Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 860. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- ex2 exo ts pm6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.07306 0.5918 -0.76095 C 1.98157 -0.84258 -0.64897 C 1.07966 -1.36902 0.22598 C -0.68461 -0.76151 -0.93947 C -0.66309 0.60025 -1.06467 C 1.27279 1.36312 0.01998 H 0.8515 -2.43633 0.23542 H 2.50171 -1.45208 -1.38071 H 2.65857 1.00751 -1.57577 H -0.35981 -1.58237 -1.54788 H -0.23663 1.30509 -1.74589 H 1.16487 2.43301 -0.15868 C 0.74395 0.89628 1.34728 H 1.40903 1.30673 2.13689 H -0.25356 1.34525 1.53494 C 0.67689 -0.63665 1.47947 H 1.36253 -0.9682 2.28882 H -0.33623 -0.9543 1.79803 O -1.68846 1.17503 -0.28776 O -1.74837 -1.14498 -0.08874 C -2.40358 0.07741 0.34588 H -2.29307 0.16898 1.43359 H -3.43399 0.07175 -0.03388 Add virtual bond connecting atoms C4 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C6 Dist= 4.43D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H11 and C6 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4416 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3584 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3624 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2944 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.5066 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3677 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0721 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.4151 calculate D2E/DX2 analytically ! ! R13 R(5,6) 2.3465 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.069 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.409 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.3238 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.5031 calculate D2E/DX2 analytically ! ! R19 R(7,10) 2.3188 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.111 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1099 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.5401 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1113 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1085 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4552 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4534 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8758 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.2502 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 122.1116 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.448 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.4283 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.2322 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 94.8168 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.4535 calculate D2E/DX2 analytically ! ! A9 A(2,3,10) 87.4063 calculate D2E/DX2 analytically ! ! A10 A(2,3,16) 121.5651 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 96.1408 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 95.2858 calculate D2E/DX2 analytically ! ! A13 A(7,3,16) 114.347 calculate D2E/DX2 analytically ! ! A14 A(10,3,16) 121.3808 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 108.1089 calculate D2E/DX2 analytically ! ! A16 A(3,4,20) 102.095 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 134.8786 calculate D2E/DX2 analytically ! ! A18 A(5,4,20) 109.6754 calculate D2E/DX2 analytically ! ! A19 A(10,4,20) 111.1877 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 107.1198 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 136.1469 calculate D2E/DX2 analytically ! ! A22 A(4,5,19) 110.1352 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 102.2912 calculate D2E/DX2 analytically ! ! A24 A(11,5,19) 111.8835 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 92.0455 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 86.0792 calculate D2E/DX2 analytically ! ! A27 A(1,6,12) 121.4273 calculate D2E/DX2 analytically ! ! A28 A(1,6,13) 122.5866 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 99.3033 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 90.9705 calculate D2E/DX2 analytically ! ! A31 A(11,6,12) 80.5411 calculate D2E/DX2 analytically ! ! A32 A(11,6,13) 115.7687 calculate D2E/DX2 analytically ! ! A33 A(12,6,13) 114.5022 calculate D2E/DX2 analytically ! ! A34 A(4,10,7) 90.2177 calculate D2E/DX2 analytically ! ! A35 A(6,13,14) 107.5921 calculate D2E/DX2 analytically ! ! A36 A(6,13,15) 109.8701 calculate D2E/DX2 analytically ! ! A37 A(6,13,16) 113.5943 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.5699 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 109.4379 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 110.4257 calculate D2E/DX2 analytically ! ! A41 A(3,16,13) 113.6277 calculate D2E/DX2 analytically ! ! A42 A(3,16,17) 107.2148 calculate D2E/DX2 analytically ! ! A43 A(3,16,18) 110.1291 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 109.4266 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 110.4684 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.61 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 106.8587 calculate D2E/DX2 analytically ! ! A48 A(4,20,21) 106.9024 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.4176 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.6167 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.3253 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.7383 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.3758 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.9613 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8826 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3223 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -169.3319 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.1077 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -65.9125 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -91.704 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,12) -168.1168 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 26.5489 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) 103.9066 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,11) 78.1151 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,12) 1.7023 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,13) -163.632 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 69.6277 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 169.8452 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,10) 96.133 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,16) -29.5952 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -99.3885 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) 0.8291 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,10) -72.8831 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,16) 161.3887 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -59.5454 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,20) -175.1626 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 178.0602 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,20) 62.443 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) 62.8231 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,20) -52.7941 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,13) 29.6551 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,17) -91.3824 calculate D2E/DX2 analytically ! ! D29 D(2,3,16,18) 154.1867 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,13) -69.3088 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,17) 169.6538 calculate D2E/DX2 analytically ! ! D32 D(4,3,16,18) 55.2228 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,13) -168.5028 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,17) 70.4597 calculate D2E/DX2 analytically ! ! D35 D(7,3,16,18) -43.9713 calculate D2E/DX2 analytically ! ! D36 D(10,3,16,13) -78.5559 calculate D2E/DX2 analytically ! ! D37 D(10,3,16,17) 160.4067 calculate D2E/DX2 analytically ! ! D38 D(10,3,16,18) 45.9757 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) 1.0488 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,11) 87.8757 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,19) -109.4497 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -94.5376 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) -7.7107 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,19) 154.9639 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,6) 111.6007 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,11) -161.5724 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,19) 1.1022 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,7) 126.9745 calculate D2E/DX2 analytically ! ! D49 D(7,4,10,3) -20.178 calculate D2E/DX2 analytically ! ! D50 D(20,4,10,7) -79.442 calculate D2E/DX2 analytically ! ! D51 D(3,4,20,21) 113.5925 calculate D2E/DX2 analytically ! ! D52 D(5,4,20,21) -0.8773 calculate D2E/DX2 analytically ! ! D53 D(10,4,20,21) -161.317 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) 57.4423 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,12) 179.756 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,13) -65.214 calculate D2E/DX2 analytically ! ! D57 D(19,5,6,1) 173.2757 calculate D2E/DX2 analytically ! ! D58 D(19,5,6,12) -64.4106 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,13) 50.6194 calculate D2E/DX2 analytically ! ! D60 D(4,5,19,21) -0.864 calculate D2E/DX2 analytically ! ! D61 D(6,5,19,21) -114.4903 calculate D2E/DX2 analytically ! ! D62 D(11,5,19,21) 166.2895 calculate D2E/DX2 analytically ! ! D63 D(1,6,13,14) 97.362 calculate D2E/DX2 analytically ! ! D64 D(1,6,13,15) -148.1818 calculate D2E/DX2 analytically ! ! D65 D(1,6,13,16) -23.9331 calculate D2E/DX2 analytically ! ! D66 D(5,6,13,14) -169.5887 calculate D2E/DX2 analytically ! ! D67 D(5,6,13,15) -55.1325 calculate D2E/DX2 analytically ! ! D68 D(5,6,13,16) 69.1162 calculate D2E/DX2 analytically ! ! D69 D(11,6,13,14) -160.0197 calculate D2E/DX2 analytically ! ! D70 D(11,6,13,15) -45.5635 calculate D2E/DX2 analytically ! ! D71 D(11,6,13,16) 78.6852 calculate D2E/DX2 analytically ! ! D72 D(12,6,13,14) -68.9038 calculate D2E/DX2 analytically ! ! D73 D(12,6,13,15) 45.5524 calculate D2E/DX2 analytically ! ! D74 D(12,6,13,16) 169.8011 calculate D2E/DX2 analytically ! ! D75 D(6,13,16,3) -3.2949 calculate D2E/DX2 analytically ! ! D76 D(6,13,16,17) 116.4949 calculate D2E/DX2 analytically ! ! D77 D(6,13,16,18) -127.6435 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,3) -123.552 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -3.7623 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 112.0994 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,3) 120.6527 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -119.5575 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -3.6958 calculate D2E/DX2 analytically ! ! D84 D(5,19,21,20) 0.3039 calculate D2E/DX2 analytically ! ! D85 D(5,19,21,22) 117.2177 calculate D2E/DX2 analytically ! ! D86 D(5,19,21,23) -116.0424 calculate D2E/DX2 analytically ! ! D87 D(4,20,21,19) 0.3319 calculate D2E/DX2 analytically ! ! D88 D(4,20,21,22) -116.5007 calculate D2E/DX2 analytically ! ! D89 D(4,20,21,23) 116.6444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073058 0.591796 -0.760954 2 6 0 1.981565 -0.842576 -0.648973 3 6 0 1.079662 -1.369020 0.225976 4 6 0 -0.684614 -0.761508 -0.939469 5 6 0 -0.663094 0.600249 -1.064670 6 6 0 1.272787 1.363120 0.019979 7 1 0 0.851495 -2.436329 0.235422 8 1 0 2.501713 -1.452080 -1.380710 9 1 0 2.658566 1.007506 -1.575768 10 1 0 -0.359807 -1.582372 -1.547879 11 1 0 -0.236631 1.305091 -1.745890 12 1 0 1.164872 2.433008 -0.158675 13 6 0 0.743946 0.896284 1.347275 14 1 0 1.409031 1.306730 2.136891 15 1 0 -0.253556 1.345245 1.534940 16 6 0 0.676885 -0.636649 1.479473 17 1 0 1.362531 -0.968201 2.288818 18 1 0 -0.336233 -0.954299 1.798033 19 8 0 -1.688463 1.175025 -0.287761 20 8 0 -1.748366 -1.144983 -0.088735 21 6 0 -2.403575 0.077410 0.345875 22 1 0 -2.293070 0.168980 1.433591 23 1 0 -3.433994 0.071748 -0.033875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441643 0.000000 3 C 2.409495 1.362391 0.000000 4 C 3.077020 2.683183 2.200001 0.000000 5 C 2.752970 3.041179 2.929332 1.367670 0.000000 6 C 1.358393 2.411422 2.746693 3.044011 2.346502 7 H 3.413872 2.144589 1.091466 2.558325 3.633872 8 H 2.178364 1.085121 2.147223 3.290025 3.785226 9 H 1.086074 2.177173 3.374477 3.835510 3.385337 10 H 3.356351 2.614833 2.294374 1.072138 2.255950 11 H 2.610278 3.276598 3.573759 2.263147 1.068987 12 H 2.139533 3.411280 3.822386 3.772952 2.742497 13 C 2.510753 2.922386 2.549827 3.165163 2.808002 14 H 3.057706 3.564877 3.304500 4.257341 3.878506 15 H 3.354392 3.814683 3.295162 3.278249 2.735089 16 C 2.911682 2.504971 1.506603 2.778588 3.130196 17 H 3.498507 3.004929 2.120374 3.828232 4.220080 18 H 3.839728 3.372315 2.155949 2.766307 3.273916 19 O 3.835767 4.203605 3.794550 2.276532 1.409020 20 O 4.251066 3.783874 2.854291 1.415051 2.275104 21 C 4.640033 4.589722 3.773523 2.304500 2.300494 22 H 4.904883 4.861360 3.898602 3.014026 3.013988 23 H 5.579132 5.526537 4.745148 3.012226 3.003288 6 7 8 9 10 6 C 0.000000 7 H 3.828801 0.000000 8 H 3.376024 2.510747 0.000000 9 H 2.143188 4.290211 2.472289 0.000000 10 H 3.714763 2.318762 2.869358 3.977288 0.000000 11 H 2.323791 4.371251 3.903060 2.915418 2.896864 12 H 1.090057 4.895300 4.286540 2.504262 4.514179 13 C 1.503105 3.514839 4.005803 3.496044 3.967861 14 H 2.122041 4.235200 4.602011 3.928703 5.005320 15 H 2.150616 4.148516 4.890557 4.274462 4.252764 16 C 2.546428 2.194766 3.489351 3.995598 3.336762 17 H 3.254342 2.575460 3.872636 4.529696 4.250164 18 H 3.334794 2.459444 4.290237 4.919353 3.404432 19 O 2.983133 4.446008 5.064957 4.536925 3.310055 20 O 3.928074 2.920947 4.452716 5.124990 2.061191 21 C 3.908311 4.114191 5.420543 5.493911 3.243173 22 H 4.017413 4.255765 5.791206 5.854747 3.961553 23 H 4.881017 4.972765 6.274443 6.353925 3.805121 11 12 13 14 15 11 H 0.000000 12 H 2.399095 0.000000 13 C 3.270524 2.192392 0.000000 14 H 4.217131 2.568606 1.110989 0.000000 15 H 3.281119 2.462417 1.109862 1.768622 0.000000 16 C 3.873994 3.513468 1.540083 2.178292 2.190137 17 H 4.899392 4.194939 2.178407 2.280473 2.920976 18 H 4.204064 4.189973 2.189664 2.876286 2.316022 19 O 2.061765 3.121010 2.944088 3.935829 2.325978 20 O 3.321802 4.614528 3.527111 4.575310 3.327463 21 C 3.252434 4.305488 3.402976 4.388044 2.764754 22 H 3.953326 4.429277 3.124082 3.936325 2.356584 23 H 3.830830 5.171140 4.476898 5.449064 3.768045 16 17 18 19 20 16 C 0.000000 17 H 1.111340 0.000000 18 H 1.108508 1.768294 0.000000 19 O 3.464123 4.532189 3.273085 0.000000 20 O 2.932494 3.919399 2.364397 2.329300 0.000000 21 C 3.359190 4.364846 2.728936 1.455211 1.453420 22 H 3.077625 3.922756 2.285560 2.083442 2.083429 23 H 4.437496 5.429830 3.742296 2.080518 2.079612 21 22 23 21 C 0.000000 22 H 1.097143 0.000000 23 H 1.098183 1.861348 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 -2.073058 -0.591796 -0.760954 2 6 0 -1.981565 0.842576 -0.648973 3 6 0 -1.079662 1.369020 0.225976 4 6 0 0.684614 0.761508 -0.939469 5 6 0 0.663094 -0.600249 -1.064670 6 6 0 -1.272787 -1.363120 0.019979 7 1 0 -0.851495 2.436329 0.235422 8 1 0 -2.501713 1.452080 -1.380710 9 1 0 -2.658566 -1.007506 -1.575768 10 1 0 0.359807 1.582372 -1.547879 11 1 0 0.236631 -1.305091 -1.745890 12 1 0 -1.164872 -2.433008 -0.158675 13 6 0 -0.743946 -0.896284 1.347275 14 1 0 -1.409031 -1.306730 2.136891 15 1 0 0.253556 -1.345245 1.534940 16 6 0 -0.676885 0.636649 1.479473 17 1 0 -1.362531 0.968201 2.288818 18 1 0 0.336233 0.954299 1.798033 19 8 0 1.688463 -1.175025 -0.287761 20 8 0 1.748366 1.144983 -0.088735 21 6 0 2.403575 -0.077410 0.345875 22 1 0 2.293070 -0.168980 1.433591 23 1 0 3.433994 -0.071748 -0.033875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8972225 1.0727185 0.9964655 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 382.0753217918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138357275673E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9996 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 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= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=2.