0.07 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 17 1 0.00 0.05 -0.04 -0.01 -0.04 0.00 0.04 0.19 -0.06 18 1 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 0.07 -0.04 19 8 0.02 0.00 -0.02 -0.03 0.05 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 0.03 0.05 -0.03 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 -0.38 -0.01 0.00 -0.02 0.00 23 1 0.00 0.00 -0.01 0.00 -0.38 -0.01 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1207.4401 1271.8872 1283.1107 Red. masses -- 1.0618 1.1155 1.1432 Frc consts -- 0.9121 1.0633 1.1089 IR Inten -- 8.1311 16.6059 8.8705 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 6 1 -0.01 -0.05 0.00 0.00 0.00 0.00 0.02 0.04 -0.02 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 1 0.04 0.00 0.02 -0.01 0.00 0.00 -0.02 0.01 0.02 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.04 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 0.02 11 1 0.16 -0.01 -0.26 0.02 0.00 -0.04 -0.02 0.00 0.06 12 1 0.13 0.02 -0.23 -0.02 -0.01 0.04 -0.02 -0.01 0.06 13 6 0.00 0.03 0.00 0.02 0.04 -0.06 -0.01 -0.05 0.02 14 1 -0.05 0.36 0.31 0.23 -0.20 0.42 -0.16 0.21 -0.22 15 1 -0.14 0.33 0.26 -0.39 -0.19 0.21 0.23 0.20 -0.09 16 6 0.00 -0.03 0.00 -0.02 0.03 0.06 -0.01 0.05 0.02 17 1 -0.04 -0.35 0.28 -0.22 -0.18 -0.42 -0.17 -0.22 -0.24 18 1 -0.12 -0.35 0.25 0.38 -0.15 -0.23 0.25 -0.20 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 -0.04 22 1 -0.02 0.00 0.00 0.00 0.07 0.00 -0.50 -0.01 0.02 23 1 -0.01 0.00 0.02 0.00 0.07 0.00 -0.14 -0.02 0.48 43 44 45 A A A Frequencies -- 1287.5986 1291.1131 1301.4927 Red. masses -- 1.1194 2.2171 1.5832 Frc consts -- 1.0935 2.1775 1.5800 IR Inten -- 16.9864 20.9806 7.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.01 0.06 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.01 -0.06 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.02 0.03 0.02 -0.11 0.21 0.08 0.00 0.01 0.00 6 1 -0.02 -0.03 0.02 -0.10 -0.22 0.07 0.00 0.01 0.00 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 8 1 -0.02 0.01 0.01 0.01 0.00 0.01 -0.13 0.15 0.10 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 -0.02 -0.01 0.01 0.01 0.00 0.01 0.12 0.16 -0.09 11 1 0.02 0.00 -0.05 0.18 -0.02 -0.39 0.00 0.00 0.00 12 1 0.02 0.00 -0.05 0.17 0.04 -0.38 0.01 0.00 0.00 13 6 0.01 0.05 -0.02 -0.03 0.19 0.11 0.00 0.00 0.01 14 1 0.17 -0.24 0.21 -0.05 -0.08 -0.33 -0.02 0.02 -0.06 15 1 -0.23 -0.20 0.09 0.20 -0.01 -0.18 0.04 0.02 -0.02 16 6 0.01 -0.05 -0.02 -0.02 -0.20 0.10 0.00 0.00 -0.01 17 1 0.17 0.24 0.22 -0.06 0.09 -0.33 0.03 0.02 0.06 18 1 -0.24 0.20 0.11 0.21 0.04 -0.20 -0.04 0.02 0.02 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 -0.03 20 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.04 0.03 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.00 -0.14 0.00 22 1 -0.50 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.64 0.02 23 1 -0.14 -0.02 0.48 0.00 0.00 0.01 -0.01 0.66 0.02 46 47 48 A A A Frequencies -- 1307.2186 1348.6895 1407.1093 Red. masses -- 1.3114 1.8541 3.2416 Frc consts -- 1.3203 1.9871 3.7816 IR Inten -- 0.0183 19.4490 4.