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.87D-04 Max=8.04D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=2.01D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.49D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.17D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.33D-06 Max=1.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.42D-07 Max=3.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 31 RMS=5.56D-08 Max=6.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=9.67D-09 Max=7.55D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.17407 -1.08337 -1.06369 -0.97418 -0.95073 Alpha occ. eigenvalues -- -0.94760 -0.87620 -0.80748 -0.79042 -0.76213 Alpha occ. eigenvalues -- -0.65848 -0.64593 -0.62703 -0.59631 -0.57547 Alpha occ. eigenvalues -- -0.57133 -0.55820 -0.52873 -0.50896 -0.50246 Alpha occ. eigenvalues -- -0.48849 -0.48841 -0.47597 -0.46197 -0.43321 Alpha occ. eigenvalues -- -0.42666 -0.42210 -0.39665 -0.31635 -0.30413 Alpha virt. eigenvalues -- 0.01390 0.02583 0.05719 0.07713 0.08241 Alpha virt. eigenvalues -- 0.10638 0.14999 0.15316 0.15818 0.17095 Alpha virt. eigenvalues -- 0.17586 0.17664 0.18274 0.18395 0.19969 Alpha virt. eigenvalues -- 0.20586 0.20830 0.20993 0.21686 0.21743 Alpha virt. eigenvalues -- 0.22314 0.23031 0.23339 0.23781 0.23991 Alpha virt. eigenvalues -- 0.24148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191216 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.213323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.000720 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005708 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.102965 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868782 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857611 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.813146 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.810966 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868942 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.256118 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861784 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854250 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258595 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861190 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856532 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 6.414901 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.422905 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.794102 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.874979 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872008 Mulliken charges: 1 1 C -0.191216 2 C -0.213323 3 C -0.080162 4 C -0.000720 5 C -0.005708 6 C -0.102965 7 H 0.131218 8 H 0.142389 9 H 0.140906 10 H 0.186854 11 H 0.189034 12 H 0.131058 13 C -0.256118 14 H 0.138216 15 H 0.145750 16 C -0.258595 17 H 0.138810 18 H 0.143468 19 O -0.414901 20 O -0.422905 21 C 0.205898 22 H 0.125021 23 H 0.127992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050310 2 C -0.070934 3 C 0.051056 4 C 0.186134 5 C 0.183326 6 C 0.028092 13 C 0.027848 16 C 0.023683 19 O -0.414901 20 O -0.422905 21 C 0.458911 APT charges: 1 1 C -0.191216 2 C -0.213323 3 C -0.080162 4 C -0.000720 5 C -0.005708 6 C -0.102965 7 H 0.131218 8 H 0.142389 9 H 0.140906 10 H 0.186854 11 H 0.189034 12 H 0.131058 13 C -0.256118 14 H 0.138216 15 H 0.145750 16 C -0.258595 17 H 0.138810 18 H 0.143468 19 O -0.414901 20 O -0.422905 21 C 0.205898 22 H 0.125021 23 H 0.127992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050310 2 C -0.070934 3 C 0.051056 4 C 0.186134 5 C 0.183326 6 C 0.028092 13 C 0.027848 16 C 0.023683 19 O -0.414901 20 O -0.422905 21 C 0.458911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2136 Y= -0.0517 Z= 0.2994 Tot= 0.3715 N-N= 3.820753217918D+02 E-N=-6.878068453934D+02 KE=-3.753806060873D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.201 -2.162 80.757 20.000 1.653 46.777 Calling FoFJK, ICntrl= 100147 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 -0.000011723 -0.000005244 0.000001669 2 6 -0.000010191 0.000008216 0.000005988 3 6 0.022875723 -0.007862063 0.015102359 4 6 -0.022876687 0.007865036 -0.015116653 5 6 -0.018403080 -0.007213160 -0.010299546 6 6 0.018409772 0.007233603 0.010316917 7 1 -0.000000158 -0.000005108 0.000002534 8 1 0.000002785 0.000002227 0.000003060 9 1 -0.000004555 -0.000006184 0.000001580 10 1 0.000010252 -0.000001170 0.000007238 11 1 0.000005804 -0.000003038 -0.000007712 12 1 -0.000005871 -0.000000279 -0.000005611 13 6 -0.000014016 0.000003007 -0.000020732 14 1 0.000005823 0.000003078 0.000009204 15 1 0.000003483 -0.000003010 0.000004661 16 6 0.000010472 -0.000004307 -0.000012267 17 1 -0.000000690 -0.000003207 0.000000419 18 1 -0.000002189 -0.000000823 0.000002606 19 8 0.000002688 -0.000000414 -0.000001517 20 8 0.000001856 0.000003767 0.000017391 21 6 -0.000008349 -0.000018281 -0.000022907 22 1 0.000005559 -0.000001295 0.000013630 23 1 0.000003294 0.000008648 -0.000002311 ------------------------------------------------------------------- Cartesian Forces: Max 0.022876687 RMS 0.006163682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015962982 RMS 0.002172825 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00628 0.00188 0.00372 0.00494 0.00549 Eigenvalues --- 0.00800 0.00847 0.00988 0.01118 0.01333 Eigenvalues --- 0.01402 0.01737 0.01873 0.01909 0.02141 Eigenvalues --- 0.02552 0.02629 0.02762 0.03016 0.03203 Eigenvalues --- 0.04296 0.05220 0.05372 0.05536 0.05698 Eigenvalues --- 0.06245 0.06428 0.06744 0.06950 0.07404 Eigenvalues --- 0.07741 0.08538 0.08945 0.09212 0.10231 Eigenvalues --- 0.10257 0.10556 0.11500 0.13793 0.20195 Eigenvalues --- 0.22344 0.23585 0.23748 0.23981 0.24544 Eigenvalues --- 0.25046 0.25076 0.25140 0.25578 0.26512 Eigenvalues --- 0.26994 0.27642 0.28268 0.30790 0.32059 Eigenvalues --- 0.32894 0.34849 0.36611 0.37663 0.42195 Eigenvalues --- 0.54322 0.56537 0.64492 Eigenvectors required to have negative eigenvalues: R6 R13 D42 D44 D46 1 0.45497 0.42552 0.23450 0.23268 -0.21812 D40 D48 D53 D16 A34 1 -0.20992 -0.17830 -0.16108 0.15731 0.15355 RFO step: Lambda0=1.954391022D-02 Lambda=-6.76113462D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.03651865 RMS(Int)= 0.00168112 Iteration 2 RMS(Cart)= 0.00168337 RMS(Int)= 0.00087944 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00087944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72431 0.00104 0.00000 -0.02060 -0.02017 2.70414 R2 2.56699 0.00055 0.00000 0.01842 0.01867 2.58566 R3 2.05238 -0.00001 0.00000 -0.00035 -0.00035 2.05203 R4 2.57455 0.00042 0.00000 0.02171 0.02186 2.59640 R5 2.05058 0.00000 0.00000 -0.00117 -0.00117 2.04941 R6 4.15740 0.01596 0.00000 -0.15417 -0.15446 4.00293 R7 2.06257 -0.00074 0.00000 -0.00163 -0.00200 2.06057 R8 4.33574 0.00665 0.00000 0.05263 0.05254 4.38827 R9 2.84707 0.00048 0.00000 0.00498 0.00518 2.85224 R10 2.58452 -0.00194 0.00000 0.01883 0.01873 2.60325 R11 2.02605 -0.00067 0.00000 0.00034 0.00095 2.02700 R12 2.67406 0.00026 0.00000 0.00764 0.00797 2.68203 R13 4.43425 0.01580 0.00000 -0.14266 -0.14314 4.29111 R14 2.02009 -0.00103 0.00000 -0.00119 -0.00067 2.01942 R15 2.66266 0.00018 0.00000 -0.00198 -0.00178 2.66088 R16 4.39133 0.00764 0.00000 0.06205 0.06190 4.45323 R17 2.05991 0.00000 0.00000 -0.00212 -0.00212 2.05779 R18 2.84046 0.00067 0.00000 0.00354 0.00372 2.84417 R19 4.38183 0.00393 0.00000 0.01966 0.01978 4.40160 R20 2.09947 0.00001 0.00000 -0.00036 -0.00036 2.09910 R21 2.09734 0.00000 0.00000 -0.00268 -0.00268 2.09466 R22 2.91034 0.00149 0.00000 0.00286 0.00334 2.91368 R23 2.10013 0.00000 0.00000 -0.00078 -0.00078 2.09935 R24 2.09478 0.00000 0.00000 -0.00235 -0.00235 2.09243 R25 2.74995 -0.00053 0.00000 -0.00101 -0.00170 2.74825 R26 2.74657 -0.00050 0.00000 -0.00479 -0.00539 2.74118 R27 2.07330 0.00001 0.00000 0.00085 0.00085 2.07415 R28 2.07526 0.00000 0.00000 -0.00021 -0.00021 2.07505 A1 2.07477 0.00056 0.00000 -0.00865 -0.01005 2.06473 A2 2.06386 -0.00026 0.00000 0.01132 0.01191 2.07577 A3 2.13125 -0.00031 0.00000 -0.00630 -0.00574 2.12551 A4 2.06731 0.00041 0.00000 -0.01164 -0.01312 2.05419 A5 2.06696 -0.00030 0.00000 0.01292 0.01353 2.08049 A6 2.13335 -0.00015 0.00000 -0.00538 -0.00478 2.12857 A7 1.65487 -0.00035 0.00000 0.04187 0.04231 1.69718 A8 2.11976 0.00045 0.00000 -0.00397 -0.00470 2.11507 A9 1.52553 0.00050 0.00000 0.04782 0.04957 1.57509 A10 2.12171 -0.00066 0.00000 -0.02949 -0.03321 2.08851 A11 1.67797 -0.00152 0.00000 -0.00503 -0.00579 1.67219 A12 1.66305 0.00055 0.00000 0.05288 0.05490 1.71795 A13 1.99573 0.00063 0.00000 0.00420 0.00366 1.99939 A14 2.11849 -0.00073 0.00000 0.05231 0.05169 2.17019 A15 1.88686 -0.00007 0.00000 0.01517 0.01451 1.90137 A16 1.78189 0.00156 0.00000 0.00053 0.00104 1.78294 A17 2.35408 0.00201 0.00000 -0.01699 -0.02181 2.33226 A18 1.91420 -0.00015 0.00000 -0.00940 -0.01017 1.90403 A19 1.94059 -0.00068 0.00000 -0.02558 -0.02957 1.91103 A20 1.86959 -0.00089 0.00000 -0.00894 -0.00957 1.86002 A21 2.37621 0.00120 0.00000 -0.01518 -0.01767 2.35854 A22 1.92222 0.00015 0.00000 -0.00066 -0.00074 1.92149 A23 1.78532 0.00195 0.00000 -0.00497 -0.00471 1.78061 A24 1.95274 -0.00058 0.00000 -0.00937 -0.01189 1.94085 A25 1.60650 -0.00007 0.00000 0.03937 0.03999 1.64649 A26 1.50237 0.00082 0.00000 0.03617 0.03736 1.53972 A27 2.11931 0.00036 0.00000 0.00077 0.00088 2.12019 A28 2.13954 -0.00101 0.00000 -0.02493 -0.02837 2.11117 A29 1.73317 -0.00055 0.00000 -0.03000 -0.03108 1.70209 A30 1.58774 0.00070 0.00000 0.05826 0.06025 1.64799 A31 1.40571 0.00023 0.00000 -0.03166 -0.03150 1.37421 A32 2.02054 -0.00078 0.00000 0.06473 0.06449 2.08503 A33 1.99844 0.00062 0.00000 0.00697 0.00729 2.00573 A34 1.57460 0.00441 0.00000 -0.09112 -0.09041 1.48418 A35 1.87784 0.00000 0.00000 -0.00030 -0.00004 1.87780 A36 1.91759 -0.00027 0.00000 0.00352 0.00402 1.92162 A37 1.98259 0.00045 0.00000 -0.00965 -0.01103 1.97157 A38 1.84254 0.00007 0.00000 0.00452 0.00430 1.84684 A39 1.91005 -0.00021 0.00000 -0.00437 -0.00429 1.90576 A40 1.92729 -0.00007 0.00000 0.00705 0.00777 1.93506 A41 1.98318 0.00022 0.00000 -0.01074 -0.01199 1.97119 A42 1.87125 -0.00020 0.00000 -0.00064 -0.00027 1.87098 A43 1.92212 0.00007 0.00000 0.00422 0.00455 1.92666 A44 1.90985 0.00019 0.00000 -0.00354 -0.00360 1.90625 A45 1.92804 -0.00032 0.00000 0.00647 0.00724 1.93528 A46 1.84324 0.00004 0.00000 0.00506 0.00486 1.84810 A47 1.86504 0.00023 0.00000 0.00388 0.00425 1.86928 A48 1.86580 0.00037 0.00000 0.00578 0.00643 1.87223 A49 1.85734 -0.00059 0.00000 0.00021 -0.00041 1.85693 A50 1.89572 -0.00014 0.00000 -0.00174 -0.00163 1.89409 A51 1.89063 0.00040 0.00000 0.00022 0.00040 1.89103 A52 1.89784 -0.00013 0.00000 0.00100 0.00107 1.89892 A53 1.89152 0.00040 0.00000 0.00131 0.00152 1.89304 A54 2.02391 0.00000 0.00000 -0.00092 -0.00093 2.02298 D1 0.01540 -0.00008 0.00000 0.00823 0.00819 0.02359 D2 2.97268 -0.00033 0.00000 -0.01642 -0.01642 2.95626 D3 -2.95540 -0.00003 0.00000 0.03194 0.03188 -2.92352 D4 0.00188 -0.00029 0.00000 0.00729 0.00727 0.00915 D5 -1.15039 -0.00071 0.00000 0.01667 0.01567 -1.13472 D6 -1.60054 0.00066 0.00000 0.01257 0.01328 -1.58725 D7 -2.93419 -0.00007 0.00000 0.02714 0.02693 -2.90726 D8 0.46337 0.00001 0.00000 0.10959 0.10882 0.57218 D9 1.81351 -0.00075 0.00000 -0.00622 -0.00694 1.80657 D10 1.36337 0.00062 0.00000 -0.01032 -0.00933 1.35403 D11 0.02971 -0.00011 0.00000 0.00426 0.00432 0.03403 D12 -2.85592 -0.00003 0.00000 0.08670 0.08620 -2.76971 D13 1.21523 0.00040 0.00000 -0.03456 -0.03365 1.18158 D14 2.96436 -0.00155 0.00000 -0.01466 -0.01454 2.94982 D15 1.67784 -0.00070 0.00000 -0.03069 -0.03137 1.64647 D16 -0.51653 0.00009 0.00000 -0.11857 -0.11758 -0.63411 D17 -1.73466 0.00068 0.00000 -0.01092 -0.01032 -1.74497 D18 0.01447 -0.00127 0.00000 0.00899 0.00880 0.02327 D19 -1.27205 -0.00042 0.00000 -0.00704 -0.00803 -1.28008 D20 2.81676 0.00037 0.00000 -0.09492 -0.09424 2.72252 D21 -1.03926 0.00009 0.00000 0.01061 0.00966 -1.02960 D22 -3.05716 -0.00043 0.00000 0.01495 0.01486 -3.04230 D23 3.10774 -0.00005 0.00000 0.00793 0.00749 3.11523 D24 1.08984 -0.00058 0.00000 0.01227 0.01269 1.10252 D25 1.09647 -0.00055 0.00000 -0.00417 -0.00473 1.09174 D26 -0.92143 -0.00107 0.00000 0.00017 0.00047 -0.92096 D27 0.51758 -0.00023 0.00000 0.10798 0.10701 0.62459 D28 -1.59492 -0.00047 0.00000 0.11958 0.11907 -1.47585 D29 2.69106 -0.00043 0.00000 0.11182 0.11116 2.80223 D30 -1.20967 -0.00003 0.00000 0.03015 0.03029 -1.17937 D31 2.96102 -0.00027 0.00000 0.04176 0.04236 3.00338 D32 0.96382 -0.00024 0.00000 0.03400 0.03445 0.99827 D33 -2.94093 0.00130 0.00000 0.01000 0.00954 -2.93138 D34 1.22975 0.00106 0.00000 0.02160 0.02161 1.25136 D35 -0.76744 0.00109 0.00000 0.01384 0.01370 -0.75374 D36 -1.37106 0.00023 0.00000 0.01941 0.01866 -1.35240 D37 2.79962 -0.00001 0.00000 0.03101 0.03072 2.83035 D38 0.80243 0.00002 0.00000 0.02325 0.02281 0.82524 D39 0.01831 0.00015 0.00000 -0.00517 -0.00501 0.01329 D40 1.53372 -0.00513 0.00000 0.12277 0.12236 1.65608 D41 -1.91026 -0.00174 0.00000 0.00544 0.00559 -1.90467 D42 -1.64999 0.00496 0.00000 -0.15894 -0.15848 -1.80848 D43 -0.13458 -0.00031 0.00000 -0.03100 -0.03111 -0.16568 D44 2.70463 0.00308 0.00000 -0.14833 -0.14788 2.55675 D45 1.94780 0.00185 0.00000 -0.00145 -0.00149 1.94630 D46 -2.81997 -0.00342 0.00000 0.12649 0.12588 -2.69409 D47 0.01924 -0.00003 0.00000 0.00916 0.00911 0.02834 D48 2.21612 -0.00430 0.00000 0.10792 0.10721 2.32334 D49 -0.35217 0.00070 0.00000 0.00917 0.00853 -0.34364 D50 -1.38652 -0.00105 0.00000 -0.04825 -0.04665 -1.43317 D51 1.98256 0.00103 0.00000 -0.01022 -0.01093 1.97163 D52 -0.01531 0.00041 0.00000 -0.02394 -0.02382 -0.03914 D53 -2.81551 -0.00265 0.00000 0.09258 0.09247 -2.72304 D54 1.00256 -0.00053 0.00000 -0.00228 -0.00152 1.00104 D55 3.13733 -0.00026 0.00000 0.00265 0.00283 3.14017 D56 -1.13820 0.00045 0.00000 0.01789 0.01767 -1.12053 D57 3.02423 0.00016 0.00000 -0.00874 -0.00809 3.01614 D58 -1.12418 0.00043 0.00000 -0.00381 -0.00374 -1.12791 D59 0.88347 0.00115 0.00000 0.01143 0.01110 0.89458 D60 -0.01508 -0.00037 0.00000 0.00932 0.00918 -0.00590 D61 -1.99823 -0.00038 0.00000 0.02221 0.02265 -1.97559 D62 2.90230 0.00244 0.00000 -0.07920 -0.07965 2.82265 D63 1.69929 0.00000 0.00000 -0.12100 -0.12058 1.57871 D64 -2.58626 -0.00005 0.00000 -0.11403 -0.11343 -2.69969 D65 -0.41771 -0.00002 0.00000 -0.10912 -0.10824 -0.52595 D66 -2.95988 0.00031 0.00000 -0.03815 -0.03853 -2.99841 D67 -0.96224 0.00026 0.00000 -0.03118 -0.03139 -0.99363 D68 1.20631 0.00029 0.00000 -0.02627 -0.02620 1.18011 D69 -2.79287 -0.00014 0.00000 -0.03877 -0.03892 -2.83179 D70 -0.79523 -0.00019 0.00000 -0.03180 -0.03178 -0.82702 D71 1.37332 -0.00016 0.00000 -0.02689 -0.02659 1.34673 D72 -1.20260 0.00009 0.00000 -0.04335 -0.04330 -1.24590 D73 0.79504 0.00004 0.00000 -0.03637 -0.03616 0.75888 D74 2.96359 0.00007 0.00000 -0.03146 -0.03096 2.93262 D75 -0.05751 0.00017 0.00000 0.00229 0.00216 -0.05534 D76 2.03322 0.00019 0.00000 -0.00807 -0.00842 2.02480 D77 -2.22780 0.00017 0.00000 -0.00031 -0.00049 -2.22829 D78 -2.15639 0.00002 0.00000 0.01219 0.01240 -2.14399 D79 -0.06566 0.00005 0.00000 0.00183 0.00182 -0.06384 D80 1.95650 0.00002 0.00000 0.00959 0.00975 1.96625 D81 2.10579 0.00009 0.00000 0.00524 0.00526 2.11105 D82 -2.08667 0.00012 0.00000 -0.00512 -0.00532 -2.09200 D83 -0.06450 0.00009 0.00000 0.00264 0.00261 -0.06190 D84 0.00530 0.00060 0.00000 -0.02349 -0.02334 -0.01803 D85 2.04583 0.00007 0.00000 -0.02308 -0.02311 2.02272 D86 -2.02532 0.00024 0.00000 -0.02523 -0.02509 -2.05041 D87 0.00579 -0.00062 0.00000 0.02890 0.02883 0.03462 D88 -2.03332 -0.00008 0.00000 0.03032 0.03041 -2.00291 D89 2.03583 -0.00026 0.00000 0.02992 0.02982 2.06565 Item Value Threshold Converged? Maximum Force 0.015963 0.000450 NO RMS Force 0.002173 0.000300 NO Maximum Displacement 0.168821 0.001800 NO RMS Displacement 0.036998 0.001200 NO Predicted change in Energy= 7.657963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075048 0.588634 -0.732964 2 6 0 1.992660 -0.835461 -0.619684 3 6 0 1.026854 -1.355445 0.207718 4 6 0 -0.653381 -0.764708 -0.938960 5 6 0 -0.641647 0.605988 -1.076021 6 6 0 1.210903 1.349269 0.006536 7 1 0 0.793999 -2.420692 0.204020 8 1 0 2.543157 -1.454666 -1.319456 9 1 0 2.681660 1.018448 -1.524438 10 1 0 -0.415732 -1.576517 -1.598539 11 1 0 -0.283538 1.290282 -1.814582 12 1 0 1.075536 2.411357 -0.192013 13 6 0 0.743782 0.893049 1.362597 14 1 0 1.455726 1.293751 2.115222 15 1 0 -0.237308 1.350364 1.601295 16 6 0 0.680283 -0.642058 1.491884 17 1 0 1.410619 -0.974904 2.259988 18 1 0 -0.313219 -0.966609 1.857474 19 8 0 -1.677016 1.177445 -0.311734 20 8 0 -1.734686 -1.138018 -0.098874 21 6 0 -2.383044 0.084107 0.337237 22 1 0 -2.256963 0.183364 1.423037 23 1 0 -3.418984 0.077192 -0.026829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430967 0.000000 3 C 2.400632 1.373957 0.000000 4 C 3.052588 2.666173 2.118262 0.000000 5 C 2.738324 3.037366 2.877343 1.377582 0.000000 6 C 1.368273 2.403402 2.718423 2.972947 2.270757 7 H 3.402215 2.151333 1.090406 2.478628 3.586137 8 H 2.176735 1.084502 2.154363 3.292215 3.801123 9 H 1.085887 2.174921 3.372553 3.826869 3.378693 10 H 3.411903 2.703271 2.322174 1.072640 2.255525 11 H 2.687961 3.335812 3.578645 2.264173 1.068631 12 H 2.148016 3.400860 3.788265 3.692489 2.643775 13 C 2.501262 2.911508 2.543541 3.161865 2.819340 14 H 2.998818 3.507357 3.292528 4.244245 3.880209 15 H 3.372830 3.831884 3.295689 3.331597 2.808132 16 C 2.899986 2.493683 1.509342 2.775375 3.146308 17 H 3.441493 2.941212 2.122239 3.812814 4.223739 18 H 3.851359 3.386826 2.160714 2.824273 3.344596 19 O 3.821271 4.196802 3.741160 2.283243 1.408079 20 O 4.230540 3.775697 2.787002 1.419270 2.278401 21 C 4.612425 4.572537 3.703579 2.311039 2.302635 22 H 4.855811 4.823900 3.824708 3.008213 3.005520 23 H 5.562785 5.519991 4.676851 3.031392 3.015631 6 7 8 9 10 6 C 0.000000 7 H 3.798080 0.000000 8 H 3.375679 2.512716 0.000000 9 H 2.148593 4.287017 2.485456 0.000000 10 H 3.712470 2.329227 2.974519 4.041432 0.000000 11 H 2.356546 4.359721 3.971158 2.991735 2.877965 12 H 1.088934 4.856419 4.286161 2.509022 4.483898 13 C 1.505071 3.510798 3.992860 3.479378 4.026358 14 H 2.123576 4.229381 4.531370 3.850433 5.053001 15 H 2.154198 4.151726 4.912226 4.289610 4.340208 16 C 2.540315 2.198878 3.469044 3.982586 3.409572 17 H 3.243410 2.587959 3.784869 4.462161 4.311117 18 H 3.333498 2.464589 4.299997 4.934276 3.510915 19 O 2.910480 4.395282 5.074778 4.527029 3.291051 20 O 3.856709 2.851534 4.459824 5.117293 2.044729 21 C 3.824455 4.047885 5.420325 5.476318 3.221059 22 H 3.923251 4.192312 5.765897 5.811624 3.951865 23 H 4.801577 4.903258 6.290040 6.351901 3.771545 11 12 13 14 15 11 H 0.000000 12 H 2.395125 0.000000 13 C 3.362685 2.198211 0.000000 14 H 4.297489 2.591702 1.110797 0.000000 15 H 3.416718 2.462766 1.108445 1.770223 0.000000 16 C 3.949128 3.509285 1.541851 2.176516 2.196290 17 H 4.960178 4.194205 2.176977 2.273717 2.925134 18 H 4.310271 4.188041 2.195560 2.881810 2.332327 19 O 2.052575 3.018843 2.957115 3.964557 2.400487 20 O 3.308493 4.528144 3.521922 4.581970 3.365228 21 C 3.239307 4.202139 3.388628 4.400071 2.793820 22 H 3.949918 4.321792 3.084117 3.936514 2.339374 23 H 3.807712 5.067181 4.463715 5.461794 3.794050 16 17 18 19 20 16 C 0.000000 17 H 1.110928 0.000000 18 H 1.107265 1.770228 0.000000 19 O 3.481449 4.558492 3.341013 0.000000 20 O 2.934035 3.934944 2.424303 2.325942 0.000000 21 C 3.353282 4.382962 2.774761 1.454314 1.450569 22 H 3.051799 3.936145 2.299851 2.081818 2.082075 23 H 4.430327 5.446237 3.779668 2.079947 2.078168 21 22 23 21 C 0.000000 22 H 1.097592 0.000000 23 H 1.098072 1.861095 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 -2.062639 -0.612542 -0.744873 2 6 0 -1.989372 0.813818 -0.656571 3 6 0 -1.035998 1.354196 0.172180 4 6 0 0.660509 0.752361 -0.944374 5 6 0 0.657870 -0.620637 -1.056619 6 6 0 -1.202881 -1.354722 0.018119 7 1 0 -0.808964 2.420510 0.151767 8 1 0 -2.535188 1.417100 -1.373703 9 1 0 -2.657756 -1.060070 -1.535256 10 1 0 0.425998 1.550722 -1.621263 11 1 0 0.312025 -1.320226 -1.786645 12 1 0 -1.059418 -2.419445 -0.159536 13 6 0 -0.753873 -0.871360 1.370891 14 1 0 -1.472202 -1.262410 2.122524 15 1 0 0.226907 -1.318681 1.629012 16 6 0 -0.700285 0.666175 1.472963 17 1 0 -1.441208 1.008716 2.226528 18 1 0 0.287158 1.002947 1.843876 19 8 0 1.687515 -1.172250 -0.270335 20 8 0 1.730032 1.146980 -0.098961 21 6 0 2.380036 -0.063333 0.366646 22 1 0 2.242042 -0.143621 1.452565 23 1 0 3.420033 -0.057115 0.014328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9027324 1.0847462 1.0102684 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 382.7705331320 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.008893 0.003113 -0.002711 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.670034969318E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.000049865 -0.004641428 -0.002715416 2 6 0.000374659 0.004615419 -0.003925628 3 6 0.014452303 -0.006659863 0.012636899 4 6 -0.016778826 0.000630317 -0.008103934 5 6 -0.010924434 -0.000242174 -0.006605072 6 6 0.011773442 0.006425910 0.009193821 7 1 -0.000002972 -0.000666893 0.000280733 8 1 0.000147255 0.000177564 -0.000056659 9 1 0.000155278 -0.000221963 0.000004079 10 1 0.002517361 -0.000209665 -0.000969367 11 1 0.001656973 0.000319036 -0.000446761 12 1 0.000027047 0.000125885 0.000129860 13 6 -0.001299256 -0.000555533 -0.000495892 14 1 -0.000242340 0.000369086 0.000070436 15 1 -0.000209074 -0.000499999 -0.000194552 16 6 -0.001426185 0.000871286 -0.000553072 17 1 -0.000309641 -0.000248430 0.000226386 18 1 -0.000179976 0.000396343 -0.000330729 19 8 -0.000003349 0.000384408 0.000308269 20 8 -0.000063885 -0.000378539 0.000791253 21 6 0.000402482 0.000028397 0.000836092 22 1 -0.000067173 -0.000001329 0.000023306 23 1 0.000050174 -0.000017835 -0.000104052 ------------------------------------------------------------------- Cartesian Forces: Max 0.016778826 RMS 0.004295396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008989886 RMS 0.001358093 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01656 0.00188 0.00373 0.00495 0.00549 Eigenvalues --- 0.00798 0.00847 0.01032 0.01229 0.01334 Eigenvalues --- 0.01408 0.01741 0.01871 0.01910 0.02139 Eigenvalues --- 0.02553 0.02629 0.02764 0.03016 0.03319 Eigenvalues --- 0.04283 0.05183 0.05356 0.05522 0.05697 Eigenvalues --- 0.06243 0.06426 0.06745 0.06954 0.07435 Eigenvalues --- 0.07724 0.08538 0.08943 0.09212 0.10219 Eigenvalues --- 0.10248 0.10542 0.11459 0.13772 0.20178 Eigenvalues --- 0.22289 0.23540 0.23738 0.23969 0.24521 Eigenvalues --- 0.25046 0.25076 0.25139 0.25570 0.26508 Eigenvalues --- 0.26990 0.27637 0.28264 0.30781 0.32045 Eigenvalues --- 0.32884 0.34833 0.36545 0.37619 0.42174 Eigenvalues --- 0.54311 0.56486 0.64322 Eigenvectors required to have negative eigenvalues: R6 R13 D42 D44 D46 1 0.46826 0.44252 0.23015 0.22906 -0.22196 D40 D48 D53 A34 D62 1 -0.21296 -0.17268 -0.16592 0.15654 0.15346 RFO step: Lambda0=8.638146931D-03 Lambda=-1.38788500D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.02955467 RMS(Int)= 0.00136267 Iteration 2 RMS(Cart)= 0.00106317 RMS(Int)= 0.00075043 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00075043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70414 -0.00177 0.00000 -0.03691 -0.03683 2.66730 R2 2.58566 0.00345 0.00000 0.02718 0.02715 2.61281 R3 2.05203 0.00000 0.00000 -0.00014 -0.00014 2.05189 R4 2.59640 0.00369 0.00000 0.03119 0.03128 2.62768 R5 2.04941 0.00001 0.00000 -0.00071 -0.00071 2.04870 R6 4.00293 0.00899 0.00000 -0.15707 -0.15811 3.84483 R7 2.06057 0.00014 0.00000 0.00098 0.00103 2.06160 R8 4.38827 0.00370 0.00000 0.03682 0.03659 4.42487 R9 2.85224 0.00050 0.00000 0.00457 0.00463 2.85687 R10 2.60325 0.00212 0.00000 0.03466 0.03520 2.63845 R11 2.02700 0.00024 0.00000 0.00461 0.00533 2.03233 R12 2.68203 0.00049 0.00000 0.00486 0.00517 2.68720 R13 4.29111 0.00870 0.00000 -0.17269 -0.17310 4.11801 R14 2.01942 0.00004 0.00000 0.00258 0.00336 2.02278 R15 2.66088 0.00025 0.00000 -0.00137 -0.00116 2.65972 R16 4.45323 0.00408 0.00000 0.04247 0.04263 4.49586 R17 2.05779 0.00010 0.00000 -0.00112 -0.00112 2.05667 R18 2.84417 0.00053 0.00000 0.00242 0.00247 2.84665 R19 4.40160 0.00249 0.00000 0.07220 0.07272 4.47433 R20 2.09910 0.00003 0.00000 -0.00011 -0.00011 2.09899 R21 2.09466 -0.00006 0.00000 -0.00178 -0.00178 2.09288 R22 2.91368 0.00063 0.00000 0.00021 0.00036 2.91403 R23 2.09935 0.00003 0.00000 -0.00068 -0.00068 2.09867 R24 2.09243 -0.00006 0.00000 -0.00125 -0.00125 2.09118 R25 2.74825 0.00050 0.00000 -0.00120 -0.00185 2.74641 R26 2.74118 0.00042 0.00000 -0.00365 -0.00424 2.73694 R27 2.07415 0.00002 0.00000 0.00061 0.00061 2.07476 R28 2.07505 -0.00001 0.00000 -0.00007 -0.00007 2.07498 A1 2.06473 0.00043 0.00000 -0.00770 -0.00820 2.05653 A2 2.07577 -0.00036 0.00000 0.01660 0.01684 2.09261 A3 2.12551 0.00001 0.00000 -0.00800 -0.00778 2.11773 A4 2.05419 0.00037 0.00000 -0.00752 -0.00793 2.04625 A5 2.08049 -0.00037 0.00000 0.01800 0.01815 2.09864 A6 2.12857 0.00009 0.00000 -0.00865 -0.00846 2.12011 A7 1.69718 -0.00037 0.00000 0.01432 0.01381 1.71098 A8 2.11507 0.00048 0.00000 -0.01042 -0.01111 2.10396 A9 1.57509 -0.00023 0.00000 0.01578 0.01683 1.59192 A10 2.08851 -0.00013 0.00000 -0.01736 -0.01838 2.07013 A11 1.67219 -0.00086 0.00000 0.02375 0.02339 1.69558 A12 1.71795 -0.00047 0.00000 0.03299 0.03421 1.75216 A13 1.99939 0.00038 0.00000 -0.00193 -0.00302 1.99637 A14 2.17019 -0.00081 0.00000 0.03203 0.03089 2.20108 A15 1.90137 -0.00040 0.00000 0.00794 0.00804 1.90941 A16 1.78294 0.00080 0.00000 0.00442 0.00443 1.78737 A17 2.33226 0.00084 0.00000 -0.04329 -0.04597 2.28629 A18 1.90403 -0.00015 0.00000 -0.00945 -0.01025 1.89378 A19 1.91103 0.00064 0.00000 -0.01010 -0.01462 1.89641 A20 1.86002 -0.00064 0.00000 -0.00196 -0.00253 1.85749 A21 2.35854 0.00042 0.00000 -0.02904 -0.03163 2.32691 A22 1.92149 -0.00018 0.00000 -0.00505 -0.00533 1.91615 A23 1.78061 0.00099 0.00000 -0.00427 -0.00430 1.77630 A24 1.94085 0.00054 0.00000 -0.00586 -0.00958 1.93126 A25 1.64649 -0.00014 0.00000 0.01420 0.01384 1.66032 A26 1.53972 0.00002 0.00000 0.00499 0.00606 1.54579 A27 2.12019 0.00028 0.00000 -0.00462 -0.00472 2.11547 A28 2.11117 -0.00028 0.00000 -0.01528 -0.01651 2.09466 A29 1.70209 -0.00030 0.00000 -0.00962 -0.01021 1.69188 A30 1.64799 -0.00033 0.00000 0.04716 0.04859 1.69658 A31 1.37421 0.00019 0.00000 -0.00777 -0.00736 1.36684 A32 2.08503 -0.00083 0.00000 0.05383 0.05260 2.13763 A33 2.00573 0.00024 0.00000 0.00326 0.00301 2.00874 A34 1.48418 0.00228 0.00000 -0.08741 -0.08713 1.39705 A35 1.87780 -0.00003 0.00000 0.00203 0.00212 1.87992 A36 1.92162 -0.00021 0.00000 0.00238 0.00257 1.92418 A37 1.97157 0.00051 0.00000 -0.00867 -0.00915 1.96241 A38 1.84684 0.00010 0.00000 0.00094 0.00086 1.84770 A39 1.90576 -0.00042 0.00000 -0.00088 -0.00072 1.90505 A40 1.93506 0.00002 0.00000 0.00471 0.00484 1.93990 A41 1.97119 0.00039 0.00000 -0.00903 -0.00952 1.96168 A42 1.87098 -0.00008 0.00000 0.00395 0.00410 1.87508 A43 1.92666 -0.00008 0.00000 0.00093 0.00107 1.92773 A44 1.90625 -0.00027 0.00000 -0.00127 -0.00112 1.90514 A45 1.93528 -0.00005 0.00000 0.00510 0.00525 1.94053 A46 1.84810 0.00007 0.00000 0.00087 0.00078 1.84888 A47 1.86928 -0.00003 0.00000 0.00547 0.00577 1.87505 A48 1.87223 -0.00011 0.00000 0.00578 0.00632 1.87855 A49 1.85693 0.00048 0.00000 0.00197 0.00129 1.85822 A50 1.89409 -0.00021 0.00000 0.00032 0.00055 1.89464 A51 1.89103 -0.00001 0.00000 -0.00206 -0.00199 1.88904 A52 1.89892 -0.00019 0.00000 0.00177 0.00197 1.90089 A53 1.89304 -0.00005 0.00000 -0.00101 -0.00092 1.89212 A54 2.02298 0.00003 0.00000 -0.00073 -0.00074 2.02223 D1 0.02359 -0.00014 0.00000 0.00450 0.00444 0.02803 D2 2.95626 0.00030 0.00000 0.01280 0.01268 2.96894 D3 -2.92352 -0.00060 0.00000 0.00044 0.00044 -2.92308 D4 0.00915 -0.00016 0.00000 0.00874 0.00869 0.01783 D5 -1.13472 -0.00068 0.00000 0.00080 -0.00008 -1.13479 D6 -1.58725 -0.00010 0.00000 -0.00107 0.00022 -1.58703 D7 -2.90726 -0.00029 0.00000 0.00409 0.00422 -2.90304 D8 0.57218 -0.00120 0.00000 0.06262 0.06244 0.63463 D9 1.80657 -0.00025 0.00000 0.00785 0.00686 1.81343 D10 1.35403 0.00033 0.00000 0.00598 0.00716 1.36119 D11 0.03403 0.00014 0.00000 0.01114 0.01115 0.04518 D12 -2.76971 -0.00076 0.00000 0.06967 0.06938 -2.70034 D13 1.18158 0.00059 0.00000 -0.01865 -0.01806 1.16352 D14 2.94982 -0.00056 0.00000 0.01633 0.01579 2.96561 D15 1.64647 0.00015 0.00000 -0.01836 -0.01951 1.62696 D16 -0.63411 0.00141 0.00000 -0.06179 -0.06160 -0.69572 D17 -1.74497 0.00019 0.00000 -0.03058 -0.02979 -1.77476 D18 0.02327 -0.00096 0.00000 0.00440 0.00405 0.02732 D19 -1.28008 -0.00024 0.00000 -0.03028 -0.03124 -1.31132 D20 2.72252 0.00101 0.00000 -0.07372 -0.07334 2.64918 D21 -1.02960 0.00019 0.00000 0.01051 0.00975 -1.01985 D22 -3.04230 0.00013 0.00000 0.01588 0.01596 -3.02635 D23 3.11523 -0.00005 0.00000 0.01321 0.01278 3.12801 D24 1.10252 -0.00010 0.00000 0.01858 0.01899 1.12151 D25 1.09174 -0.00016 0.00000 0.00400 0.00315 1.09490 D26 -0.92096 -0.00021 0.00000 0.00937 0.00936 -0.91160 D27 0.62459 -0.00137 0.00000 0.05010 0.04976 0.67434 D28 -1.47585 -0.00121 0.00000 0.05449 0.05416 -1.42169 D29 2.80223 -0.00121 0.00000 0.05079 0.05040 2.85262 D30 -1.17937 -0.00060 0.00000 0.01763 0.01800 -1.16138 D31 3.00338 -0.00045 0.00000 0.02203 0.02240 3.02578 D32 0.99827 -0.00044 0.00000 0.01833 0.01864 1.01690 D33 -2.93138 0.00051 0.00000 -0.02484 -0.02470 -2.95609 D34 1.25136 0.00067 0.00000 -0.02044 -0.02030 1.23107 D35 -0.75374 0.00067 0.00000 -0.02414 -0.02406 -0.77781 D36 -1.35240 -0.00015 0.00000 0.01405 0.01400 -1.33840 D37 2.83035 0.00001 0.00000 0.01845 0.01840 2.84875 D38 0.82524 0.00001 0.00000 0.01475 0.01464 0.83988 D39 0.01329 -0.00001 0.00000 -0.01115 -0.01113 0.00216 D40 1.65608 -0.00334 0.00000 0.12547 0.12440 1.78048 D41 -1.90467 -0.00076 0.00000 -0.00298 -0.00256 -1.90723 D42 -1.80848 0.00348 0.00000 -0.13588 -0.13485 -1.94333 D43 -0.16568 0.00015 0.00000 0.00074 0.00068 -0.16500 D44 2.55675 0.00273 0.00000 -0.12770 -0.12628 2.43046 D45 1.94630 0.00065 0.00000 -0.00671 -0.00710 1.93921 D46 -2.69409 -0.00268 0.00000 0.12990 0.12843 -2.56566 D47 0.02834 -0.00010 0.00000 0.00146 0.00147 0.02981 D48 2.32334 -0.00280 0.00000 0.08488 0.08252 2.40586 D49 -0.34364 0.00012 0.00000 0.00697 0.00651 -0.33714 D50 -1.43317 -0.00015 0.00000 -0.04455 -0.04431 -1.47749 D51 1.97163 0.00015 0.00000 -0.01851 -0.01880 1.95283 D52 -0.03914 0.00027 0.00000 -0.02585 -0.02589 -0.06503 D53 -2.72304 -0.00199 0.00000 0.08313 0.08414 -2.63890 D54 1.00104 -0.00014 0.00000 0.01231 0.01283 1.01386 D55 3.14017 0.00007 0.00000 0.00882 0.00898 -3.13404 D56 -1.12053 0.00021 0.00000 0.01939 0.01957 -1.10096 D57 3.01614 -0.00016 0.00000 0.00412 0.00414 3.02028 D58 -1.12791 0.00006 0.00000 0.00063 0.00029 -1.12762 D59 0.89458 0.00019 0.00000 0.01121 0.01088 0.90546 D60 -0.00590 -0.00011 0.00000 0.02326 0.02322 0.01732 D61 -1.97559 0.00020 0.00000 0.02951 0.03018 -1.94541 D62 2.82265 0.00183 0.00000 -0.07876 -0.07940 2.74325 D63 1.57871 0.00088 0.00000 -0.07234 -0.07216 1.50656 D64 -2.69969 0.00087 0.00000 -0.06888 -0.06863 -2.76832 D65 -0.52595 0.00111 0.00000 -0.06726 -0.06706 -0.59301 D66 -2.99841 0.00047 0.00000 -0.02902 -0.02935 -3.02777 D67 -0.99363 0.00045 0.00000 -0.02555 -0.02582 -1.01946 D68 1.18011 0.00070 0.00000 -0.02393 -0.02426 1.15585 D69 -2.83179 0.00002 0.00000 -0.03395 -0.03405 -2.86584 D70 -0.82702 0.00001 0.00000 -0.03048 -0.03052 -0.85753 D71 1.34673 0.00026 0.00000 -0.02886 -0.02895 1.31778 D72 -1.24590 0.00001 0.00000 -0.01626 -0.01619 -1.26209 D73 0.75888 0.00000 0.00000 -0.01280 -0.01266 0.74622 D74 2.93262 0.00024 0.00000 -0.01118 -0.01110 2.92153 D75 -0.05534 0.00010 0.00000 0.01071 0.01066 -0.04469 D76 2.02480 0.00006 0.00000 0.00909 0.00905 2.03385 D77 -2.22829 -0.00005 0.00000 0.01234 0.01237 -2.21592 D78 -2.14399 0.00010 0.00000 0.01433 0.01431 -2.12968 D79 -0.06384 0.00006 0.00000 0.01270 0.01270 -0.05115 D80 1.96625 -0.00004 0.00000 0.01595 0.01602 1.98228 D81 2.11105 0.00022 0.00000 0.01099 0.01090 2.12195 D82 -2.09200 0.00018 0.00000 0.00937 0.00929 -2.08271 D83 -0.06190 0.00007 0.00000 0.01262 0.01261 -0.04928 D84 -0.01803 0.00027 0.00000 -0.03818 -0.03831 -0.05634 D85 2.02272 0.00020 0.00000 -0.03493 -0.03505 1.98768 D86 -2.05041 0.00009 0.00000 -0.03700 -0.03692 -2.08733 D87 0.03462 -0.00032 0.00000 0.03938 0.03957 0.07419 D88 -2.00291 -0.00024 0.00000 0.03708 0.03724 -1.96567 D89 2.06565 -0.00011 0.00000 0.03750 0.03747 2.10312 Item Value Threshold Converged? Maximum Force 0.008990 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.130869 0.001800 NO RMS Displacement 0.029565 0.001200 NO Predicted change in Energy= 4.232052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058989 0.582506 -0.726328 2 6 0 1.988267 -0.822651 -0.613199 3 6 0 0.984999 -1.346481 0.194617 4 6 0 -0.612091 -0.774564 -0.928679 5 6 0 -0.600813 0.613589 -1.078001 6 6 0 1.152115 1.334788 -0.002903 7 1 0 0.775003 -2.417032 0.194060 8 1 0 2.566926 -1.453807 -1.278120 9 1 0 2.682326 1.033087 -1.492758 10 1 0 -0.450332 -1.562281 -1.642789 11 1 0 -0.311256 1.263918 -1.877379 12 1 0 1.006283 2.393469 -0.208860 13 6 0 0.728274 0.887072 1.371538 14 1 0 1.468616 1.282553 2.099017 15 1 0 -0.240468 1.349766 1.643599 16 6 0 0.666128 -0.648582 1.497217 17 1 0 1.414694 -0.983531 2.246094 18 1 0 -0.317411 -0.978827 1.882135 19 8 0 -1.649732 1.181697 -0.331021 20 8 0 -1.711583 -1.130461 -0.100094 21 6 0 -2.343259 0.095820 0.341344 22 1 0 -2.194206 0.203252 1.423777 23 1 0 -3.386762 0.090874 -0.000352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411476 0.000000 3 C 2.392192 1.390508 0.000000 4 C 3.002874 2.619867 2.034595 0.000000 5 C 2.683130 2.997026 2.824222 1.396207 0.000000 6 C 1.382640 2.392939 2.693724 2.901525 2.179156 7 H 3.390127 2.160030 1.090953 2.425339 3.563098 8 H 2.170033 1.084124 2.164017 3.269500 3.787973 9 H 1.085812 2.167742 3.374981 3.799865 3.335716 10 H 3.425887 2.748431 2.341538 1.075461 2.253007 11 H 2.721636 3.352571 3.575980 2.268468 1.070410 12 H 2.157673 3.386918 3.761712 3.629561 2.550713 13 C 2.502920 2.906874 2.537678 3.138250 2.800269 14 H 2.970048 3.472468 3.282141 4.210465 3.850129 15 H 3.390095 3.844450 3.297130 3.356709 2.842343 16 C 2.898239 2.496439 1.511790 2.744938 3.135277 17 H 3.420947 2.920689 2.127189 3.772361 4.202698 18 H 3.858642 3.401064 2.163136 2.833591 3.373205 19 O 3.777553 4.163181 3.689145 2.293655 1.407465 20 O 4.188512 3.747922 2.721226 1.422005 2.287317 21 C 4.555938 4.529554 3.630298 2.316781 2.306240 22 H 4.780842 4.763909 3.744309 2.998877 2.994356 23 H 5.515882 5.486443 4.606115 3.051160 3.032503 6 7 8 9 10 6 C 0.000000 7 H 3.775866 0.000000 8 H 3.377000 2.511196 0.000000 9 H 2.156905 4.287955 2.498805 0.000000 10 H 3.694600 2.367711 3.041150 4.070871 0.000000 11 H 2.379104 4.361217 4.003632 3.027003 2.839327 12 H 1.088343 4.832883 4.287244 2.511604 4.452622 13 C 1.506380 3.507954 3.985103 3.470423 4.058892 14 H 2.126258 4.218636 4.483192 3.799497 5.077061 15 H 2.156497 4.161864 4.927263 4.298808 4.395953 16 C 2.533831 2.199429 3.458890 3.979072 3.455570 17 H 3.240608 2.583598 3.737498 4.433132 4.351630 18 H 3.326513 2.472125 4.304906 4.943291 3.575357 19 O 2.825145 4.371030 5.061925 4.487588 3.269360 20 O 3.779902 2.815120 4.449488 5.091845 2.038904 21 C 3.724404 4.007453 5.397585 5.431289 3.204568 22 H 3.809678 4.146600 5.719656 5.742418 3.944874 23 H 4.706244 4.862888 6.282128 6.320513 3.748753 11 12 13 14 15 11 H 0.000000 12 H 2.407437 0.000000 13 C 3.431924 2.200950 0.000000 14 H 4.356607 2.602726 1.110737 0.000000 15 H 3.522736 2.464814 1.107503 1.769997 0.000000 16 C 4.000104 3.504351 1.542040 2.176105 2.199258 17 H 5.003296 4.194965 2.176045 2.271492 2.923497 18 H 4.377659 4.182919 2.199032 2.889769 2.342043 19 O 2.046827 2.921939 2.939460 3.954662 2.431748 20 O 3.294345 4.451596 3.491281 4.557674 3.369891 21 C 3.227417 4.098945 3.334920 4.362125 2.773081 22 H 3.945649 4.207812 3.001870 3.877770 2.275941 23 H 3.789196 4.964300 4.410163 5.422375 3.766504 16 17 18 19 20 16 C 0.000000 17 H 1.110567 0.000000 18 H 1.106604 1.769936 0.000000 19 O 3.472115 4.551971 3.367641 0.000000 20 O 2.904672 3.911495 2.428156 2.324484 0.000000 21 C 3.308562 4.349170 2.762782 1.453335 1.448325 22 H 2.985385 3.887006 2.264898 2.081615 2.081801 23 H 4.383540 5.408775 3.756186 2.077622 2.075532 21 22 23 21 C 0.000000 22 H 1.097915 0.000000 23 H 1.098035 1.860903 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 -2.040693 -0.637797 -0.719441 2 6 0 -1.989095 0.771700 -0.665396 3 6 0 -1.000957 1.342454 0.129170 4 6 0 0.614770 0.744630 -0.953239 5 6 0 0.622763 -0.648628 -1.043586 6 6 0 -1.131766 -1.346746 0.044062 7 1 0 -0.804660 2.414700 0.085199 8 1 0 -2.568905 1.366449 -1.362115 9 1 0 -2.650312 -1.128607 -1.472075 10 1 0 0.450310 1.499207 -1.701692 11 1 0 0.349770 -1.335979 -1.817408 12 1 0 -0.970312 -2.411179 -0.115327 13 6 0 -0.727829 -0.835693 1.402312 14 1 0 -1.470497 -1.209762 2.138691 15 1 0 0.243897 -1.273628 1.703185 16 6 0 -0.686602 0.704591 1.463269 17 1 0 -1.447044 1.061031 2.189931 18 1 0 0.288629 1.063788 1.843367 19 8 0 1.671121 -1.170712 -0.262988 20 8 0 1.701051 1.149764 -0.129857 21 6 0 2.343771 -0.048286 0.369377 22 1 0 2.184985 -0.111759 1.453894 23 1 0 3.390583 -0.044035 0.037947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9066379 1.1093673 1.0348856 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1800823190 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011967 -0.002289 -0.003304 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531011551408E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-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 0.007026398 -0.017035374 -0.007354082 2 6 0.008768178 0.015102324 -0.010151653 3 6 -0.014618212 -0.003196186 0.003012924 4 6 0.003623070 -0.016352679 0.007359124 5 6 0.007569708 0.017007540 0.003905210 6 6 -0.014365641 0.004866615 0.002314774 7 1 0.000878592 -0.001140843 0.000729239 8 1 0.000795043 0.000001607 0.000491864 9 1 0.000951572 -0.000008608 0.000594740 10 1 0.001432811 0.000021042 -0.002750081 11 1 0.000401166 -0.000425721 -0.002291642 12 1 0.001101279 0.000766199 0.000698512 13 6 0.000819973 -0.000299425 0.000903610 14 1 -0.000472204 0.000395160 0.000387464 15 1 -0.000310555 -0.000539093 -0.000439300 16 6 0.000950470 0.000606439 0.001054712 17 1 -0.000504839 -0.000220860 0.000515755 18 1 -0.000277907 0.000433942 -0.000565860 19 8 -0.001819877 0.000302769 0.000224050 20 8 -0.001902381 -0.000280728 0.000842523 21 6 0.000035081 0.000021438 0.000641569 22 1 -0.000131902 0.000012337 0.000009960 23 1 0.000050178 -0.000037895 -0.000133411 ------------------------------------------------------------------- Cartesian Forces: Max 0.017035374 RMS 0.005388328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014048766 RMS 0.002098274 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06054 0.00207 0.00377 0.00504 0.00559 Eigenvalues --- 0.00816 0.00848 0.01038 0.01321 0.01365 Eigenvalues --- 0.01616 0.01788 0.01869 0.01915 0.02141 Eigenvalues --- 0.02548 0.02630 0.02769 0.03014 0.03510 Eigenvalues --- 0.04244 0.05099 0.05325 0.05461 0.05691 Eigenvalues --- 0.06240 0.06422 0.06747 0.06960 0.07492 Eigenvalues --- 0.07686 0.08536 0.08938 0.09208 0.10196 Eigenvalues --- 0.10233 0.10532 0.11393 0.13737 0.20127 Eigenvalues --- 0.22136 0.23395 0.23716 0.23945 0.24454 Eigenvalues --- 0.25046 0.25075 0.25138 0.25553 0.26497 Eigenvalues --- 0.26980 0.27631 0.28250 0.30750 0.32000 Eigenvalues --- 0.32868 0.34806 0.36248 0.37456 0.42084 Eigenvalues --- 0.54293 0.56410 0.63436 Eigenvectors required to have negative eigenvalues: R6 R13 D46 D44 D40 1 -0.48432 -0.48092 0.21580 -0.20495 0.20373 D42 D53 A34 D62 D48 1 -0.20088 0.17279 -0.16380 -0.16255 0.14687 RFO step: Lambda0=2.380018161D-03 Lambda=-2.18387092D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01862362 RMS(Int)= 0.00040352 Iteration 2 RMS(Cart)= 0.00042940 RMS(Int)= 0.00023496 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66730 -0.00899 0.00000 -0.00831 -0.00824 2.65907 R2 2.61281 0.01388 0.00000 0.00599 0.00604 2.61885 R3 2.05189 0.00012 0.00000 0.00040 0.00040 2.05229 R4 2.62768 0.01405 0.00000 0.00355 0.00357 2.63125 R5 2.04870 0.00012 0.00000 0.00108 0.00108 2.04977 R6 3.84483 -0.00502 0.00000 0.11057 0.11116 3.95598 R7 2.06160 0.00128 0.00000 0.00102 0.00084 2.06244 R8 4.42487 -0.00134 0.00000 0.02119 0.02092 4.44578 R9 2.85687 0.00118 0.00000 -0.00357 -0.00348 2.85339 R10 2.63845 0.01185 0.00000 0.00568 0.00558 2.64403 R11 2.03233 0.00209 0.00000 0.00121 0.00143 2.03375 R12 2.68720 0.00141 0.00000 -0.00745 -0.00741 2.67979 R13 4.11801 -0.00528 0.00000 0.05657 0.05664 4.17464 R14 2.02278 0.00182 0.00000 0.00242 0.00245 2.02523 R15 2.65972 0.00112 0.00000 -0.00010 -0.00006 2.65966 R16 4.49586 -0.00133 0.00000 0.01224 0.01195 4.50781 R17 2.05667 0.00047 0.00000 0.00012 0.00012 2.05679 R18 2.84665 0.00097 0.00000 -0.00157 -0.00154 2.84511 R19 4.47433 -0.00022 0.00000 0.06681 0.06663 4.54095 R20 2.09899 0.00008 0.00000 -0.00007 -0.00007 2.09892 R21 2.09288 -0.00006 0.00000 0.00149 0.00149 2.09437 R22 2.91403 0.00006 0.00000 -0.00173 -0.00158 2.91245 R23 2.09867 0.00007 0.00000 -0.00027 -0.00027 2.09840 R24 2.09118 -0.00008 0.00000 0.00196 0.00196 2.09314 R25 2.74641 0.00192 0.00000 0.00176 0.00166 2.74807 R26 2.73694 0.00176 0.00000 0.00388 0.00380 2.74074 R27 2.07476 -0.00001 0.00000 -0.00035 -0.00035 2.07441 R28 2.07498 -0.00001 0.00000 0.00000 0.00000 2.07499 A1 2.05653 0.00002 0.00000 0.00706 0.00676 2.06328 A2 2.09261 -0.00012 0.00000 0.00076 0.00078 2.09339 A3 2.11773 0.00024 0.00000 -0.00338 -0.00338 2.11436 A4 2.04625 0.00005 0.00000 0.01070 0.01035 2.05661 A5 2.09864 -0.00013 0.00000 -0.00053 -0.00052 2.09812 A6 2.12011 0.00024 0.00000 -0.00467 -0.00473 2.11538 A7 1.71098 0.00048 0.00000 -0.02115 -0.02091 1.69007 A8 2.10396 0.00026 0.00000 0.00021 0.00011 2.10407 A9 1.59192 -0.00031 0.00000 -0.02935 -0.02895 1.56297 A10 2.07013 -0.00043 0.00000 0.01827 0.01716 2.08729 A11 1.69558 0.00023 0.00000 0.01622 0.01612 1.71170 A12 1.75216 -0.00044 0.00000 -0.03535 -0.03487 1.71729 A13 1.99637 0.00003 0.00000 0.00145 0.00161 1.99798 A14 2.20108 0.00047 0.00000 -0.03225 -0.03242 2.16866 A15 1.90941 -0.00072 0.00000 -0.01118 -0.01155 1.89786 A16 1.78737 0.00107 0.00000 0.01262 0.01276 1.80013 A17 2.28629 -0.00165 0.00000 -0.00248 -0.00400 2.28229 A18 1.89378 -0.00099 0.00000 0.00547 0.00543 1.89921 A19 1.89641 0.00194 0.00000 0.03196 0.03191 1.92832 A20 1.85749 -0.00049 0.00000 0.00605 0.00614 1.86362 A21 2.32691 -0.00164 0.00000 -0.00828 -0.00847 2.31845 A22 1.91615 -0.00132 0.00000 -0.00298 -0.00304 1.91311 A23 1.77630 0.00112 0.00000 0.01241 0.01243 1.78874 A24 1.93126 0.00213 0.00000 0.01475 0.01490 1.94617 A25 1.66032 0.00062 0.00000 -0.01316 -0.01299 1.64733 A26 1.54579 -0.00022 0.00000 -0.02003 -0.01993 1.52586 A27 2.11547 0.00031 0.00000 -0.00293 -0.00282 2.11265 A28 2.09466 -0.00041 0.00000 0.01093 0.01033 2.10499 A29 1.69188 0.00002 0.00000 0.01986 0.01968 1.71155 A30 1.69658 -0.00032 0.00000 -0.02289 -0.02262 1.67395 A31 1.36684 0.00019 0.00000 0.02540 0.02533 1.39217 A32 2.13763 0.00056 0.00000 -0.02138 -0.02125 2.11638 A33 2.00874 -0.00003 0.00000 -0.00179 -0.00148 2.00726 A34 1.39705 -0.00193 0.00000 0.03424 0.03463 1.43168 A35 1.87992 0.00014 0.00000 0.00209 0.00211 1.88203 A36 1.92418 -0.00039 0.00000 -0.00506 -0.00491 1.91927 A37 1.96241 0.00064 0.00000 0.00826 0.00792 1.97034 A38 1.84770 0.00010 0.00000 -0.00119 -0.00124 1.84646 A39 1.90505 -0.00046 0.00000 0.00215 0.00210 1.90714 A40 1.93990 -0.00006 0.00000 -0.00645 -0.00622 1.93367 A41 1.96168 0.00058 0.00000 0.00746 0.00720 1.96888 A42 1.87508 0.00024 0.00000 0.00402 0.00408 1.87917 A43 1.92773 -0.00045 0.00000 -0.00609 -0.00604 1.92169 A44 1.90514 -0.00046 0.00000 0.00290 0.00277 1.90791 A45 1.94053 -0.00002 0.00000 -0.00672 -0.00649 1.93404 A46 1.84888 0.00008 0.00000 -0.00157 -0.00160 1.84729 A47 1.87505 0.00008 0.00000 -0.00160 -0.00154 1.87351 A48 1.87855 -0.00016 0.00000 -0.00390 -0.00384 1.87471 A49 1.85822 0.00238 0.00000 0.00285 0.00276 1.86098 A50 1.89464 -0.00034 0.00000 0.00094 0.00095 1.89560 A51 1.88904 -0.00074 0.00000 -0.00154 -0.00151 1.88753 A52 1.90089 -0.00027 0.00000 -0.00046 -0.00045 1.90044 A53 1.89212 -0.00083 0.00000 -0.00230 -0.00227 1.88984 A54 2.02223 0.00004 0.00000 0.00074 0.00074 2.02297 D1 0.02803 -0.00015 0.00000 -0.00887 -0.00881 0.01922 D2 2.96894 0.00080 0.00000 0.02063 0.02090 2.98984 D3 -2.92308 -0.00104 0.00000 -0.03417 -0.03431 -2.95739 D4 0.01783 -0.00009 0.00000 -0.00468 -0.00460 0.01323 D5 -1.13479 -0.00040 0.00000 -0.01059 -0.01080 -1.14559 D6 -1.58703 -0.00085 0.00000 -0.00728 -0.00740 -1.59443 D7 -2.90304 -0.00088 0.00000 -0.02521 -0.02532 -2.92836 D8 0.63463 -0.00049 0.00000 -0.04317 -0.04330 0.59133 D9 1.81343 0.00046 0.00000 0.01560 0.01552 1.82895 D10 1.36119 0.00001 0.00000 0.01891 0.01891 1.38011 D11 0.04518 -0.00002 0.00000 0.00098 0.00099 0.04617 D12 -2.70034 0.00037 0.00000 -0.01698 -0.01698 -2.71732 D13 1.16352 0.00032 0.00000 0.01039 0.01067 1.17420 D14 2.96561 0.00097 0.00000 0.01631 0.01660 2.98221 D15 1.62696 0.00081 0.00000 0.00609 0.00609 1.63305 D16 -0.69572 0.00069 0.00000 0.05938 0.05971 -0.63601 D17 -1.77476 -0.00060 0.00000 -0.02003 -0.01988 -1.79465 D18 0.02732 0.00005 0.00000 -0.01411 -0.01395 0.01337 D19 -1.31132 -0.00011 0.00000 -0.02432 -0.02447 -1.33579 D20 2.64918 -0.00023 0.00000 0.02896 0.02915 2.67833 D21 -1.01985 0.00026 0.00000 0.00715 0.00676 -1.01310 D22 -3.02635 0.00115 0.00000 -0.00070 -0.00087 -3.02722 D23 3.12801 -0.00018 0.00000 0.00797 0.00782 3.13583 D24 1.12151 0.00071 0.00000 0.00011 0.00019 1.12171 D25 1.09490 -0.00016 0.00000 0.01031 0.01017 1.10506 D26 -0.91160 0.00073 0.00000 0.00245 0.00254 -0.90906 D27 0.67434 -0.00044 0.00000 -0.05829 -0.05849 0.61585 D28 -1.42169 -0.00038 0.00000 -0.06901 -0.06906 -1.49075 D29 2.85262 -0.00038 0.00000 -0.06621 -0.06628 2.78635 D30 -1.16138 -0.00059 0.00000 -0.01759 -0.01755 -1.17893 D31 3.02578 -0.00053 0.00000 -0.02832 -0.02813 2.99765 D32 1.01690 -0.00053 0.00000 -0.02552 -0.02535 0.99156 D33 -2.95609 -0.00063 0.00000 -0.01853 -0.01868 -2.97477 D34 1.23107 -0.00057 0.00000 -0.02925 -0.02925 1.20182 D35 -0.77781 -0.00057 0.00000 -0.02645 -0.02647 -0.80428 D36 -1.33840 0.00005 0.00000 -0.00138 -0.00186 -1.34027 D37 2.84875 0.00012 0.00000 -0.01211 -0.01243 2.83632 D38 0.83988 0.00012 0.00000 -0.00931 -0.00965 0.83022 D39 0.00216 -0.00019 0.00000 -0.00583 -0.00569 -0.00353 D40 1.78048 0.00059 0.00000 -0.03480 -0.03454 1.74594 D41 -1.90723 -0.00066 0.00000 -0.02172 -0.02165 -1.92888 D42 -1.94333 -0.00001 0.00000 0.07431 0.07409 -1.86924 D43 -0.16500 0.00077 0.00000 0.04534 0.04523 -0.11977 D44 2.43046 -0.00047 0.00000 0.05842 0.05813 2.48859 D45 1.93921 0.00020 0.00000 0.00617 0.00622 1.94542 D46 -2.56566 0.00098 0.00000 -0.02280 -0.02264 -2.58830 D47 0.02981 -0.00026 0.00000 -0.00972 -0.00975 0.02007 D48 2.40586 0.00024 0.00000 -0.06155 -0.06103 