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.01 0.01 0.27 -0.02 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.06 -0.09 -0.04 0.10 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.06 -0.09 0.04 0.11 4 6 0.03 0.06 -0.02 0.01 0.03 -0.01 0.02 -0.27 -0.03 5 1 0.20 -0.42 -0.15 0.10 -0.21 -0.07 0.21 -0.21 -0.16 6 1 -0.18 -0.43 0.14 -0.10 -0.21 0.06 0.21 0.23 -0.16 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.08 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.01 10 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 0.02 -0.01 11 1 -0.22 -0.01 0.34 -0.02 -0.03 -0.02 0.32 -0.01 -0.39 12 1 0.22 0.01 -0.35 0.02 -0.03 0.01 0.32 0.04 -0.38 13 6 -0.01 -0.04 0.00 -0.05 0.11 0.13 0.02 0.00 -0.03 14 1 -0.04 0.16 0.14 0.11 -0.42 -0.18 0.02 -0.08 -0.09 15 1 -0.04 0.16 0.11 0.02 -0.38 -0.19 0.01 -0.03 -0.02 16 6 0.01 -0.04 0.00 0.04 0.11 -0.12 0.02 0.00 -0.03 17 1 0.03 0.16 -0.14 -0.09 -0.43 0.16 0.02 0.09 -0.09 18 1 0.04 0.16 -0.11 -0.01 -0.39 0.18 0.01 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1501.4765 1612.4615 1670.9560 Red. masses -- 6.2491 8.3643 8.5500 Frc consts -- 8.3005 12.8132 14.0653 IR Inten -- 25.1674 7.7424 6.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.11 -0.19 0.25 0.17 -0.25 0.18 0.24 2 6 -0.09 0.09 0.21 0.20 -0.14 -0.24 0.24 -0.14 -0.28 3 6 -0.08 -0.09 0.19 0.17 0.14 -0.21 -0.26 -0.18 0.30 4 6 0.10 0.06 -0.10 -0.16 -0.25 0.14 0.26 0.22 -0.25 5 1 0.08 -0.08 -0.14 -0.07 0.04 0.14 0.04 -0.29 0.02 6 1 0.08 0.10 -0.14 -0.07 -0.08 0.14 -0.02 -0.29 -0.04 7 6 -0.08 0.38 0.00 0.01 0.33 0.02 0.01 0.00 0.00 8 1 0.33 0.16 -0.07 0.16 0.12 -0.18 0.01 -0.01 -0.01 9 6 -0.07 -0.39 -0.02 0.01 -0.33 0.00 -0.01 0.01 0.00 10 1 0.32 -0.14 -0.09 0.16 -0.11 -0.19 -0.01 0.00 0.02 11 1 -0.03 -0.06 -0.14 0.01 0.12 0.00 0.02 -0.18 -0.09 12 1 -0.04 0.07 -0.15 0.01 -0.13 0.00 -0.01 -0.17 0.08 13 6 0.00 0.01 -0.04 -0.01 -0.01 0.03 0.03 0.01 -0.05 14 1 0.00 -0.10 -0.11 0.01 0.11 0.12 -0.02 -0.09 -0.15 15 1 0.07 -0.13 -0.12 -0.05 0.09 0.08 0.05 -0.05 -0.05 16 6 0.00 -0.01 -0.04 -0.01 0.01 0.03 -0.02 0.00 0.05 17 1 0.00 0.11 -0.12 0.02 -0.12 0.13 0.03 -0.08 0.13 18 1 0.06 0.14 -0.12 -0.05 -0.10 0.08 -0.04 -0.05 0.04 19 8 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 22 1 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.6993 2656.9542 2671.9956 Red. masses -- 1.0785 1.0956 1.0894 Frc consts -- 4.4611 4.5571 4.5828 IR Inten -- 0.2824 27.0376 81.4615 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 14 1 0.44 0.19 -0.14 0.02 0.01 -0.01 0.42 0.19 -0.14 15 1 0.30 -0.18 0.38 0.01 0.00 0.01 