2.34482 D49 -0.33714 -0.00094 0.00000 -0.00021 -0.00008 -0.33722 D50 -1.47749 -0.00087 0.00000 -0.00151 -0.00071 -1.47820 D51 1.95283 -0.00066 0.00000 -0.00033 -0.00060 1.95223 D52 -0.06503 0.00005 0.00000 0.00407 0.00410 -0.06092 D53 -2.63890 0.00153 0.00000 -0.03518 -0.03537 -2.67427 D54 1.01386 0.00008 0.00000 0.00436 0.00444 1.01830 D55 -3.13404 0.00052 0.00000 0.00236 0.00242 -3.13163 D56 -1.10096 0.00043 0.00000 -0.00002 0.00009 -1.10088 D57 3.02028 -0.00109 0.00000 0.00853 0.00872 3.02901 D58 -1.12762 -0.00065 0.00000 0.00653 0.00670 -1.12092 D59 0.90546 -0.00074 0.00000 0.00415 0.00437 0.90983 D60 0.01732 0.00040 0.00000 0.01162 0.01159 0.02891 D61 -1.94541 0.00091 0.00000 0.00002 -0.00013 -1.94553 D62 2.74325 -0.00154 0.00000 0.01522 0.01504 2.75829 D63 1.50656 0.00023 0.00000 0.04905 0.04907 1.55562 D64 -2.76832 0.00022 0.00000 0.04614 0.04619 -2.72213 D65 -0.59301 0.00032 0.00000 0.03994 0.04012 -0.55289 D66 -3.02777 0.00067 0.00000 0.02214 0.02213 -3.00564 D67 -1.01946 0.00066 0.00000 0.01923 0.01925 -1.00021 D68 1.15585 0.00076 0.00000 0.01303 0.01318 1.16903 D69 -2.86584 0.00003 0.00000 0.01168 0.01172 -2.85412 D70 -0.85753 0.00002 0.00000 0.00876 0.00885 -0.84869 D71 1.31778 0.00011 0.00000 0.00256 0.00278 1.32056 D72 -1.26209 0.00052 0.00000 0.03262 0.03261 -1.22948 D73 0.74622 0.00051 0.00000 0.02970 0.02974 0.77595 D74 2.92153 0.00061 0.00000 0.02350 0.02367 2.94520 D75 -0.04469 -0.00006 0.00000 0.00953 0.00944 -0.03524 D76 2.03385 0.00030 0.00000 0.02115 0.02102 2.05486 D77 -2.21592 0.00011 0.00000 0.01708 0.01697 -2.19894 D78 -2.12968 -0.00033 0.00000 0.00024 0.00029 -2.12939 D79 -0.05115 0.00003 0.00000 0.01186 0.01187 -0.03928 D80 1.98228 -0.00016 0.00000 0.00780 0.00782 1.99010 D81 2.12195 -0.00014 0.00000 0.00413 0.00414 2.12609 D82 -2.08271 0.00022 0.00000 0.01576 0.01571 -2.06699 D83 -0.04928 0.00003 0.00000 0.01169 0.01167 -0.03761 D84 -0.05634 -0.00046 0.00000 -0.00883 -0.00883 -0.06517 D85 1.98768 0.00032 0.00000 -0.00739 -0.00740 1.98027 D86 -2.08733 -0.00035 0.00000 -0.00687 -0.00686 -2.09419 D87 0.07419 0.00035 0.00000 0.00295 0.00293 0.07711 D88 -1.96567 -0.00039 0.00000 0.00056 0.00056 -1.96511 D89 2.10312 0.00030 0.00000 0.00150 0.00147 2.10459 Item Value Threshold Converged? Maximum Force 0.014049 0.000450 NO RMS Force 0.002098 0.000300 NO Maximum Displacement 0.102461 0.001800 NO RMS Displacement 0.018641 0.001200 NO Predicted change in Energy= 8.761415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.059566 0.579864 -0.744148 2 6 0 1.992241 -0.821112 -0.631390 3 6 0 1.020693 -1.359863 0.208025 4 6 0 -0.639589 -0.774973 -0.925004 5 6 0 -0.616355 0.616317 -1.071356 6 6 0 1.173505 1.340619 0.001969 7 1 0 0.829223 -2.434295 0.217150 8 1 0 2.568963 -1.450888 -1.300220 9 1 0 2.681164 1.032715 -1.510951 10 1 0 -0.431838 -1.559500 -1.631827 11 1 0 -0.303800 1.259961 -1.869218 12 1 0 1.046882 2.404374 -0.190441 13 6 0 0.731404 0.883640 1.366684 14 1 0 1.452604 1.284985 2.109952 15 1 0 -0.247023 1.338646 1.619586 16 6 0 0.670420 -0.651048 1.494431 17 1 0 1.392031 -0.984012 2.269967 18 1 0 -0.326842 -0.977095 1.849438 19 8 0 -1.667625 1.186994 -0.329721 20 8 0 -1.735478 -1.129635 -0.097840 21 6 0 -2.361089 0.101523 0.345259 22 1 0 -2.209157 0.207938 1.427205 23 1 0 -3.405191 0.099021 0.005366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407118 0.000000 3 C 2.397589 1.392400 0.000000 4 C 3.025514 2.648560 2.093416 0.000000 5 C 2.696098 3.010738 2.867408 1.399159 0.000000 6 C 1.385837 2.396780 2.712640 2.936379 2.209126 7 H 3.394554 2.162173 1.091398 2.493045 3.613333 8 H 2.166254 1.084693 2.163383 3.300372 3.804203 9 H 1.086022 2.164467 3.381785 3.826026 3.352650 10 H 3.401756 2.724381 2.352607 1.076216 2.254407 11 H 2.704406 3.336898 3.596206 2.268315 1.071705 12 H 2.158925 3.389970 3.785359 3.673148 2.596058 13 C 2.512351 2.913450 2.541551 3.143637 2.798563 14 H 3.001914 3.498830 3.286197 4.222755 3.853366 15 H 3.388708 3.840020 3.298721 3.331131 2.810575 16 C 2.907938 2.509033 1.509950 2.754115 3.137716 17 H 3.460665 2.967266 2.128558 3.791968 4.214156 18 H 3.853019 3.399557 2.157915 2.799320 3.339733 19 O 3.798988 4.185465 3.742019 2.293586 1.407432 20 O 4.212180 3.778327 2.782632 1.418082 2.290964 21 C 4.577970 4.555939 3.686588 2.312007 2.305626 22 H 4.803654 4.790460 3.791613 2.993751 2.991087 23 H 5.536836 5.512203 4.664533 3.045983 3.033898 6 7 8 9 10 6 C 0.000000 7 H 3.796684 0.000000 8 H 3.381644 2.509222 0.000000 9 H 2.157955 4.293737 2.495052 0.000000 10 H 3.695552 2.402969 3.021021 4.052774 0.000000 11 H 2.385430 4.391378 3.990643 3.014964 2.832333 12 H 1.088407 4.860682 4.290849 2.509197 4.469508 13 C 1.505566 3.512790 3.992371 3.479163 4.038952 14 H 2.127107 4.219520 4.512264 3.831963 5.063905 15 H 2.152809 4.166559 4.923062 4.297457 4.359483 16 C 2.539148 2.199235 3.471927 3.988793 3.437113 17 H 3.255070 2.575681 3.788057 4.474863 4.345306 18 H 3.322044 2.474729 4.304708 4.937575 3.531208 19 O 2.864548 4.432500 5.084188 4.508999 3.281140 20 O 3.817630 2.894659 4.480751 5.116578 2.058489 21 C 3.761191 4.077361 5.424296 5.453160 3.223333 22 H 3.841440 4.204448 5.746388 5.764396 3.954792 23 H 4.744053 4.938907 6.308509 6.341509 3.777820 11 12 13 14 15 11 H 0.000000 12 H 2.439736 0.000000 13 C 3.418234 2.199272 0.000000 14 H 4.349641 2.590261 1.110700 0.000000 15 H 3.490153 2.467016 1.108291 1.769766 0.000000 16 C 3.989385 3.509433 1.541203 2.176902 2.194595 17 H 5.004409 4.201654 2.177263 2.275438 2.916202 18 H 4.339741 4.181215 2.194372 2.889861 2.328488 19 O 2.058008 2.978248 2.953837 3.961999 2.416796 20 O 3.301159 4.498813 3.504799 4.568217 3.355214 21 C 3.237025 4.147814 3.349407 4.365659 2.761097 22 H 3.950132 4.247693 3.017802 3.877456 2.272769 23 H 3.805322 5.017365 4.424955 5.425308 3.757180 16 17 18 19 20 16 C 0.000000 17 H 1.110425 0.000000 18 H 1.107641 1.769581 0.000000 19 O 3.488894 4.564334 3.351076 0.000000 20 O 2.924503 3.925434 2.408198 2.329193 0.000000 21 C 3.328214 4.355318 2.750297 1.454214 1.450336 22 H 3.005718 3.885814 2.263999 2.082930 2.083083 23 H 4.403467 5.414307 3.746313 2.077283 2.075618 21 22 23 21 C 0.000000 22 H 1.097731 0.000000 23 H 1.098036 1.861179 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 -2.044579 -0.649203 -0.724175 2 6 0 -2.000472 0.756656 -0.684211 3 6 0 -1.043736 1.354166 0.132131 4 6 0 0.633808 0.738306 -0.958261 5 6 0 0.633871 -0.658909 -1.031998 6 6 0 -1.151870 -1.355517 0.066228 7 1 0 -0.869535 2.430601 0.086426 8 1 0 -2.582351 1.341263 -1.388633 9 1 0 -2.653316 -1.151444 -1.470257 10 1 0 0.418642 1.481484 -1.706347 11 1 0 0.337404 -1.348226 -1.797178 12 1 0 -1.006876 -2.425633 -0.069632 13 6 0 -0.726979 -0.820969 1.408039 14 1 0 -1.447010 -1.194816 2.166622 15 1 0 0.256748 -1.246148 1.690549 16 6 0 -0.691458 0.719079 1.455957 17 1 0 -1.423870 1.080119 2.208464 18 1 0 0.297880 1.079411 1.799816 19 8 0 1.688757 -1.172961 -0.254932 20 8 0 1.717897 1.153395 -0.143762 21 6 0 2.359898 -0.042647 0.366918 22 1 0 2.201892 -0.095077 1.451952 23 1 0 3.406250 -0.040779 0.034009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8994122 1.0947576 1.0207158 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 383.1867121641 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004900 -0.000199 -0.001250 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534950980926E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 0.000379071 0.000484230 -0.000461294 2 6 -0.000033481 -0.000879915 0.000080963 3 6 0.001102874 -0.000398863 0.001267882 4 6 -0.002212353 -0.000571640 -0.001393739 5 6 -0.000496738 0.000445799 -0.000266362 6 6 -0.000353666 0.000304136 0.000395803 7 1 -0.000174922 0.000396443 -0.000323371 8 1 -0.000155969 -0.000008233 -0.000228557 9 1 -0.000062661 -0.000003669 -0.000128797 10 1 0.000606165 -0.000001090 0.000583296 11 1 0.000521779 -0.000022450 0.000268944 12 1 0.000214373 0.000056028 0.000046890 13 6 0.000234296 -0.000062419 0.000025364 14 1 -0.000212618 0.000285461 0.000059109 15 1 -0.000187145 -0.000207515 -0.000106446 16 6 0.000321994 0.000112808 -0.000236646 17 1 -0.000184820 -0.000200856 0.000107554 18 1 -0.000138442 0.000138900 -0.000132922 19 8 0.000114642 0.000031915 0.000382562 20 8 0.000793497 -0.000016509 0.000034897 21 6 -0.000029025 0.000131312 0.000081070 22 1 -0.000040993 -0.000014199 -0.000013559 23 1 -0.000005858 0.000000325 -0.000042642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212353 RMS 0.000471164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800701 RMS 0.000153467 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06511 0.00222 0.00373 0.00510 0.00558 Eigenvalues --- 0.00824 0.00972 0.01065 0.01354 0.01486 Eigenvalues --- 0.01601 0.01784 0.01874 0.01915 0.02150 Eigenvalues --- 0.02594 0.02631 0.02774 0.03016 0.03502 Eigenvalues --- 0.04281 0.05146 0.05336 0.05480 0.05691 Eigenvalues --- 0.06243 0.06423 0.06747 0.06963 0.07494 Eigenvalues --- 0.07699 0.08537 0.08940 0.09213 0.10207 Eigenvalues --- 0.10241 0.10545 0.11436 0.13761 0.20141 Eigenvalues --- 0.22209 0.23448 0.23723 0.23957 0.24472 Eigenvalues --- 0.25046 0.25076 0.25138 0.25564 0.26501 Eigenvalues --- 0.26984 0.27636 0.28251 0.30766 0.32011 Eigenvalues --- 0.32879 0.34827 0.36293 0.37466 0.42108 Eigenvalues --- 0.54304 0.56471 0.63400 Eigenvectors required to have negative eigenvalues: R6 R13 D46 D44 D42 1 -0.48833 -0.47208 0.21195 -0.20898 -0.20694 D40 D53 A34 D62 D48 1 0.19974 0.17410 -0.16597 -0.16026 0.15325 RFO step: Lambda0=1.927470810D-05 Lambda=-5.19855018D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415824 RMS(Int)= 0.00002188 Iteration 2 RMS(Cart)= 0.00001886 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65907 0.00080 0.00000 -0.00055 -0.00054 2.65853 R2 2.61885 0.00058 0.00000 0.00353 0.00353 2.62238 R3 2.05229 0.00005 0.00000 -0.00030 -0.00030 2.05198 R4 2.63125 0.00004 0.00000 0.00157 0.00158 2.63283 R5 2.04977 0.00006 0.00000 0.00011 0.00011 2.04988 R6 3.95598 0.00064 0.00000 0.00770 0.00769 3.96367 R7 2.06244 -0.00033 0.00000 -0.00124 -0.00124 2.06120 R8 4.44578 0.00015 0.00000 0.00383 0.00383 4.44962 R9 2.85339 -0.00012 0.00000 -0.00115 -0.00115 2.85224 R10 2.64403 0.00038 0.00000 0.00301 0.00301 2.64704 R11 2.03375 -0.00027 0.00000 -0.00117 -0.00118 2.03258 R12 2.67979 -0.00051 0.00000 -0.00293 -0.00292 2.67687 R13 4.17464 0.00021 0.00000 -0.03447 -0.03449 4.14016 R14 2.02523 -0.00002 0.00000 0.00014 0.00013 2.02536 R15 2.65966 0.00009 0.00000 0.00143 0.00144 2.66110 R16 4.50781 -0.00015 0.00000 -0.01441 -0.01439 4.49342 R17 2.05679 0.00002 0.00000 0.00029 0.00029 2.05708 R18 2.84511 0.00000 0.00000 0.00034 0.00035 2.84546 R19 4.54095 -0.00010 0.00000 0.00138 0.00138 4.54234 R20 2.09892 0.00000 0.00000 -0.00061 -0.00061 2.09830 R21 2.09437 0.00006 0.00000 0.00076 0.00076 2.09513 R22 2.91245 0.00008 0.00000 -0.00024 -0.00024 2.91222 R23 2.09840 0.00002 0.00000 -0.00067 -0.00067 2.09773 R24 2.09314 0.00004 0.00000 0.00101 0.00101 2.09415 R25 2.74807 -0.00001 0.00000 -0.00052 -0.00053 2.74753 R26 2.74074 0.00018 0.00000 0.00105 0.00104 2.74177 R27 2.07441 -0.00002 0.00000 -0.00016 -0.00016 2.07426 R28 2.07499 0.00002 0.00000 0.00012 0.00012 2.07511 A1 2.06328 -0.00018 0.00000 -0.00205 -0.00205 2.06123 A2 2.09339 0.00009 0.00000 0.00156 0.00156 2.09495 A3 2.11436 0.00008 0.00000 -0.00002 -0.00003 2.11433 A4 2.05661 -0.00007 0.00000 -0.00109 -0.00109 2.05552 A5 2.09812 0.00002 0.00000 0.00076 0.00076 2.09888 A6 2.11538 0.00004 0.00000 -0.00020 -0.00020 2.11518 A7 1.69007 -0.00001 0.00000 -0.00370 -0.00371 1.68636 A8 2.10407 -0.00011 0.00000 -0.00116 -0.00117 2.10291 A9 1.56297 -0.00004 0.00000 -0.00557 -0.00556 1.55741 A10 2.08729 0.00014 0.00000 0.00172 0.00171 2.08900 A11 1.71170 -0.00014 0.00000 -0.00248 -0.00248 1.70922 A12 1.71729 -0.00009 0.00000 0.00076 0.00077 1.71806 A13 1.99798 0.00007 0.00000 0.00196 0.00196 1.99995 A14 2.16866 -0.00017 0.00000 0.00078 0.00078 2.16944 A15 1.89786 -0.00013 0.00000 -0.00514 -0.00515 1.89272 A16 1.80013 -0.00015 0.00000 -0.00601 -0.00601 1.79412 A17 2.28229 0.00018 0.00000 0.00107 0.00104 2.28333 A18 1.89921 0.00001 0.00000 0.00154 0.00152 1.90073 A19 1.92832 0.00007 0.00000 0.00514 0.00512 1.93344 A20 1.86362 0.00010 0.00000 0.00521 0.00522 1.86884 A21 2.31845 -0.00006 0.00000 -0.00450 -0.00456 2.31389 A22 1.91311 -0.00004 0.00000 -0.00210 -0.00210 1.91102 A23 1.78874 -0.00013 0.00000 -0.00199 -0.00199 1.78675 A24 1.94617 0.00021 0.00000 0.00012 0.00007 1.94623 A25 1.64733 0.00000 0.00000 0.00467 0.00466 1.65199 A26 1.52586 -0.00007 0.00000 0.00404 0.00405 1.52991 A27 2.11265 -0.00005 0.00000 -0.00247 -0.00249 2.11016 A28 2.10499 0.00004 0.00000 -0.00167 -0.00172 2.10327 A29 1.71155 0.00000 0.00000 -0.00002 -0.00001 1.71154 A30 1.67395 -0.00007 0.00000 0.00728 0.00730 1.68125 A31 1.39217 0.00003 0.00000 -0.00210 -0.00210 1.39007 A32 2.11638 -0.00004 0.00000 0.00889 0.00888 2.12526 A33 2.00726 0.00003 0.00000 -0.00018 -0.00021 2.00705 A34 1.43168 0.00017 0.00000 0.00057 0.00056 1.43224 A35 1.88203 0.00002 0.00000 0.00177 0.00177 1.88380 A36 1.91927 -0.00003 0.00000 -0.00091 -0.00093 1.91835 A37 1.97034 0.00003 0.00000 -0.00104 -0.00104 1.96930 A38 1.84646 -0.00001 0.00000 -0.00077 -0.00076 1.84570 A39 1.90714 0.00007 0.00000 0.00377 0.00376 1.91090 A40 1.93367 -0.00008 0.00000 -0.00261 -0.00261 1.93106 A41 1.96888 0.00015 0.00000 -0.00071 -0.00072 1.96815 A42 1.87917 -0.00003 0.00000 0.00323 0.00322 1.88239 A43 1.92169 -0.00007 0.00000 -0.00234 -0.00234 1.91935 A44 1.90791 0.00007 0.00000 0.00366 0.00366 1.91156 A45 1.93404 -0.00014 0.00000 -0.00263 -0.00264 1.93140 A46 1.84729 0.00001 0.00000 -0.00096 -0.00096 1.84633 A47 1.87351 -0.00009 0.00000 0.00066 0.00066 1.87418 A48 1.87471 0.00009 0.00000 0.00009 0.00009 1.87480 A49 1.86098 0.00003 0.00000 0.00036 0.00035 1.86133 A50 1.89560 -0.00003 0.00000 0.00051 0.00051 1.89611 A51 1.88753 0.00002 0.00000 0.00013 0.00013 1.88766 A52 1.90044 -0.00003 0.00000 -0.00074 -0.00074 1.89971 A53 1.88984 0.00001 0.00000 -0.00022 -0.00022 1.88963 A54 2.02297 0.00000 0.00000 0.00000 0.00000 2.02298 D1 0.01922 -0.00005 0.00000 -0.00369 -0.00369 0.01553 D2 2.98984 -0.00010 0.00000 -0.00709 -0.00709 2.98275 D3 -2.95739 -0.00002 0.00000 -0.00023 -0.00023 -2.95762 D4 0.01323 -0.00007 0.00000 -0.00363 -0.00363 0.00960 D5 -1.14559 -0.00004 0.00000 -0.00175 -0.00175 -1.14734 D6 -1.59443 -0.00003 0.00000 -0.00363 -0.00363 -1.59806 D7 -2.92836 -0.00003 0.00000 -0.00417 -0.00416 -2.93252 D8 0.59133 -0.00011 0.00000 0.00938 0.00937 0.60069 D9 1.82895 -0.00007 0.00000 -0.00510 -0.00510 1.82385 D10 1.38011 -0.00006 0.00000 -0.00698 -0.00698 1.37313 D11 0.04617 -0.00006 0.00000 -0.00752 -0.00751 0.03867 D12 -2.71732 -0.00014 0.00000 0.00603 0.00602 -2.71130 D13 1.17420 0.00008 0.00000 -0.00138 -0.00138 1.17282 D14 2.98221 -0.00012 0.00000 -0.00700 -0.00700 2.97522 D15 1.63305 -0.00002 0.00000 -0.00278 -0.00278 1.63027 D16 -0.63601 0.00016 0.00000 -0.00046 -0.00046 -0.63647 D17 -1.79465 0.00013 0.00000 0.00196 0.00196 -1.79269 D18 0.01337 -0.00007 0.00000 -0.00366 -0.00366 0.00971 D19 -1.33579 0.00003 0.00000 0.00056 0.00056 -1.33523 D20 2.67833 0.00021 0.00000 0.00288 0.00288 2.68121 D21 -1.01310 -0.00023 0.00000 -0.00446 -0.00444 -1.01754 D22 -3.02722 -0.00012 0.00000 -0.00114 -0.00114 -3.02836 D23 3.13583 -0.00008 0.00000 -0.00178 -0.00177 3.13405 D24 1.12171 0.00003 0.00000 0.00154 0.00152 1.12323 D25 1.10506 -0.00010 0.00000 -0.00341 -0.00340 1.10166 D26 -0.90906 0.00001 0.00000 -0.00009 -0.00011 -0.90917 D27 0.61585 -0.00004 0.00000 -0.00159 -0.00160 0.61426 D28 -1.49075 -0.00019 0.00000 -0.00791 -0.00792 -1.49866 D29 2.78635 -0.00015 0.00000 -0.00734 -0.00734 2.77901 D30 -1.17893 -0.00001 0.00000 0.00184 0.00184 -1.17709 D31 2.99765 -0.00017 0.00000 -0.00448 -0.00448 2.99317 D32 0.99156 -0.00013 