0.29 -0.18 0.37 16 6 0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 17 1 -0.42 0.16 0.15 0.02 -0.01 -0.01 0.43 -0.17 -0.16 18 1 -0.30 -0.17 -0.37 0.00 0.00 0.01 0.30 0.17 0.38 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 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.03 0.02 -0.72 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.66 0.00 -0.20 0.04 0.00 0.01 55 56 57 A A A Frequencies -- 2697.0741 2731.7909 2733.2485 Red. masses -- 1.0401 1.0529 1.0462 Frc consts -- 4.4579 4.6296 4.6051 IR Inten -- 28.4521 8.9474 39.6516 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 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 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 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.01 -0.09 -0.01 12 1 0.00 0.00 0.00 0.02 -0.12 0.01 -0.03 0.18 -0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.01 -0.01 0.03 14 1 0.01 0.00 0.00 0.51 0.20 -0.13 0.39 0.15 -0.10 15 1 0.01 -0.01 0.02 -0.34 0.18 -0.39 -0.27 0.14 -0.30 16 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.04 17 1 0.00 0.00 0.00 -0.39 0.14 0.11 0.51 -0.18 -0.14 18 1 0.02 0.01 0.02 0.26 0.13 0.29 -0.34 -0.16 -0.38 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 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.07 -0.02 0.69 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2738.1228 2742.4044 2751.8862 Red. masses -- 1.0697 1.0703 1.0759 Frc consts -- 4.7251 4.7426 4.8006 IR Inten -- 55.3906 37.1881 185.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.09 -0.09 0.12 0.06 0.06 -0.08 -0.05 -0.04 0.06 6 1 0.07 -0.06 -0.10 0.11 -0.09 -0.14 0.02 -0.01 -0.02 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.04 8 1 -0.05 -0.12 0.11 0.03 0.06 -0.05 0.25 0.57 -0.51 9 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 -0.03 -0.02 10 1 0.04 -0.08 -0.08 0.04 -0.07 -0.07 -0.19 0.37 0.35 11 1 0.08 0.53 0.06 0.12 0.75 0.08 0.02 0.11 0.01 12 1 -0.14 0.74 -0.04 0.10 -0.54 0.03 -0.03 0.16 -0.01 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.06 0.02 -0.02 0.10 0.04 -0.03 0.01 0.00 0.00 15 1 -0.03 0.02 -0.03 -0.05 0.02 -0.06 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.13 0.05 0.04 0.09 -0.03 -0.03 -0.01 0.00 0.00 18 1 0.08 0.04 0.08 -0.04 -0.02 -0.05 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 2758.9590 2760.1992 2770.9106 Red. masses -- 1.0848 1.0706 1.0784 Frc consts -- 4.8649 4.8057 4.8786 IR Inten -- 60.9889 63.8356 157.5574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 -0.01 0.01 0.01 0.03 -0.03 -0.04 0.03 -0.02 -0.04 5 1 0.11 0.10 -0.14 0.35 0.34 -0.46 -0.36 -0.34 0.46 6 1 0.13 -0.11 -0.16 -0.38 0.32 0.49 -0.34 0.29 0.44 7 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 8 1 -0.16 -0.37 0.33 0.00 0.01 -0.01 -0.06 -0.13 0.12 9 6 0.02 -0.05 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 -0.27 0.53 0.52 -0.01 0.02 0.02 -0.07 0.14 0.14 11 1 0.01 0.06 0.01 0.03 0.18 0.02 0.03 0.17 0.02 12 1 0.00 -0.03 0.00 -0.03 0.15 -0.01 0.03 -0.17 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.01 0.00 0.03 0.01 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.521471655.654361781.35471 X 0.99982 0.00000 -0.01911 Y -0.00012 0.99998 -0.00637 Z 0.01911 0.00637 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09122 0.05231 0.04862 Rotational constants (GHZ): 1.90068 1.09005 1.01313 1 imaginary frequencies ignored. Zero-point vibrational energy 470691.6 (Joules/Mol) 112.49800 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.12 232.32 262.32 278.98 307.34 (Kelvin) 326.03 333.22 506.24 662.78 744.18 802.92 812.56 998.72 1108.92 1121.61 1147.26 1183.71 1237.43 1270.14 1323.87 1366.06 1377.46 1410.19 1420.50 1435.87 1459.18 1477.31 1506.30 1513.85 1522.09 1572.43 1589.04 1643.94 1646.27 1681.44 1686.94 1713.79 1720.64 1737.23 1829.96 1846.11 1852.56 1857.62 1872.56 1880.79 1940.46 2024.51 2160.29 2319.97 2404.13 3812.32 3822.76 3844.40 3880.48 3930.43 3932.53 3939.54 3945.70 3959.35 3969.52 3971.31 3986.72 Zero-point correction= 0.179277 (Hartree/Particle) Thermal correction to Energy= 0.188703 Thermal correction to Enthalpy= 0.189647 Thermal correction to Gibbs Free Energy= 0.144882 Sum of electronic and zero-point Energies= 0.170941 Sum of electronic and thermal Energies= 0.180367 Sum of electronic and thermal Enthalpies= 0.181311 Sum of electronic and thermal Free Energies= 0.136546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.413 37.499 94.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.417 Vibrational 116.635 31.538 23.832 Vibration 1 0.598 1.970 4.225 Vibration 2 0.622 1.890 2.533 Vibration 3 0.630 1.864 2.305 Vibration 4 0.635 1.848 2.190 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.800 1.906 Vibration 7 0.653 1.793 1.866 Vibration 8 0.728 1.571 1.158 Vibration 9 0.818 1.337 0.764 Vibration 10 0.872 1.212 0.616 Vibration 11 0.914 1.122 0.528 Vibration 12 0.921 1.108 0.514 Q Log10(Q) Ln(Q) Total Bot 0.228694D-66 -66.640745 -153.445986 Total V=0 0.661852D+16 15.820761 36.428649 Vib (Bot) 0.517865D-80 -80.285783 -184.864848 Vib (Bot) 1 0.305651D+01 0.485226 1.117275 Vib (Bot) 2 0.125148D+01 0.097423 0.224324 Vib (Bot) 3 0.110075D+01 0.041690 0.095995 Vib (Bot) 4 0.103070D+01 0.013133 0.030240 Vib (Bot) 5 0.928458D+00 -0.032238 -0.074230 Vib (Bot) 6 0.870452D+00 -0.060255 -0.138743 Vib (Bot) 7 0.849818D+00 -0.070674 -0.162733 Vib (Bot) 8 0.523735D+00 -0.280889 -0.646770 Vib (Bot) 9 0.369026D+00 -0.432943 -0.996887 Vib (Bot) 10 0.312865D+00 -0.504643 -1.161984 Vib (Bot) 11 0.279032D+00 -0.554346 -1.276429 Vib (Bot) 12 0.273925D+00 -0.562369 -1.294902 Vib (V=0) 0.149873D+03 2.175723 5.009787 Vib (V=0) 1 0.359714D+01 0.555957 1.280139 Vib (V=0) 2 0.184766D+01 0.266623 0.613921 Vib (V=0) 3 0.170899D+01 0.232740 0.535903 Vib (V=0) 4 0.164558D+01 0.216318 0.498091 Vib (V=0) 5 0.155453D+01 0.191599 0.441174 Vib (V=0) 6 0.150384D+01 0.177200 0.408019 Vib (V=0) 7 0.148600D+01 0.172018 0.396086 Vib (V=0) 8 0.122408D+01 0.087811 0.202193 Vib (V=0) 9 0.112143D+01 0.049774 0.114608 Vib (V=0) 10 0.108982D+01 0.037354 0.086010 Vib (V=0) 11 0.107259D+01 0.030434 0.070076 Vib (V=0) 12 0.107012D+01 0.029432 0.067769 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.599044D+06 5.777459 13.303091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111450 -0.000097970 -0.000091858 2 6 0.016582384 0.006067708 0.011361531 3 6 0.015155366 -0.006278188 0.010217650 4 6 0.000063798 0.000043257 -0.000047206 5 1 0.000009164 -0.000003118 -0.000042535 6 1 0.000010821 0.000002321 -0.000028363 7 6 -0.016785342 -0.006005514 -0.011263949 8 1 -0.000006076 -0.000023500 -0.000000484 9 6 -0.015252307 0.006260236 -0.010162905 10 1 0.000022910 0.000006955 0.000020466 11 1 0.000008297 -0.000033644 0.000017471 12 1 -0.000024949 0.000038884 0.000010961 13 6 -0.000014494 -0.000002265 -0.000017011 14 1 0.000019858 -0.000005691 0.000001923 15 1 -0.000008040 -0.000014029 0.000012721 16 6 0.000012845 0.000013181 0.000006269 17 1 0.000020122 0.000006419 0.000004117 18 1 -0.000010084 0.000009766 0.000005564 19 8 0.000032911 0.000027003 -0.000010544 20 8 0.000078884 0.000000191 -0.000000680 21 6 -0.000090611 -0.000014002 0.000014941 22 1 0.000036466 0.000002749 0.000022853 23 1 0.000026627 -0.000000750 -0.000030930 ------------------------------------------------------------------- Cartesian Forces: Max 0.016785342 RMS 0.004866696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020354525 RMS 0.002255197 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 --- 0.00257 0.00320 0.00481 0.01016 0.01040 Eigenvalues --- 0.01117 0.01690 0.01814 0.01898 0.01952 Eigenvalues --- 0.02330 0.02394 0.02729 0.02963 0.03062 Eigenvalues --- 0.03208 0.03332 0.03602 0.03898 0.04197 Eigenvalues --- 0.04779 0.04822 0.05677 0.06678 0.06694 Eigenvalues --- 0.06996 0.07176 0.07782 0.08384 0.08548 Eigenvalues --- 0.08898 0.09702 0.10135 0.10257 0.10489 Eigenvalues --- 0.11416 0.14302 0.20691 0.23759 0.24229 Eigenvalues --- 0.24586 0.25048 0.25121 0.25152 0.26397 Eigenvalues --- 0.26448 0.26784 0.26865 0.26997 0.27651 Eigenvalues --- 0.28384 0.31129 0.32257 0.32854 0.34739 Eigenvalues --- 0.36638 0.37471 0.42012 0.53788 0.54139 Eigenvalues --- 0.613281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 73.