0.00000 -0.00390 -0.00390 0.98766 D33 -2.97477 0.00018 0.00000 0.00375 0.00375 -2.97101 D34 1.20182 0.00002 0.00000 -0.00257 -0.00257 1.19925 D35 -0.80428 0.00006 0.00000 -0.00199 -0.00199 -0.80626 D36 -1.34027 0.00005 0.00000 0.00441 0.00441 -1.33585 D37 2.83632 -0.00011 0.00000 -0.00191 -0.00191 2.83441 D38 0.83022 -0.00007 0.00000 -0.00133 -0.00133 0.82890 D39 -0.00353 0.00003 0.00000 0.00338 0.00337 -0.00015 D40 1.74594 -0.00017 0.00000 0.01906 0.01903 1.76497 D41 -1.92888 0.00015 0.00000 0.00406 0.00406 -1.92482 D42 -1.86924 0.00028 0.00000 0.00988 0.00988 -1.85936 D43 -0.11977 0.00008 0.00000 0.02556 0.02554 -0.09423 D44 2.48859 0.00039 0.00000 0.01056 0.01057 2.49916 D45 1.94542 -0.00020 0.00000 -0.00545 -0.00545 1.93997 D46 -2.58830 -0.00039 0.00000 0.01024 0.01021 -2.57809 D47 0.02007 -0.00008 0.00000 -0.00476 -0.00477 0.01530 D48 2.34482 -0.00031 0.00000 -0.00723 -0.00725 2.33757 D49 -0.33722 0.00005 0.00000 -0.00073 -0.00073 -0.33794 D50 -1.47820 0.00016 0.00000 0.00722 0.00723 -1.47096 D51 1.95223 -0.00008 0.00000 -0.00096 -0.00096 1.95127 D52 -0.06092 0.00013 0.00000 0.00716 0.00716 -0.05376 D53 -2.67427 -0.00029 0.00000 -0.00347 -0.00350 -2.67778 D54 1.01830 0.00005 0.00000 -0.00153 -0.00152 1.01678 D55 -3.13163 0.00001 0.00000 -0.00306 -0.00306 -3.13469 D56 -1.10088 0.00002 0.00000 -0.00173 -0.00173 -1.10261 D57 3.02901 -0.00001 0.00000 -0.00272 -0.00271 3.02629 D58 -1.12092 -0.00005 0.00000 -0.00425 -0.00426 -1.12518 D59 0.90983 -0.00004 0.00000 -0.00292 -0.00293 0.90690 D60 0.02891 0.00000 0.00000 0.00045 0.00045 0.02936 D61 -1.94553 -0.00003 0.00000 -0.00366 -0.00367 -1.94920 D62 2.75829 0.00017 0.00000 -0.01250 -0.01253 2.74576 D63 1.55562 0.00020 0.00000 -0.00613 -0.00613 1.54950 D64 -2.72213 0.00018 0.00000 -0.00654 -0.00654 -2.72867 D65 -0.55289 0.00008 0.00000 -0.01140 -0.01140 -0.56429 D66 -3.00564 0.00017 0.00000 0.00352 0.00351 -3.00213 D67 -1.00021 0.00015 0.00000 0.00311 0.00309 -0.99712 D68 1.16903 0.00005 0.00000 -0.00175 -0.00177 1.16726 D69 -2.85412 0.00010 0.00000 0.00544 0.00546 -2.84865 D70 -0.84869 0.00008 0.00000 0.00503 0.00505 -0.84364 D71 1.32056 -0.00002 0.00000 0.00016 0.00019 1.32074 D72 -1.22948 0.00014 0.00000 0.00709 0.00709 -1.22239 D73 0.77595 0.00012 0.00000 0.00668 0.00668 0.78263 D74 2.94520 0.00002 0.00000 0.00182 0.00182 2.94701 D75 -0.03524 0.00001 0.00000 0.00732 0.00733 -0.02791 D76 2.05486 0.00011 0.00000 0.01344 0.01345 2.06831 D77 -2.19894 0.00009 0.00000 0.01293 0.01293 -2.18601 D78 -2.12939 -0.00009 0.00000 0.00316 0.00317 -2.12622 D79 -0.03928 0.00002 0.00000 0.00928 0.00928 -0.03000 D80 1.99010 -0.00001 0.00000 0.00878 0.00877 1.99887 D81 2.12609 -0.00007 0.00000 0.00336 0.00337 2.12946 D82 -2.06699 0.00004 0.00000 0.00948 0.00948 -2.05751 D83 -0.03761 0.00001 0.00000 0.00897 0.00897 -0.02864 D84 -0.06517 0.00008 0.00000 0.00392 0.00391 -0.06125 D85 1.98027 0.00004 0.00000 0.00350 0.00350 1.98377 D86 -2.09419 0.00004 0.00000 0.00392 0.00392 -2.09027 D87 0.07711 -0.00012 0.00000 -0.00676 -0.00676 0.07036 D88 -1.96511 -0.00008 0.00000 -0.00717 -0.00717 -1.97228 D89 2.10459 -0.00007 0.00000 -0.00653 -0.00653 2.09806 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.016641 0.001800 NO RMS Displacement 0.004158 0.001200 NO Predicted change in Energy=-1.649543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057088 0.578138 -0.746047 2 6 0 1.992573 -0.822468 -0.630628 3 6 0 1.021514 -1.360453 0.211228 4 6 0 -0.638671 -0.773464 -0.928366 5 6 0 -0.610007 0.620012 -1.068070 6 6 0 1.164699 1.337077 -0.002152 7 1 0 0.827751 -2.433828 0.217628 8 1 0 2.567413 -1.453142 -1.300321 9 1 0 2.676956 1.032225 -1.513293 10 1 0 -0.426174 -1.555572 -1.635509 11 1 0 -0.304838 1.262252 -1.870001 12 1 0 1.039259 2.401021 -0.195163 13 6 0 0.730937 0.883251 1.366491 14 1 0 1.452885 1.289173 2.106052 15 1 0 -0.248232 1.336277 1.621829 16 6 0 0.670004 -0.651140 1.496304 17 1 0 1.385062 -0.986143 2.276514 18 1 0 -0.330709 -0.974560 1.845625 19 8 0 -1.660319 1.188760 -0.322164 20 8 0 -1.730310 -1.129148 -0.098673 21 6 0 -2.356067 0.101607 0.347125 22 1 0 -2.206688 0.203368 1.429790 23 1 0 -3.399418 0.100931 0.004713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406833 0.000000 3 C 2.397274 1.393235 0.000000 4 C 3.021123 2.648489 2.097485 0.000000 5 C 2.686791 3.007578 2.867177 1.400755 0.000000 6 C 1.387705 2.396662 2.709741 2.926499 2.190877 7 H 3.392915 2.161673 1.090742 2.494093 3.611939 8 H 2.166506 1.084749 2.164064 3.298377 3.801040 9 H 1.085863 2.165032 3.382213 3.820476 3.342495 10 H 3.392705 2.719847 2.354635 1.075593 2.255869 11 H 2.703697 3.340689 3.601292 2.267656 1.071772 12 H 2.159247 3.389589 3.783405 3.664749 2.579542 13 C 2.512884 2.913707 2.540330 3.144344 2.791865 14 H 3.000850 3.498529 3.285872 4.223360 3.844262 15 H 3.390591 3.841217 3.297636 3.332708 2.807040 16 C 2.909168 2.510454 1.509339 2.758009 3.135325 17 H 3.469073 2.974447 2.130184 3.796312 4.212632 18 H 3.850871 3.398912 2.156078 2.798268 3.333209 19 O 3.790995 4.181364 3.738345 2.293811 1.408192 20 O 4.204557 3.773180 2.778863 1.416537 2.292241 21 C 4.571437 4.551987 3.682953 2.311293 2.306566 22 H 4.801511 4.788680 3.788367 2.995627 2.993708 23 H 5.528546 5.507258 4.660786 3.042519 3.033335 6 7 8 9 10 6 C 0.000000 7 H 3.792302 0.000000 8 H 3.382036 2.508453 0.000000 9 H 2.159492 4.292920 2.496879 0.000000 10 H 3.683225 2.403700 3.014035 4.042406 0.000000 11 H 2.377814 4.393399 3.993460 3.011852 2.830166 12 H 1.088561 4.857045 4.290827 2.508609 4.458331 13 C 1.505752 3.511734 3.992902 3.478842 4.037173 14 H 2.128349 4.221099 4.512853 3.829365 5.061889 15 H 2.152600 4.164518 4.924193 4.298623 4.359439 16 C 2.538326 2.199516 3.473396 3.989893 3.439165 17 H 3.261629 2.577867 3.796023 4.483909 4.348419 18 H 3.315748 2.474240 4.304083 4.935136 3.530578 19 O 2.846951 4.427754 5.080369 4.500583 3.283192 20 O 3.804295 2.888929 4.474300 5.108491 2.060212 21 C 3.747555 4.072087 5.419592 5.445964 3.225146 22 H 3.834319 4.199043 5.743656 5.761834 3.957292 23 H 4.728558 4.933486 6.302486 6.331980 3.778162 11 12 13 14 15 11 H 0.000000 12 H 2.430735 0.000000 13 C 3.419262 2.199421 0.000000 14 H 4.347335 2.588993 1.110375 0.000000 15 H 3.493074 2.468355 1.108693 1.769318 0.000000 16 C 3.992918 3.509002 1.541078 2.179337 2.192884 17 H 5.010452 4.207333 2.179600 2.282700 2.913742 18 H 4.337036 4.175665 2.192744 2.893703 2.323113 19 O 2.058769 2.961997 2.943297 3.949475 2.407252 20 O 3.299753 4.487975 3.500599 4.565284 3.351866 21 C 3.235782 4.136377 3.343601 4.360304 2.755404 22 H 3.953087 4.243386 3.015939 3.876697 2.270664 23 H 3.799953 5.003220 4.418857 5.419630 3.751149 16 17 18 19 20 16 C 0.000000 17 H 1.110073 0.000000 18 H 1.108175 1.769087 0.000000 19 O 3.481733 4.556059 3.338732 0.000000 20 O 2.921293 3.920141 2.400641 2.329710 0.000000 21 C 3.323304 4.347619 2.739656 1.453931 1.450885 22 H 3.001661 3.877183 2.253827 2.082994 2.082963 23 H 4.398937 5.406853 3.736658 2.077182 2.075983 21 22 23 21 C 0.000000 22 H 1.097649 0.000000 23 H 1.098102 1.861167 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 -2.041127 -0.652573 -0.721805 2 6 0 -2.002314 0.753159 -0.681911 3 6 0 -1.045648 1.353299 0.134009 4 6 0 0.630972 0.735966 -0.964758 5 6 0 0.628008 -0.663306 -1.029126 6 6 0 -1.139378 -1.353966 0.065990 7 1 0 -0.871158 2.428799 0.083298 8 1 0 -2.584680 1.336263 -1.387261 9 1 0 -2.648573 -1.158550 -1.466181 10 1 0 0.408380 1.474820 -1.714056 11 1 0 0.338763 -1.353287 -1.796562 12 1 0 -0.993870 -2.424316 -0.068714 13 6 0 -0.721285 -0.819204 1.410057 14 1 0 -1.439883 -1.197703 2.167215 15 1 0 0.264423 -1.239945 1.693881 16 6 0 -0.688526 0.720808 1.457083 17 1 0 -1.413712 1.084350 2.214845 18 1 0 0.304318 1.080713 1.792914 19 8 0 1.684239 -1.171841 -0.248887 20 8 0 1.711526 1.155634 -0.150596 21 6 0 2.356759 -0.037727 0.363826 22 1 0 2.203316 -0.083660 1.449726 23 1 0 3.401785 -0.036566 0.026562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8991264 1.0981985 1.0239882 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 383.3819022436 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001105 -0.000788 -0.000795 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538573360478E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 0.000605027 -0.001272645 -0.000580018 2 6 0.000299234 0.000861189 -0.000345211 3 6 -0.000283660 -0.000215820 0.000178822 4 6 -0.000007478 -0.001037665 -0.000023621 5 6 0.000724513 0.001171509 0.000583569 6 6 -0.001459462 0.000148168 -0.000178777 7 1 -0.000071930 0.000084436 -0.000069527 8 1 -0.000011792 0.000013708 -0.000035324 9 1 0.000027488 -0.000017454 0.000012850 10 1 0.000159953 -0.000062764 0.000306373 11 1 0.000155292 -0.000007544 -0.000110059 12 1 0.000185054 0.000129072 0.000102348 13 6 0.000031689 -0.000010883 0.000163184 14 1 -0.000078757 0.000063866 0.000038712 15 1 -0.000050455 -0.000080776 -0.000076985 16 6 0.000001904 0.000066887 -0.000088762 17 1 -0.000013208 -0.000033707 0.000004612 18 1 -0.000012074 0.000034512 -0.000010715 19 8 -0.000306679 0.000052752 0.000294194 20 8 0.000139514 0.000008437 -0.000063873 21 6 -0.000015234 0.000109574 -0.000071049 22 1 -0.000031034 -0.000007068 0.000000542 23 1 0.000012093 0.000002217 -0.000031283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459462 RMS 0.000370424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072354 RMS 0.000143229 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06890 0.00243 0.00299 0.00476 0.00516 Eigenvalues --- 0.00823 0.00872 0.01106 0.01301 0.01509 Eigenvalues --- 0.01636 0.01801 0.01883 0.01920 0.02140 Eigenvalues --- 0.02622 0.02683 0.02784 0.03027 0.03465 Eigenvalues --- 0.04301 0.05169 0.05319 0.05464 0.05690 Eigenvalues --- 0.06243 0.06422 0.06747 0.06963 0.07462 Eigenvalues --- 0.07671 0.08536 0.08936 0.09206 0.10206 Eigenvalues --- 0.10239 0.10545 0.11431 0.13758 0.20132 Eigenvalues --- 0.22202 0.23435 0.23723 0.23957 0.24461 Eigenvalues --- 0.25046 0.25076 0.25138 0.25563 0.26499 Eigenvalues --- 0.26983 0.27635 0.28252 0.30767 0.31984 Eigenvalues --- 0.32878 0.34823 0.36185 0.37421 0.42095 Eigenvalues --- 0.54302 0.56451 0.63164 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.52189 -0.45409 0.22198 0.21904 -0.18512 D62 D42 D53 A34 R16 1 -0.17925 -0.17911 0.16028 -0.15364 -0.13743 RFO step: Lambda0=9.270654964D-06 Lambda=-7.57068478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00899038 RMS(Int)= 0.00009445 Iteration 2 RMS(Cart)= 0.00008676 RMS(Int)= 0.00005498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65853 -0.00062 0.00000 -0.00156 -0.00151 2.65702 R2 2.62238 0.00107 0.00000 0.00367 0.00370 2.62608 R3 2.05198 0.00000 0.00000 -0.00043 -0.00043 2.05155 R4 2.63283 0.00053 0.00000 -0.00223 -0.00221 2.63063 R5 2.04988 0.00001 0.00000 0.00071 0.00071 2.05059 R6 3.96367 -0.00018 0.00000 0.05264 0.05250 4.01618 R7 2.06120 -0.00001 0.00000 -0.00168 -0.00169 2.05951 R8 4.44962 -0.00017 0.00000 -0.00459 -0.00458 4.44504 R9 2.85224 -0.00002 0.00000 -0.00238 -0.00235 2.84988 R10 2.64704 0.00075 0.00000 0.00072 0.00070 2.64774 R11 2.03258 -0.00002 0.00000 -0.00277 -0.00273 2.02984 R12 2.67687 -0.00014 0.00000 -0.00457 -0.00455 2.67232 R13 4.14016 -0.00058 0.00000 -0.04733 -0.04737 4.09279 R14 2.02536 0.00016 0.00000 0.00150 0.00147 2.02682 R15 2.66110 0.00030 0.00000 0.00442 0.00443 2.66553 R16 4.49342 -0.00025 0.00000 -0.02405 -0.02399 4.46942 R17 2.05708 0.00009 0.00000 0.00100 0.00100 2.05808 R18 2.84546 0.00009 0.00000 0.00157 0.00156 2.84702 R19 4.54234 -0.00014 0.00000 0.00082 0.00087 4.54321 R20 2.09830 0.00000 0.00000 -0.00052 -0.00052 2.09778 R21 2.09513 -0.00001 0.00000 0.00034 0.00034 2.09546 R22 2.91222 -0.00005 0.00000 -0.00042 -0.00040 2.91182 R23 2.09773 0.00000 0.00000 -0.00003 -0.00003 2.09770 R24 2.09415 0.00000 0.00000 0.00077 0.00077 2.09491 R25 2.74753 -0.00001 0.00000 -0.00181 -0.00185 2.74568 R26 2.74177 0.00017 0.00000 0.00151 0.00147 2.74325 R27 2.07426 0.00000 0.00000 -0.00021 -0.00021 2.07405 R28 2.07511 0.00000 0.00000 0.00021 0.00021 2.07532 A1 2.06123 -0.00005 0.00000 -0.00085 -0.00081 2.06042 A2 2.09495 0.00002 0.00000 0.00110 0.00108 2.09602 A3 2.11433 0.00004 0.00000 -0.00040 -0.00042 2.11391 A4 2.05552 0.00006 0.00000 0.00174 0.00178 2.05730 A5 2.09888 -0.00005 0.00000 -0.00080 -0.00082 2.09806 A6 2.11518 0.00000 0.00000 -0.00066 -0.00068 2.11450 A7 1.68636 0.00001 0.00000 -0.01033 -0.01035 1.67601 A8 2.10291 0.00001 0.00000 0.00183 0.00177 2.10467 A9 1.55741 0.00001 0.00000 -0.00917 -0.00908 1.54833 A10 2.08900 0.00005 0.00000 0.00608 0.00589 2.09488 A11 1.70922 0.00002 0.00000 0.00274 0.00272 1.71194 A12 1.71806 -0.00008 0.00000 -0.01553 -0.01540 1.70266 A13 1.99995 -0.00003 0.00000 0.00252 0.00246 2.00241 A14 2.16944 -0.00007 0.00000 -0.01558 -0.01567 2.15376 A15 1.89272 -0.00006 0.00000 -0.00418 -0.00418 1.88853 A16 1.79412 0.00009 0.00000 0.00129 0.00129 1.79541 A17 2.28333 0.00008 0.00000 0.01229 0.01200 2.29533 A18 1.90073 -0.00010 0.00000 0.00285 0.00279 1.90352 A19 1.93344 0.00002 0.00000 0.00481 0.00449 1.93793 A20 1.86884 -0.00003 0.00000 0.00439 0.00432 1.87315 A21 2.31389 -0.00019 0.00000 -0.00580 -0.00589 2.30800 A22 1.91102 -0.00006 0.00000 -0.00282 -0.00284 1.90818 A23 1.78675 0.00009 0.00000 0.00691 0.00695 1.79370 A24 1.94623 0.00018 0.00000 -0.00185 -0.00198 1.94426 A25 1.65199 0.00005 0.00000 0.01095 0.01095 1.66294 A26 1.52991 -0.00001 0.00000 0.00871 0.00870 1.53861 A27 2.11016 0.00006 0.00000 -0.00269 -0.00272 2.10744 A28 2.10327 -0.00007 0.00000 -0.00149 -0.00161 2.10166 A29 1.71154 0.00000 0.00000 0.00043 0.00042 1.71196 A30 1.68125 0.00000 0.00000 0.00465 0.00469 1.68594 A31 1.39007 0.00001 0.00000 -0.00178 -0.00178 1.38829 A32 2.12526 0.00009 0.00000 0.00768 0.00770 2.13296 A33 2.00705 -0.00001 0.00000 -0.00194 -0.00195 2.00510 A34 1.43224 0.00000 0.00000 0.02645 0.02649 1.45873 A35 1.88380 0.00005 0.00000 0.00103 0.00101 1.88481 A36 1.91835 -0.00003 0.00000 -0.00099 -0.00099 1.91736 A37 1.96930 -0.00001 0.00000 -0.00001 0.00001 1.96931 A38 1.84570 0.00000 0.00000 -0.00020 -0.00019 1.84551 A39 1.91090 -0.00004 0.00000 0.00206 0.00205 1.91295 A40 1.93106 0.00004 0.00000 -0.00180 -0.00180 1.92926 A41 1.96815 0.00008 0.00000 0.00086 0.00091 1.96906 A42 1.88239 -0.00004 0.00000 0.00086 0.00085 1.88324 A43 1.91935 -0.00001 0.00000 -0.00106 -0.00108 1.91827 A44 1.91156 -0.00002 0.00000 0.00133 0.00131 1.91288 A45 1.93140 -0.00003 0.00000 -0.00187 -0.00188 1.92952 A46 1.84633 0.00001 0.00000 -0.00010 -0.00009 1.84624 A47 1.87418 -0.00008 0.00000 0.00031 0.00033 1.87451 A48 1.87480 0.00008 0.00000 0.00009 0.00010 1.87490 A49 1.86133 0.00016 0.00000 0.00051 0.00046 1.86179 A50 1.89611 -0.00003 0.00000 0.00097 0.00099 1.89709 A51 1.88766 -0.00005 0.00000 0.00048 0.00049 1.88815 A52 1.89971 -0.00004 0.00000 -0.00121 -0.00119 1.89852 A53 1.88963 -0.00004 0.00000 -0.00054 -0.00053 1.88909 A54 2.02298 0.00000 0.00000 -0.00015 -0.00015 2.02282 D1 0.01553 -0.00005 0.00000 -0.00974 -0.00973 0.00579 D2 2.98275 0.00000 0.00000 -0.00801 -0.00800 2.97474 D3 -2.95762 -0.00010 0.00000 -0.00867 -0.00867 -2.96629 D4 0.00960 -0.00006 0.00000 -0.00694 -0.00694 0.00266 D5 -1.14734 -0.00006 0.00000 -0.00715 -0.00718 -1.15452 D6 -1.59806 -0.00011 0.00000 -0.01014 -0.01017 -1.60823 D7 -2.93252 -0.00010 0.00000 -0.01398 -0.01398 -2.94650 D8 0.60069 -0.00004 0.00000 0.00475 0.00475 0.60545 D9 1.82385 -0.00001 0.00000 -0.00808 -0.00810 1.81575 D10 1.37313 -0.00006 0.00000 -0.01107 -0.01109 1.36204 D11 0.03867 -0.00005 0.00000 -0.01492 -0.01490 0.02377 D12 -2.71130 0.00001 0.00000 0.00382 0.00383 -2.70747 D13 1.17282 0.00001 0.00000 -0.00815 -0.00808 1.16473 D14 2.97522 0.00004 0.00000 -0.01095 -0.01095 2.96427 D15 1.63027 0.00002 0.00000 -0.00828 -0.00835 1.62192 D16 -0.63647 0.00008 0.00000 0.01495 0.01499 -0.62147 D17 -1.79269 -0.00003 0.00000 -0.00988 -0.00982 -1.80251 D18 0.00971 0.00000 0.00000 -0.01268 -0.01268 -0.00297 D19 -1.33523 -0.00002 0.00000 -0.01001 -0.01009 -1.34532 D20 2.68121 0.00004 0.00000 0.01322 0.01326 2.69447 D21 -1.01754 -0.00006 0.00000 0.00054 0.00045 -1.01709 D22 -3.02836 0.00004 0.00000 -0.00158 -0.00161 -3.02997 D23 3.13405 -0.00007 0.00000 0.00049 0.00047 3.13452 D24 1.12323 0.00002 0.00000 -0.00164 -0.00159 1.12164 D25 1.10166 -0.00003 0.00000 0.00079 0.00080 1.10246 D26 -0.90917 0.00007 0.00000 -0.00133 -0.00126 -0.91042 D27 0.61426 -0.00004 0.00000 -0.01621 -0.01624 0.59802 D28 -1.49866 -0.00004 0.00000 -0.01902 -0.01905 -1.51771 D29 2.77901 -0.00003 0.00000 -0.01882 -0.01885 2.76016 D30 -1.17709 -0.00001 0.00000 0.00391 0.00395 -1.17315 D31 2.99317 -0.00002 0.00000 0.00110 0.00114 2.99431 D32 0.98766 -0.00001 0.00000 0.00130 0.00134 0.98900 D33 -2.97101 0.00001 0.00000 0.00798 0.00801 -2.96301 D34 1.19925 0.00001 0.00000 0.00517 0.00520 1.20445 D35 -0.80626 0.00002 0.00000 0.00536 0.00540 -0.80086 D36 -1.33585 -0.00003 0.00000 0.00550 0.00543 -1.33042 D37 2.83441 -0.00004 0.00000 0.00269 0.00263 2.83704 D38 0.82890 -0.00003 0.00000 0.00289 0.00283 0.83173 D39 -0.00015 0.00001 0.00000 0.00056 0.00062 0.00047 D40 1.76497 0.00004 0.00000 0.01575 0.01571 1.78069 D41 -1.92482 -0.00006 0.00000 -0.00828 -0.00823 -1.93305 D42 -1.85936 0.00002 0.00000 0.03757 0.03768 -1.82168 D43 -0.09423 0.00005 0.00000 0.05276 0.05277 -0.04146 D44 2.49916 -0.00004 0.00000 0.02873 0.02883 2.52799 D45 1.93997 0.00003 0.00000 0.00139 0.00141 1.94137 D46 -2.57809 0.00006 0.00000 0.01658 0.01650 -2.56159 D47 0.01530 -0.00004 0.00000 -0.00745 -0.00744 0.00786 D48 2.33757 -0.00005 0.00000 -0.02901 -0.02917 2.30841 D49 -0.33794 -0.00001 0.00000 0.00179 0.00174 -0.33620 D50 -1.47096 -0.00008 0.00000 0.00720 0.00723 -1.46373 D51 1.95127 -0.00002 0.00000 0.00954 0.00950 1.96077 D52 -0.05376 0.00005 0.00000 0.01249 0.01248 -0.04128 D53 -2.67778 0.00002 0.00000 -0.01919 -0.01909 -2.69686 D54 1.01678 -0.00007 0.00000 -0.00122 -0.00123 1.01556 D55 -3.13469 0.00000 0.00000 -0.00151 -0.00151 -3.13620 D56 -1.10261 -0.00001 0.00000 -0.00243 -0.00243 -1.10504 D57 3.02629 -0.00011 0.00000 0.00038 0.00040 3.02669 D58 -1.12518 -0.00004 0.00000 0.00009 0.00012 -1.12506 D59 0.90690 -0.00005 0.00000 -0.00083 -0.00080 0.90610 D60 0.02936 0.00001 0.00000 -0.00058 -0.00060 0.02877 D61 -1.94920 0.00003 0.00000 -0.00775 -0.00770 -1.95691 D62 2.74576 -0.00017 0.00000 -0.02048 -0.02048 2.72528 D63 1.54950 0.00003 0.00000 -0.00321 -0.00322 1.54628 D64 -2.72867 0.00004 0.00000 -0.00340 -0.00341 -2.73208 D65 -0.56429 0.00006 0.00000 -0.00650 -0.00649 -0.57078 D66 -3.00213 0.00008 0.00000 0.01225 0.01225 -2.98989 D67 -0.99712 0.00009 0.00000 0.01205 0.01205 -0.98506 D68 1.16726 0.00011 0.00000 0.00896 0.00897 1.17624 D69 -2.84865 0.00003 0.00000 0.01433 0.01434 -2.83432 D70 -0.84364 0.00004 0.00000 0.01413 0.01414 -0.82950 D71 1.32074 0.00006 0.00000 0.01104 0.01106 1.33181 D72 -1.22239 0.00008 0.00000 0.01464 0.01464 -1.20774 D73 0.78263 0.00009 0.00000 0.01445 0.01445 0.79708 D74 2.94701 0.00011 0.00000 0.01135 0.01137 2.95838 D75 -0.02791 0.00002 0.00000 0.01220 0.01218 -0.01573 D76 2.06831 0.00002 0.00000 0.01478 0.01477 2.08308 D77 -2.18601 0.00000 0.00000 0.01436 0.01435 -2.17166 D78 -2.12622 0.00000 0.00000 0.00947 0.00947 -2.11675 D79 -0.03000 0.00000 0.00000 0.01205 0.01205 -0.01794 D80 1.99887 -0.00002 0.00000 0.01164 0.01163 2.01050 D81 2.12946 0.00000 0.00000 0.00953 0.00953 2.13899 D82 -2.05751 0.00000 0.00000 0.01211 0.01212 -2.04539 D83 -0.02864 -0.00001 0.00000 0.01170 0.01170 -0.01694 D84 -0.06125 0.00002 0.00000 0.00817 0.00817 -0.05309 D85 1.98377 0.00005 0.00000 0.00752 0.00752 1.99129 D86 -2.09027 0.00000 0.00000 0.00830 0.00831 -2.08196 D87 0.07036 -0.00003 0.00000 -0.01260 -0.01259 0.05777 D88 -1.97228 -0.00006 0.00000 -0.01340 -0.01338 -1.98566 D89 2.09806 -0.00002 0.00000 -0.01204 -0.01204 2.08601 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.036021 0.001800 NO RMS Displacement 0.009019 0.001200 NO Predicted change in Energy=-3.403690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054126 0.573740 -0.752135 2 6 0 1.998843 -0.826052 -0.631859 3 6 0 1.040389 -1.368807 0.219396 4 6 0 -0.644116 -0.764332 -0.926823 5 6 0 -0.606475 0.630093 -1.058402 6 6 0 1.154753 1.329513 -0.009778 7 1 0 0.846029 -2.441176 0.223763 8 1 0 2.572840 -1.454957 -1.304540 9 1 0 2.670053 1.030138 -1.520862 10 1 0 -0.413636 -1.551363 -1.620545 11 1 0 -0.309623 1.270316 -1.866085 12 1 0 1.033084 2.395006 -0.199615 13 6 0 0.729656 0.877604 1.363122 14 1 0 1.450750 1.291226 2.098823 15 1 0 -0.251933 1.325044 1.619788 16 6 0 0.676297 -0.656440 1.497799 17 1 0 1.385268 -0.985938 2.285846 18 1 0 -0.326751 -0.982517 1.839150 19 8 0 -1.659930 1.198123 -0.311950 20 8 0 -1.733219 -1.120846 -0.098264 21 6 0 -2.363138 0.109595 0.345070 22 1 0 -2.225750 0.205928 1.429707 23 1 0 -3.402811 0.110277 -0.008694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406037 0.000000 3 C 2.396878 1.392068 0.000000 4 C 3.016863 2.660084 2.125269 0.000000 5 C 2.678764 3.014960 2.887998 1.401124 0.000000 6 C 1.389662 2.397068 2.710449 2.908795 2.165809 7 H 3.391400 2.160948 1.089848 2.521148 3.631309 8 H 2.165600 1.085124 2.162917 3.311864 3.809995 9 H 1.085636 2.164784 3.382194 3.815326 3.333098 10 H 3.370467 2.706221 2.352212 1.074146 2.260960 11 H 2.704332 3.353668 3.624463 2.265808 1.072547 12 H 2.159819 3.390389 3.787072 3.650102 2.557458 13 C 2.514134 2.914314 2.539887 3.134813 2.776741 14 H 3.001135 3.498556 3.282745 4.215248 3.825879 15 H 3.392401 3.842280 3.299701 3.317307 2.789509 16 C 2.911007 2.512636 1.508093 2.762956 3.136054 17 H 3.479841 2.985807 2.129729 3.806410 4.214570 18 H 3.847762 3.396874 2.154506 2.792657 3.327847 19 O 3.791812 4.193596 3.763401 2.293726 1.410538 20 O 4.200376 3.781523 2.802730 1.414128 2.292860 21 C 4.575097 4.566914 3.712878 2.310085 2.307924 22 H 4.817994 4.812715 3.822605 2.999368 2.998776 23 H 5.526813 5.517510 4.688469 3.036165 3.031763 6 7 8 9 10 6 C 0.000000 7 H 3.790507 0.000000 8 H 3.382403 2.508030 0.000000 9 H 2.160817 4.291945 2.496386 0.000000 10 H 3.654293 2.404162 3.004695 4.022837 0.000000 11 H 2.365117 4.413407 4.006375 3.009208 2.834250 12 H 1.089090 4.858280 4.291145 2.507633 4.436876 13 C 1.506580 3.510837 3.994319 3.479334 4.013635 14 H 2.129620 4.220469 4.514807 3.828444 5.038844 15 H 2.152735 4.163990 4.925387 4.299843 4.335853 16 C 2.538842 2.199376 3.476723 3.991481 3.422413 17 H 3.268691 2.580830 3.810666 4.495137 4.337702 18 H 3.310419 2.472362 4.302745 4.931662 3.507225 19 O 2.833904 4.450990 5.093173 4.498715 3.290189 20 O 3.788466 2.915388 4.484292 5.102874 2.060094 21 C 3.740277 4.101206 5.434419 5.446293 3.228464 22 H 3.842182 4.230518 5.767245 5.775297 3.959276 23 H 4.717831 4.961510 6.311702 6.325541 3.780778 11 12 13 14 15 11 H 0.000000 12 H 2.417626 0.000000 13 C 3.414982 2.199255 0.000000 14 H 4.338185 2.583717 1.110098 0.000000 15 H 3.486780 2.471095 1.108871 1.769109 0.000000 16 C 4.000018 3.509962 1.540869 2.180461 2.191523 17 H 5.020146 4.210977 2.180375 2.285769 2.909415 18 H 4.336394 4.172933 2.191494 2.897731 2.319171 19 O 2.060068 2.949148 2.935765 3.936601 2.393779 20 O 3.296888 4.474810 3.492163 4.558831 3.335909 21 C 3.233172 4.129662 3.345391 4.360923 2.749439 22 H 3.958119 4.250500 3.031502 3.891303 2.276951 23 H 3.789908 4.993356 4.421306 5.421561 3.749086 16 17 18 19 20 16 C 0.000000 17 H 1.110057 0.000000 18 H 1.108581 1.769338 0.000000 19 O 3.488918 4.559813 3.340627 0.000000 20 O 2.927261 3.927740 2.398095 2.329947 0.000000 21 C 3.339724 4.360889 2.751700 1.452952 1.451664 22 H 3.028232 3.897816 2.277332 2.082780 2.082694 23 H 4.415484 5.421467 3.751116 2.076778 2.076349 21 22 23 21 C 0.000000 22 H 1.097540 0.000000 23 H 1.098212 1.861080 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 -2.032855 -0.684444 -0.709238 2 6 0 -2.017599 0.721449 -0.696104 3 6 0 -1.078039 1.354612 0.112713 4 6 0 0.627128 0.712656 -0.981390 5 6 0 0.629398 -0.688248 -1.006177 6 6 0 -1.115251 -1.355487 0.090052 7 1 0 -0.914079 2.429285 0.035492 8 1 0 -2.606632 1.280620 -1.415729 9 1 0 -2.632773 -1.215493 -1.441830 10 1 0 0.377082 1.437599 -1.733535 11 1 0 0.353764 -1.396401 -1.763080 12 1 0 -0.962815 -2.428460 -0.017689 13 6 0 -0.708206 -0.788259 1.425099 14 1 0 -1.420056 -1.164913 2.189113 15 1 0 0.284673 -1.186699 1.716703 16 6 0 -0.698721 0.752485 1.442339 17 1 0 -1.419647 1.120820 2.201826 18 1 0 0.293435 1.132063 1.759354 19 8 0 1.695700 -1.167473 -0.216898 20 8 0 1.702631 1.162184 -0.180779 21 6 0 2.365416 -0.012429 0.356184 22 1 0 2.226770 -0.029620 1.444796 23 1 0 3.406002 -0.010503 0.005120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013931 1.0963295 1.0214275 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 383.3018942494 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011624 -0.000652 -0.004484 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542112966235E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.000146799 0.000598891 0.000087705 2 6 -0.000464274 -0.000590278 0.000448005 3 6 0.000683816 0.000282970 -0.000019639 4 6 -0.000540335 0.000463419 -0.000576344 5 6 0.000175011 -0.000699461 0.000033811 6 6 0.000092386 -0.000154543 -0.000116932 7 1 -0.000090525 -0.000027398 -0.000050433 8 1 -0.000000869 0.000004768 0.000001385 9 1 -0.000012026 0.000006547 0.000004737 10 1 -0.000080947 -0.000007283 -0.000033787 11 1 -0.000034026 0.000005759 -0.000066827 12 1 0.000049733 0.000059362 0.000026353 13 6 -0.000027609 0.000057953 0.000075966 14 1 0.000032182 -0.000039793 -0.000006284 15 1 0.000028374 0.000038942 0.000031924 16 6 -0.000019100 -0.000045462 0.000045744 17 1 0.000019838 0.000034596 0.000009805 18 1 0.000034015 -0.000024149 0.000021088 19 8 0.000065325 0.000085870 0.000026200 20 8 0.000187229 -0.000060314 -0.000026137 21 6 0.000047977 0.000010034 0.000067987 22 1 -0.000000112 0.000007011 0.000012802 23 1 0.000000733 -0.000007440 0.000002870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699461 RMS 0.000216084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599825 RMS 0.000083476 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06347 0.00177 0.00280 0.00474 0.00511 Eigenvalues --- 0.00819 0.00855 0.01064 0.01290 0.01451 Eigenvalues --- 0.01598 0.01773 0.01871 0.01920 0.02127 Eigenvalues --- 0.02622 0.02704 0.02785 0.03030 0.03464 Eigenvalues --- 0.04287 0.05180 0.05317 0.05459 0.05689 Eigenvalues --- 0.06242 0.06423 0.06746 0.06959 0.07461 Eigenvalues --- 0.07672 0.08536 0.08934 0.09207 0.10208 Eigenvalues --- 0.10246 0.10545 0.11432 0.13758 0.20151 Eigenvalues --- 0.22229 0.23431 0.23723 0.23957 0.24466 Eigenvalues --- 0.25046 0.25075 0.25138 0.25566 0.26501 Eigenvalues --- 0.26983 0.27635 0.28256 0.30776 0.31980 Eigenvalues --- 0.32879 0.34823 0.36266 0.37455 0.42115 Eigenvalues --- 0.54302 0.56442 0.63282 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.50819 -0.46810 0.21533 0.21241 -0.19059 D42 D62 D53 A34 D48 1 -0.18747 -0.17316 0.16211 -0.15911 0.13995 RFO step: Lambda0=1.881504877D-06 Lambda=-2.01285116D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373533 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00001456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 0.00034 0.00000 -0.00012 -0.00012 2.65691 R2 2.62608 -0.00038 0.00000 0.00146 0.00146 2.62754 R3 2.05155 -0.00001 0.00000 -0.00034 -0.00034 2.05121 R4 2.63063 -0.00060 0.00000 -0.00125 -0.00125 2.62938 R5 2.05059 0.00000 0.00000 0.00025 0.00025 2.05084 R6 4.01618 0.00016 0.00000 0.01962 0.01960 4.03578 R7 2.05951 0.00002 0.00000 -0.00024 -0.00024 2.05927 R8 4.44504 0.00020 0.00000 0.00957 0.00958 4.45462 R9 2.84988 0.00007 0.00000 -0.00063 -0.00063 2.84925 R10 2.64774 -0.00040 0.00000 0.00014 0.00016 2.64790 R11 2.02984 -0.00009 0.00000 -0.00095 -0.00095 2.02889 R12 2.67232 -0.00013 0.00000 -0.00235 -0.00234 2.66998 R13 4.09279 0.00007 0.00000 -0.02606 -0.02606 4.06672 R14 2.02682 0.00004 0.00000 0.00092 0.00092 2.02774 R15 2.66553 0.00000 0.00000 0.00230 0.00230 2.66783 R16 4.46942 0.00003 0.00000 -0.00321 -0.00320 4.46622 R17 2.05808 0.00005 0.00000 0.00068 0.00068 2.05876 R18 2.84702 0.00005 0.00000 0.00099 0.00099 2.84802 R19 4.54321 0.00007 0.00000 0.00432 0.00433 4.54754 R20 2.09778 0.00000 0.00000 -0.00012 -0.00012 2.09766 R21 2.09546 0.00000 0.00000 -0.00013 -0.00013 2.09533 R22 2.91182 0.00003 0.00000 0.00012 0.00012 2.91194 R23 2.09770 0.00001 0.00000 0.00009 0.00009 2.09779 R24 2.09491 -0.00002 0.00000 -0.00005 -0.00005 2.09487 R25 2.74568 -0.00001 0.00000 -0.00056 -0.00058 2.74511 R26 2.74325 0.00000 0.00000 0.00086 0.00085 2.74410 R27 2.07405 0.00001 0.00000 -0.00003 -0.00003 2.07402 R28 2.07532 0.00000 0.00000 0.00005 0.00005 2.07537 A1 2.06042 -0.00006 0.00000 -0.00121 -0.00121 2.05921 A2 2.09602 0.00004 0.00000 0.00081 0.00081 2.09683 A3 2.11391 0.00002 0.00000 0.00028 0.00028 2.11419 A4 2.05730 0.00006 0.00000 0.00064 0.00065 2.05795 A5 2.09806 -0.00003 0.00000 -0.00055 -0.00056 2.09750 A6 2.11450 -0.00003 0.00000 0.00004 0.00003 2.11453 A7 1.67601 -0.00003 0.00000 -0.00509 -0.00509 1.67092 A8 2.10467 -0.00001 0.00000 0.00101 0.00099 2.10567 A9 1.54833 0.00001 0.00000 -0.00387 -0.00387 1.54446 A10 2.09488 0.00002 0.00000 0.00148 0.00147 2.09635 A11 1.71194 -0.00006 0.00000 -0.00274 -0.00274 1.70919 A12 1.70266 0.00007 0.00000 -0.00040 -0.00039 1.70226 A13 2.00241 0.00001 0.00000 0.00106 0.00106 2.00346 A14 2.15376 0.00002 0.00000 -0.00188 -0.00188 2.15189 A15 1.88853 -0.00007 0.00000 -0.00750 -0.00749 1.88104 A16 1.79541 -0.00013 0.00000 -0.00451 -0.00451 1.79090 A17 2.29533 0.00007 0.00000 0.00414 0.00409 2.29942 A18 1.90352 0.00009 0.00000 0.00201 0.00196 1.90548 A19 1.93793 -0.00008 0.00000 0.00330 0.00324 1.94116 A20 1.87315 0.00013 0.00000 0.00764 0.00764 1.88079 A21 2.30800 0.00001 0.00000 -0.00401 -0.00409 2.30390 A22 1.90818 0.00005 0.00000 -0.00177 -0.00176 1.90642 A23 1.79370 -0.00017 0.00000 -0.00569 -0.00569 1.78801 A24 1.94426 -0.00004 0.00000 -0.00205 -0.00211 1.94215 A25 1.66294 -0.00008 0.00000 0.00108 0.00106 1.66400 A26 1.53861 -0.00006 0.00000 0.00038 0.00041 1.53902 A27 2.10744 -0.00002 0.00000 -0.00129 -0.00131 2.10613 A28 2.10166 0.00003 0.00000 -0.00133 -0.00136 2.10030 A29 1.71196 0.00006 0.00000 0.00295 0.00296 1.71493 A30 1.68594 0.00005 0.00000 0.00640 0.00642 1.69236 A31 1.38829 0.00004 0.00000 0.00228 0.00228 1.39057 A32 2.13296 0.00005 0.00000 0.00728 0.00726 2.14022 A33 2.00510 -0.00002 0.00000 -0.00142 -0.00144 2.00366 A34 1.45873 0.00001 0.00000 0.00482 0.00482 1.46354 A35 1.88481 0.00001 0.00000 0.00016 0.00016 1.88497 A36 1.91736 0.00003 0.00000 -0.00013 -0.00013 1.91723 A37 1.96931 -0.00006 0.00000 -0.00046 -0.00045 1.96886 A38 1.84551 -0.00001 0.00000 -0.00007 -0.00007 1.84544 A39 1.91295 0.00002 0.00000 0.00028 0.00028 1.91323 A40 1.92926 0.00001 0.00000 0.00024 0.00024 1.92950 A41 1.96906 -0.00002 0.00000 -0.00012 -0.00012 1.96894 A42 1.88324 0.00002 0.00000 0.00032 0.00032 1.88356 A43 1.91827 0.00000 0.00000 -0.00009 -0.00009 1.91818 A44 1.91288 0.00000 0.00000 -0.00012 -0.00012 1.91276 A45 1.92952 0.00000 0.00000 0.00011 0.00011 1.92963 A46 1.84624 -0.00001 0.00000 -0.00009 -0.00010 1.84615 A47 1.87451 -0.00005 0.00000 0.00011 0.00012 1.87462 A48 1.87490 -0.00002 0.00000 -0.00043 -0.00041 1.87450 A49 1.86179 -0.00006 0.00000 0.00027 0.00025 1.86204 A50 1.89709 0.00001 0.00000 0.00061 0.00062 1.89771 A51 1.88815 0.00002 0.00000 0.00008 0.00008 1.88823 A52 1.89852 0.00003 0.00000 -0.00036 -0.00035 1.89816 A53 1.88909 0.00000 0.00000 -0.00051 -0.00051 1.88858 A54 2.02282 0.00000 0.00000 -0.00006 -0.00006 2.02276 D1 0.00579 0.00000 0.00000 -0.00435 -0.00435 0.00145 D2 2.97474 -0.00001 0.00000 -0.00355 -0.00355 