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095517 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 0.00053 0.00000 0.00035 0.00035 2.58943 R2 2.70353 0.00073 0.00000 -0.00008 -0.00008 2.70344 R3 2.05069 0.00003 0.00000 0.00008 0.00008 2.05078 R4 4.12565 0.02035 0.00000 0.00000 0.00000 4.12565 R5 2.06131 0.00004 0.00000 0.00013 0.00013 2.06144 R6 2.84767 0.00026 0.00000 -0.00010 -0.00010 2.84757 R7 2.58593 0.00049 0.00000 0.00019 0.00019 2.58612 R8 4.21582 0.01913 0.00000 0.00000 0.00000 4.21582 R9 2.06008 0.00003 0.00000 0.00012 0.00012 2.06020 R10 2.84500 0.00030 0.00000 -0.00006 -0.00006 2.84494 R11 2.05145 0.00002 0.00000 0.00007 0.00007 2.05152 R12 2.02643 -0.00002 0.00000 -0.00008 -0.00008 2.02635 R13 2.60374 -0.00139 0.00000 0.00005 0.00005 2.60379 R14 2.67188 -0.00003 0.00000 -0.00020 -0.00020 2.67168 R15 2.02389 -0.00001 0.00000 -0.00005 -0.00005 2.02384 R16 2.66662 0.00001 0.00000 -0.00006 -0.00006 2.66656 R17 2.09567 -0.00002 0.00000 -0.00001 -0.00001 2.09565 R18 2.09911 0.00001 0.00000 0.00003 0.00003 2.09914 R19 2.91057 0.00073 0.00000 -0.00002 -0.00002 2.91056 R20 2.09495 -0.00001 0.00000 -0.00006 -0.00006 2.09490 R21 2.09923 0.00000 0.00000 0.00001 0.00001 2.09923 R22 2.74788 -0.00006 0.00000 0.00005 0.00005 2.74793 R23 2.74610 -0.00005 0.00000 0.00016 0.00016 2.74626 R24 2.07355 0.00003 0.00000 0.00007 0.00007 2.07362 R25 2.07536 -0.00001 0.00000 -0.00008 -0.00008 2.07528 A1 2.06314 0.00031 0.00000 -0.00010 -0.00010 2.06303 A2 2.12792 -0.00013 0.00000 0.00010 0.00010 2.12802 A3 2.07613 -0.00011 0.00000 -0.00008 -0.00008 2.07606 A4 1.65723 0.00025 0.00000 -0.00074 -0.00074 1.65649 A5 2.11563 0.00027 0.00000 0.00016 0.00016 2.11579 A6 2.11562 -0.00057 0.00000 0.00002 0.00002 2.11565 A7 1.69683 -0.00055 0.00000 -0.00048 -0.00048 1.69635 A8 1.66580 0.00036 0.00000 0.00111 0.00111 1.66691 A9 1.99802 0.00027 0.00000 -0.00013 -0.00013 1.99789 A10 1.64037 0.00040 0.00000 -0.00009 -0.00009 1.64028 A11 2.11674 0.00027 0.00000 -0.00012 -0.00012 2.11662 A12 2.12218 -0.00062 0.00000 0.00018 0.00018 2.12235 A13 1.70781 -0.00075 0.00000 0.00063 0.00063 1.70844 A14 1.64419 0.00049 0.00000 -0.00019 -0.00019 1.64400 A15 1.99971 0.00029 0.00000 -0.00017 -0.00017 1.99954 A16 2.06590 0.00035 0.00000 -0.00005 -0.00005 2.06586 A17 2.07476 -0.00011 0.00000 -0.00007 -0.00007 2.07469 A18 2.12724 -0.00018 0.00000 0.00007 0.00007 2.12731 A19 1.44522 0.00063 0.00000 0.00107 0.00107 1.44629 A20 1.88642 -0.00116 0.00000 -0.00039 -0.00039 1.88603 A21 1.78444 0.00041 0.00000 -0.00136 -0.00136 1.78308 A22 2.34077 0.00000 0.00000 -0.00024 -0.00024 2.34053 A23 1.94142 -0.00014 0.00000 0.00032 0.00032 1.94174 A24 1.91255 0.00024 0.00000 0.00013 0.00013 1.91268 A25 1.87697 -0.00085 0.00000 0.00033 0.00033 1.87730 A26 1.41554 0.00044 0.00000 -0.00068 -0.00068 1.41486 A27 1.78254 0.00036 0.00000 0.00018 0.00018 1.78272 A28 2.35049 -0.00001 0.00000 0.00003 0.00003 2.35052 A29 1.91636 0.00016 0.00000 -0.00009 -0.00009 1.91627 A30 1.94678 -0.00009 0.00000 0.00016 0.00016 1.94695 A31 1.92026 -0.00015 0.00000 -0.00006 -0.00006 1.92020 A32 1.87739 -0.00007 0.00000 0.00013 0.00013 1.87752 A33 1.97620 0.00035 0.00000 -0.00003 -0.00003 1.97617 A34 1.84403 0.00005 0.00000 -0.00024 -0.00024 1.84379 A35 1.92954 0.00021 0.00000 0.00008 0.00008 1.92962 A36 1.91097 -0.00042 0.00000 0.00011 0.00011 1.91108 A37 1.97625 0.00032 0.00000 -0.00001 -0.00001 1.97624 A38 1.92155 -0.00010 0.00000 -0.00006 -0.00006 1.92149 A39 1.87553 -0.00011 0.00000 0.00007 0.00007 1.87560 A40 1.92984 0.00016 0.00000 0.00005 0.00005 1.92989 A41 1.91090 -0.00035 0.00000 0.00012 0.00012 1.91102 A42 1.84426 0.00004 0.00000 -0.00017 -0.00017 1.84409 A43 1.86809 -0.00008 0.00000 0.00008 0.00008 1.86816 A44 1.86852 -0.00011 0.00000 -0.00002 -0.00002 1.86850 A45 1.85903 -0.00019 0.00000 -0.00007 -0.00007 1.85896 A46 1.89667 -0.00008 0.00000 -0.00010 -0.00010 1.89657 A47 1.89020 0.00015 0.00000 -0.00016 -0.00016 1.89005 A48 1.89786 -0.00007 0.00000 -0.00028 -0.00028 1.89758 A49 1.89070 0.00013 0.00000 -0.00011 -0.00011 1.89060 A50 2.02274 0.00003 0.00000 0.00067 0.00067 2.02340 D1 -1.17792 -0.00077 0.00000 -0.00087 -0.00087 -1.17879 D2 -2.95012 -0.00033 0.00000 0.00014 0.00014 -2.94998 D3 0.55746 -0.00029 0.00000 -0.00002 -0.00002 0.55744 D4 1.77035 -0.00040 0.00000 -0.00135 -0.00135 1.76900 D5 -0.00184 0.00004 0.00000 -0.00034 -0.00034 -0.00219 D6 -2.77745 0.00008 0.00000 -0.00050 -0.00050 -2.77795 D7 -0.00664 0.00003 0.00000 0.00029 0.00029 -0.00634 D8 2.95161 0.00040 0.00000 0.00005 0.00005 2.95165 D9 -2.96077 -0.00033 0.00000 0.00074 0.00074 -2.96004 D10 -0.00253 0.00005 0.00000 0.00049 0.00049 -0.00204 D11 -1.32014 -0.00025 0.00000 0.00179 0.00179 -1.31835 D12 1.02169 -0.00020 0.00000 0.00183 0.00183 1.02353 D13 3.03875 -0.00020 0.00000 0.00119 0.00119 3.03995 D14 0.81558 -0.00002 0.00000 0.00171 0.00171 0.81730 D15 -3.12576 0.00003 0.00000 0.00176 0.00176 -3.12401 D16 -1.10870 0.00003 0.00000 0.00111 0.00112 -1.10759 D17 2.83267 0.00023 0.00000 0.00171 0.00171 2.83438 D18 -1.10868 0.00028 0.00000 0.00176 0.00176 -1.10692 D19 0.90838 0.00027 0.00000 0.00111 0.00111 0.90950 D20 -0.53812 0.00030 0.00000 -0.00058 -0.00058 -0.53870 D21 -2.70841 -0.00008 0.00000 -0.00059 -0.00059 -2.70900 D22 1.57434 -0.00002 0.00000 -0.00039 -0.00039 1.57395 D23 1.19250 0.00071 0.00000 -0.00076 -0.00076 1.19174 D24 -0.97779 0.00033 0.00000 -0.00077 -0.00077 -0.97855 D25 -2.97823 0.00039 0.00000 -0.00057 -0.00057 -2.97879 D26 2.94644 0.00032 0.00000 -0.00078 -0.00078 2.94566 D27 0.77615 -0.00006 0.00000 -0.00079 -0.00079 0.77536 D28 -1.22429 0.00000 0.00000 -0.00059 -0.00059 -1.22488 D29 1.16127 0.00099 0.00000 -0.00024 -0.00024 1.16103 D30 -1.79118 0.00058 0.00000 0.00003 0.00003 -1.79115 D31 2.93602 0.00041 0.00000 0.00043 0.00043 2.93645 D32 -0.01643 0.00001 0.00000 0.00070 0.00070 -0.01573 D33 -0.53903 0.00025 0.00000 0.00001 0.00001 -0.53902 D34 2.79171 -0.00015 0.00000 0.00028 0.00028 2.79199 D35 -1.01600 0.00022 0.00000 0.00129 0.00129 -1.01471 D36 1.32580 0.00026 0.00000 0.00115 0.00115 1.32695 D37 -3.03274 0.00021 0.00000 0.00118 0.00118 -3.03156 D38 3.13187 -0.00002 0.00000 0.00132 0.00132 3.13319 D39 -0.80952 0.00003 0.00000 0.00118 0.00118 -0.80834 D40 1.11512 -0.00002 0.00000 0.00121 0.00121 1.11633 D41 1.11537 -0.00029 0.00000 0.00143 0.00143 1.11681 D42 -2.82601 -0.00025 0.00000 0.00129 0.00129 -2.82472 D43 -0.90137 -0.00030 0.00000 0.00133 0.00133 -0.90005 D44 2.67667 0.00018 0.00000 -0.00054 -0.00054 2.67614 D45 -1.60599 0.00011 0.00000 -0.00078 -0.00078 -1.60677 D46 0.50781 -0.00025 0.00000 -0.00057 -0.00057 0.50724 D47 0.97849 -0.00051 0.00000 -0.00034 -0.00034 0.97815 D48 2.97901 -0.00058 0.00000 -0.00059 -0.00059 2.97843 D49 -1.19038 -0.00094 0.00000 -0.00037 -0.00037 -1.19075 D50 -0.77758 0.00004 0.00000 -0.00092 -0.00092 -0.77851 D51 1.22294 -0.00002 0.00000 -0.00117 -0.00117 1.22177 D52 -2.94645 -0.00038 0.00000 -0.00096 -0.00096 -2.94741 D53 -0.00260 0.00000 0.00000 -0.00172 -0.00172 -0.00431 D54 -1.65798 0.00022 0.00000 -0.00106 -0.00106 -1.65903 D55 1.92371 0.00007 0.00000 -0.00139 -0.00139 1.92232 D56 1.70169 -0.00026 0.00000 -0.00066 -0.00066 1.70103 D57 0.04631 -0.00004 0.00000 0.00000 0.00000 0.04631 D58 -2.65519 -0.00019 0.00000 -0.00033 -0.00033 -2.65552 D59 -1.93404 -0.00001 0.00000 0.00000 0.00000 -1.93404 D60 2.69376 0.00020 0.00000 0.00066 0.00066 2.69442 D61 -0.00774 0.00006 0.00000 0.00033 0.00033 -0.00741 D62 -1.98034 0.00082 0.00000 0.00024 0.00024 -1.98009 D63 2.78527 0.00000 0.00000 -0.00047 -0.00047 2.78480 D64 0.01763 -0.00020 0.00000 -0.00081 -0.00081 0.01682 D65 1.98247 -0.00061 0.00000 0.00071 0.00071 1.98318 D66 -0.00537 0.00011 0.00000 0.00029 0.00029 -0.00508 D67 -2.81521 -0.00001 0.00000 0.00006 0.00006 -2.81515 D68 0.01706 -0.00002 0.00000 0.00081 0.00081 0.01787 D69 2.18283 0.00021 0.00000 0.00076 0.00076 2.18359 D70 -2.07530 0.00015 0.00000 0.00065 0.00065 -2.07465 D71 -2.14674 -0.00025 0.00000 0.00085 0.00085 -2.14589 D72 0.01903 -0.00002 0.00000 0.00080 0.00080 0.01983 D73 2.04409 -0.00008 0.00000 0.00069 0.00069 2.04478 D74 2.11180 -0.00018 0.00000 0.00103 0.00103 2.11283 D75 -2.00562 0.00005 0.00000 0.00098 0.00098 -2.00464 D76 0.01944 -0.00001 0.00000 0.00087 0.00087 0.02031 D77 0.01586 -0.00023 0.00000 -0.00077 -0.00077 0.01509 D78 -2.02607 -0.00001 0.00000 -0.00035 -0.00035 -2.02642 D79 2.04620 -0.00010 0.00000 -0.00101 -0.00101 2.04519 D80 -0.02037 0.00026 0.00000 0.00096 0.00096 -0.01941 D81 2.02077 0.00004 0.00000 0.00066 0.00066 2.02143 D82 -2.05038 0.00012 0.00000 0.00124 0.00124 -2.04914 Item Value Threshold Converged? 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Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:24:34 2018.