2.97119 D3 -2.96629 0.00002 0.00000 -0.00359 -0.00359 -2.96988 D4 0.00266 0.00001 0.00000 -0.00279 -0.00279 -0.00013 D5 -1.15452 0.00003 0.00000 -0.00252 -0.00253 -1.15705 D6 -1.60823 0.00002 0.00000 -0.00326 -0.00325 -1.61148 D7 -2.94650 0.00001 0.00000 -0.00641 -0.00641 -2.95291 D8 0.60545 0.00004 0.00000 0.00541 0.00540 0.61085 D9 1.81575 0.00001 0.00000 -0.00324 -0.00325 1.81250 D10 1.36204 0.00000 0.00000 -0.00398 -0.00397 1.35807 D11 0.02377 -0.00001 0.00000 -0.00712 -0.00713 0.01664 D12 -2.70747 0.00002 0.00000 0.00469 0.00468 -2.70279 D13 1.16473 0.00003 0.00000 -0.00002 -0.00002 1.16471 D14 2.96427 -0.00006 0.00000 -0.00624 -0.00625 2.95802 D15 1.62192 0.00000 0.00000 -0.00123 -0.00123 1.62069 D16 -0.62147 -0.00004 0.00000 0.00323 0.00323 -0.61824 D17 -1.80251 0.00005 0.00000 -0.00076 -0.00076 -1.80327 D18 -0.00297 -0.00005 0.00000 -0.00699 -0.00699 -0.00997 D19 -1.34532 0.00001 0.00000 -0.00198 -0.00198 -1.34730 D20 2.69447 -0.00002 0.00000 0.00249 0.00249 2.69696 D21 -1.01709 -0.00002 0.00000 -0.00004 -0.00004 -1.01712 D22 -3.02997 -0.00003 0.00000 0.00289 0.00287 -3.02710 D23 3.13452 0.00002 0.00000 0.00069 0.00069 3.13521 D24 1.12164 0.00001 0.00000 0.00362 0.00360 1.12524 D25 1.10246 0.00000 0.00000 0.00029 0.00029 1.10274 D26 -0.91042 0.00000 0.00000 0.00321 0.00319 -0.90723 D27 0.59802 0.00004 0.00000 -0.00364 -0.00364 0.59438 D28 -1.51771 0.00003 0.00000 -0.00363 -0.00363 -1.52134 D29 2.76016 0.00003 0.00000 -0.00364 -0.00365 2.75652 D30 -1.17315 0.00002 0.00000 0.00225 0.00225 -1.17089 D31 2.99431 0.00002 0.00000 0.00226 0.00226 2.99657 D32 0.98900 0.00002 0.00000 0.00224 0.00225 0.99125 D33 -2.96301 0.00005 0.00000 0.00529 0.00529 -2.95772 D34 1.20445 0.00005 0.00000 0.00530 0.00530 1.20975 D35 -0.80086 0.00005 0.00000 0.00528 0.00528 -0.79558 D36 -1.33042 0.00000 0.00000 0.00233 0.00233 -1.32809 D37 2.83704 -0.00001 0.00000 0.00234 0.00234 2.83938 D38 0.83173 -0.00001 0.00000 0.00233 0.00232 0.83405 D39 0.00047 -0.00001 0.00000 -0.00123 -0.00124 -0.00078 D40 1.78069 0.00009 0.00000 0.01963 0.01960 1.80029 D41 -1.93305 0.00011 0.00000 0.00241 0.00241 -1.93065 D42 -1.82168 -0.00004 0.00000 0.00983 0.00984 -1.81184 D43 -0.04146 0.00006 0.00000 0.03069 0.03069 -0.01077 D44 2.52799 0.00007 0.00000 0.01347 0.01349 2.54147 D45 1.94137 -0.00015 0.00000 -0.00924 -0.00926 1.93212 D46 -2.56159 -0.00006 0.00000 0.01162 0.01159 -2.55000 D47 0.00786 -0.00004 0.00000 -0.00560 -0.00561 0.00225 D48 2.30841 -0.00006 0.00000 -0.01368 -0.01372 2.29469 D49 -0.33620 0.00003 0.00000 0.00090 0.00090 -0.33531 D50 -1.46373 0.00010 0.00000 0.00533 0.00534 -1.45838 D51 1.96077 -0.00009 0.00000 -0.00405 -0.00405 1.95672 D52 -0.04128 0.00003 0.00000 0.00582 0.00582 -0.03546 D53 -2.69686 -0.00011 0.00000 -0.00951 -0.00952 -2.70639 D54 1.01556 0.00001 0.00000 0.00223 0.00225 1.01780 D55 -3.13620 -0.00001 0.00000 0.00173 0.00173 -3.13446 D56 -1.10504 -0.00001 0.00000 0.00224 0.00226 -1.10277 D57 3.02669 0.00004 0.00000 0.00072 0.00072 3.02741 D58 -1.12506 0.00001 0.00000 0.00022 0.00021 -1.12485 D59 0.90610 0.00001 0.00000 0.00073 0.00073 0.90683 D60 0.02877 0.00004 0.00000 0.00311 0.00311 0.03188 D61 -1.95691 -0.00004 0.00000 -0.00210 -0.00210 -1.95901 D62 2.72528 0.00006 0.00000 -0.01101 -0.01102 2.71426 D63 1.54628 -0.00002 0.00000 -0.00553 -0.00553 1.54075 D64 -2.73208 -0.00001 0.00000 -0.00559 -0.00559 -2.73767 D65 -0.57078 -0.00002 0.00000 -0.00570 -0.00570 -0.57648 D66 -2.98989 -0.00007 0.00000 -0.00061 -0.00063 -2.99051 D67 -0.98506 -0.00006 0.00000 -0.00067 -0.00069 -0.98575 D68 1.17624 -0.00007 0.00000 -0.00078 -0.00080 1.17544 D69 -2.83432 -0.00004 0.00000 -0.00004 -0.00001 -2.83433 D70 -0.82950 -0.00004 0.00000 -0.00009 -0.00007 -0.82957 D71 1.33181 -0.00004 0.00000 -0.00021 -0.00018 1.33162 D72 -1.20774 0.00001 0.00000 0.00560 0.00559 -1.20215 D73 0.79708 0.00002 0.00000 0.00554 0.00553 0.80261 D74 2.95838 0.00001 0.00000 0.00543 0.00542 2.96380 D75 -0.01573 -0.00001 0.00000 0.00477 0.00477 -0.01097 D76 2.08308 0.00000 0.00000 0.00500 0.00501 2.08808 D77 -2.17166 0.00000 0.00000 0.00488 0.00488 -2.16678 D78 -2.11675 0.00000 0.00000 0.00467 0.00467 -2.11208 D79 -0.01794 0.00001 0.00000 0.00491 0.00491 -0.01303 D80 2.01050 0.00000 0.00000 0.00479 0.00479 2.01529 D81 2.13899 -0.00001 0.00000 0.00445 0.00445 2.14344 D82 -2.04539 0.00001 0.00000 0.00469 0.00469 -2.04070 D83 -0.01694 0.00000 0.00000 0.00456 0.00457 -0.01238 D84 -0.05309 -0.00002 0.00000 0.00049 0.00048 -0.05260 D85 1.99129 -0.00001 0.00000 0.00052 0.00052 1.99181 D86 -2.08196 0.00000 0.00000 0.00091 0.00091 -2.08105 D87 0.05777 -0.00001 0.00000 -0.00384 -0.00383 0.05393 D88 -1.98566 0.00000 0.00000 -0.00452 -0.00452 -1.99018 D89 2.08601 -0.00001 0.00000 -0.00386 -0.00386 2.08215 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.016536 0.001800 NO RMS Displacement 0.003731 0.001200 NO Predicted change in Energy=-9.173800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049956 0.573652 -0.752687 2 6 0 1.998192 -0.826069 -0.630762 3 6 0 1.043803 -1.370668 0.222799 4 6 0 -0.646829 -0.764109 -0.932545 5 6 0 -0.600396 0.630609 -1.059011 6 6 0 1.146003 1.326954 -0.011936 7 1 0 0.847625 -2.442583 0.224999 8 1 0 2.572860 -1.453950 -1.304041 9 1 0 2.665213 1.031433 -1.520871 10 1 0 -0.411999 -1.552673 -1.622274 11 1 0 -0.311154 1.268675 -1.871790 12 1 0 1.026100 2.393403 -0.199573 13 6 0 0.726367 0.875963 1.363521 14 1 0 1.449034 1.291927 2.096253 15 1 0 -0.255128 1.321913 1.622819 16 6 0 0.676466 -0.658121 1.499776 17 1 0 1.385101 -0.984965 2.289296 18 1 0 -0.326216 -0.986327 1.840084 19 8 0 -1.652087 1.200736 -0.309377 20 8 0 -1.732310 -1.118785 -0.100559 21 6 0 -2.358037 0.113250 0.345750 22 1 0 -2.219961 0.206348 1.430568 23 1 0 -3.397895 0.117562 -0.007525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405975 0.000000 3 C 2.396726 1.391406 0.000000 4 C 3.015726 2.662902 2.135643 0.000000 5 C 2.668604 3.009646 2.889903 1.401209 0.000000 6 C 1.390434 2.396806 2.709744 2.904189 2.152017 7 H 3.391039 2.160845 1.089721 2.527958 3.631798 8 H 2.165315 1.085257 2.162450 3.313652 3.804600 9 H 1.085454 2.165069 3.382225 3.813098 3.322375 10 H 3.367293 2.705562 2.357282 1.073641 2.262626 11 H 2.703755 3.355768 3.631714 2.264303 1.073033 12 H 2.160025 3.390559 3.787736 3.647715 2.547856 13 C 2.514282 2.914038 2.539560 3.138060 2.772934 14 H 2.998914 3.496297 3.280771 4.218240 3.820105 15 H 3.393572 3.843163 3.301101 3.321867 2.790936 16 C 2.911586 2.512839 1.507757 2.771016 3.136654 17 H 3.482094 2.987953 2.129709 3.815465 4.214669 18 H 3.847361 3.396120 2.154131 2.799936 3.330827 19 O 3.780857 4.187572 3.763397 2.293360 1.411754 20 O 4.194658 3.779344 2.806209 1.412892 2.293521 21 C 4.566064 4.562086 3.713441 2.309119 2.308747 22 H 4.809751 4.807055 3.820712 3.000139 3.000165 23 H 5.517460 5.513312 4.690049 3.033376 3.032299 6 7 8 9 10 6 C 0.000000 7 H 3.788744 0.000000 8 H 3.382142 2.508345 0.000000 9 H 2.161531 4.291908 2.496533 0.000000 10 H 3.648672 2.406452 3.003399 4.019592 0.000000 11 H 2.363421 4.417321 4.006565 3.006358 2.834154 12 H 1.089449 4.857868 4.291205 2.507485 4.434380 13 C 1.507106 3.510510 3.994235 3.478938 4.013617 14 H 2.130145 4.220172 4.512740 3.824988 5.038119 15 H 2.153048 4.164300 4.926402 4.300646 4.338027 16 C 2.538949 2.199694 3.477218 3.991744 3.425226 17 H 3.270750 2.583573 3.813500 4.496879 4.341916 18 H 3.308878 2.471251 4.302189 4.931127 3.509420 19 O 2.816684 4.450606 5.087916 4.487255 3.292837 20 O 3.778119 2.917960 4.482767 5.096953 2.060849 21 C 3.725495 4.101601 5.430624 5.436945 3.230400 22 H 3.829659 4.228512 5.762448 5.766860 3.960142 23 H 4.702090 4.963149 6.308765 6.315587 3.783209 11 12 13 14 15 11 H 0.000000 12 H 2.418589 0.000000 13 C 3.420220 2.199029 0.000000 14 H 4.340987 2.581268 1.110032 0.000000 15 H 3.495463 2.471993 1.108801 1.768957 0.000000 16 C 4.006919 3.510248 1.540932 2.180673 2.191698 17 H 5.027008 4.211499 2.180377 2.285955 2.907960 18 H 4.343187 4.172714 2.191613 2.899582 2.319532 19 O 2.060061 2.933802 2.925936 3.925853 2.387374 20 O 3.294982 4.467001 3.488215 4.556147 3.333032 21 C 3.231442 4.116900 3.336336 4.352854 2.741167 22 H 3.959501 4.239986 3.022206 3.883703 2.267601 23 H 3.785302 4.978761 4.411855 5.412738 3.739714 16 17 18 19 20 16 C 0.000000 17 H 1.110104 0.000000 18 H 1.108557 1.769293 0.000000 19 O 3.485763 4.555754 3.340863 0.000000 20 O 2.928393 3.930339 2.400155 2.330284 0.000000 21 C 3.336914 4.358271 2.751436 1.452647 1.452114 22 H 3.023472 3.892700 2.275181 2.082954 2.082818 23 H 4.412942 5.419224 3.750659 2.076590 2.076387 21 22 23 21 C 0.000000 22 H 1.097525 0.000000 23 H 1.098237 1.861053 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 -2.026552 -0.691633 -0.707222 2 6 0 -2.018318 0.714283 -0.697427 3 6 0 -1.084441 1.354541 0.111248 4 6 0 0.628507 0.710345 -0.989565 5 6 0 0.625467 -0.690783 -1.004280 6 6 0 -1.102746 -1.355076 0.092611 7 1 0 -0.921320 2.428771 0.028091 8 1 0 -2.609403 1.268343 -1.419520 9 1 0 -2.624460 -1.228081 -1.437250 10 1 0 0.372222 1.433705 -1.740413 11 1 0 0.359132 -1.400322 -1.763898 12 1 0 -0.949387 -2.428874 -0.009067 13 6 0 -0.702511 -0.782988 1.428236 14 1 0 -1.414885 -1.161324 2.190836 15 1 0 0.291217 -1.176227 1.723713 16 6 0 -0.700325 0.757884 1.441581 17 1 0 -1.421730 1.124597 2.201468 18 1 0 0.290464 1.143080 1.755997 19 8 0 1.691273 -1.166442 -0.210015 20 8 0 1.699337 1.163714 -0.187040 21 6 0 2.360910 -0.008815 0.357142 22 1 0 2.221556 -0.019276 1.445734 23 1 0 3.401771 -0.009113 0.006808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8995511 1.0988573 1.0241703 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 383.4168540980 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001906 -0.000106 -0.001016 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542785507531E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.000114914 0.000140823 0.000133285 2 6 -0.000000362 -0.000200191 0.000170405 3 6 0.000072577 0.000051686 -0.000171463 4 6 0.000375760 0.000257769 0.000186751 5 6 -0.000062113 -0.000021016 0.000174100 6 6 -0.000070745 -0.000160376 -0.000154227 7 1 0.000039015 -0.000014003 0.000055398 8 1 0.000008639 -0.000008287 0.000020033 9 1 -0.000005093 0.000006776 0.000000009 10 1 -0.000196524 0.000015131 -0.000084462 11 1 -0.000026028 -0.000031946 -0.000088505 12 1 -0.000081646 -0.000013125 -0.000052982 13 6 0.000026681 -0.000015462 -0.000004034 14 1 0.000050444 -0.000056216 -0.000027697 15 1 0.000031153 0.000049691 0.000049647 16 6 -0.000007936 -0.000022861 -0.000031273 17 1 0.000009944 0.000021225 -0.000010358 18 1 0.000004159 -0.000019491 0.000002207 19 8 -0.000198874 -0.000020000 -0.000039911 20 8 -0.000044224 0.000012141 -0.000108259 21 6 -0.000049770 0.000023774 -0.000034829 22 1 0.000020354 0.000001715 -0.000003005 23 1 -0.000010323 0.000002246 0.000019171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375760 RMS 0.000096004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156731 RMS 0.000040682 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06359 -0.00004 0.00279 0.00489 0.00521 Eigenvalues --- 0.00824 0.00851 0.01081 0.01304 0.01436 Eigenvalues --- 0.01601 0.01810 0.01875 0.01920 0.02135 Eigenvalues --- 0.02624 0.02741 0.02812 0.03051 0.03487 Eigenvalues --- 0.04287 0.05175 0.05311 0.05457 0.05689 Eigenvalues --- 0.06242 0.06423 0.06746 0.06959 0.07469 Eigenvalues --- 0.07668 0.08536 0.08933 0.09209 0.10208 Eigenvalues --- 0.10245 0.10545 0.11433 0.13755 0.20150 Eigenvalues --- 0.22227 0.23421 0.23723 0.23956 0.24463 Eigenvalues --- 0.25046 0.25075 0.25139 0.25566 0.26501 Eigenvalues --- 0.26982 0.27635 0.28257 0.30777 0.31972 Eigenvalues --- 0.32878 0.34821 0.36272 0.37451 0.42114 Eigenvalues --- 0.54300 0.56438 0.63272 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.51405 -0.46075 0.21838 0.21311 -0.18992 D42 D62 D53 A34 D48 1 -0.18406 -0.17733 0.16060 -0.15567 0.13815 RFO step: Lambda0=4.018636301D-08 Lambda=-1.08240505D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02858408 RMS(Int)= 0.00088013 Iteration 2 RMS(Cart)= 0.00073347 RMS(Int)= 0.00052130 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00052130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65691 0.00008 0.00000 0.00167 0.00248 2.65939 R2 2.62754 -0.00004 0.00000 0.00974 0.01017 2.63771 R3 2.05121 0.00000 0.00000 -0.00184 -0.00184 2.04937 R4 2.62938 -0.00016 0.00000 -0.00926 -0.00892 2.62045 R5 2.05084 0.00000 0.00000 0.00195 0.00195 2.05279 R6 4.03578 0.00007 0.00000 0.17389 0.17266 4.20844 R7 2.05927 -0.00001 0.00000 -0.00339 -0.00347 2.05581 R8 4.45462 0.00000 0.00000 0.01594 0.01616 4.47078 R9 2.84925 -0.00007 0.00000 -0.00684 -0.00669 2.84256 R10 2.64790 -0.00012 0.00000 -0.00187 -0.00241 2.64550 R11 2.02889 0.00003 0.00000 -0.00709 -0.00700 2.02188 R12 2.66998 0.00001 0.00000 -0.01388 -0.01375 2.65623 R13 4.06672 -0.00001 0.00000 -0.16927 -0.16985 3.89687 R14 2.02774 0.00001 0.00000 0.00578 0.00547 2.03321 R15 2.66783 0.00012 0.00000 0.01442 0.01458 2.68241 R16 4.46622 0.00006 0.00000 -0.05910 -0.05852 4.40770 R17 2.05876 0.00001 0.00000 0.00301 0.00301 2.06177 R18 2.84802 -0.00001 0.00000 0.00597 0.00596 2.85398 R19 4.54754 0.00004 0.00000 0.04113 0.04157 4.58911 R20 2.09766 -0.00001 0.00000 -0.00019 -0.00019 2.09746 R21 2.09533 0.00000 0.00000 -0.00105 -0.00105 2.09428 R22 2.91194 -0.00003 0.00000 -0.00025 -0.00008 2.91186 R23 2.09779 -0.00001 0.00000 0.00042 0.00042 2.09821 R24 2.09487 0.00000 0.00000 0.00122 0.00122 2.09609 R25 2.74511 -0.00005 0.00000 -0.00554 -0.00589 2.73922 R26 2.74410 0.00000 0.00000 0.00512 0.00475 2.74885 R27 2.07402 0.00000 0.00000 -0.00007 -0.00007 2.07395 R28 2.07537 0.00000 0.00000 0.00008 0.00008 2.07545 A1 2.05921 -0.00001 0.00000 -0.00614 -0.00562 2.05359 A2 2.09683 0.00001 0.00000 0.00296 0.00270 2.09953 A3 2.11419 0.00000 0.00000 0.00123 0.00092 2.11511 A4 2.05795 -0.00001 0.00000 0.00498 0.00540 2.06335 A5 2.09750 0.00001 0.00000 -0.00387 -0.00407 2.09344 A6 2.11453 0.00000 0.00000 -0.00050 -0.00071 2.11383 A7 1.67092 0.00003 0.00000 -0.02833 -0.02849 1.64244 A8 2.10567 -0.00002 0.00000 0.00644 0.00622 2.11188 A9 1.54446 0.00003 0.00000 -0.02404 -0.02353 1.52093 A10 2.09635 0.00002 0.00000 0.01469 0.01270 2.10905 A11 1.70919 0.00004 0.00000 0.01055 0.01026 1.71945 A12 1.70226 -0.00003 0.00000 -0.04812 -0.04709 1.65518 A13 2.00346 -0.00001 0.00000 0.00638 0.00605 2.00952 A14 2.15189 -0.00002 0.00000 -0.05207 -0.05250 2.09938 A15 1.88104 0.00007 0.00000 -0.00991 -0.01023 1.87081 A16 1.79090 0.00006 0.00000 -0.00240 -0.00231 1.78859 A17 2.29942 0.00002 0.00000 0.02944 0.02707 2.32649 A18 1.90548 -0.00003 0.00000 0.00927 0.00907 1.91455 A19 1.94116 -0.00004 0.00000 0.01223 0.00976 1.95092 A20 1.88079 -0.00007 0.00000 0.01026 0.00956 1.89035 A21 2.30390 -0.00006 0.00000 -0.02618 -0.02773 2.27617 A22 1.90642 0.00001 0.00000 -0.00866 -0.00893 1.89749 A23 1.78801 0.00012 0.00000 0.02426 0.02465 1.81266 A24 1.94215 0.00002 0.00000 -0.01056 -0.01272 1.92942 A25 1.66400 0.00009 0.00000 0.04613 0.04643 1.71043 A26 1.53902 0.00007 0.00000 0.03877 0.03885 1.57788 A27 2.10613 0.00001 0.00000 -0.00410 -0.00421 2.10192 A28 2.10030 -0.00005 0.00000 -0.01631 -0.01838 2.08192 A29 1.71493 -0.00006 0.00000 -0.02243 -0.02266 1.69227 A30 1.69236 0.00001 0.00000 0.03455 0.03528 1.72765 A31 1.39057 -0.00003 0.00000 -0.02663 -0.02639 1.36418 A32 2.14022 0.00002 0.00000 0.04306 0.04310 2.18332 A33 2.00366 0.00002 0.00000 -0.00369 -0.00370 1.99996 A34 1.46354 0.00003 0.00000 0.07217 0.07233 1.53588 A35 1.88497 0.00000 0.00000 -0.00321 -0.00317 1.88180 A36 1.91723 -0.00001 0.00000 0.00222 0.00218 1.91941 A37 1.96886 0.00001 0.00000 -0.00043 -0.00044 1.96841 A38 1.84544 0.00000 0.00000 0.00148 0.00148 1.84692 A39 1.91323 -0.00001 0.00000 0.00019 0.00005 1.91328 A40 1.92950 0.00000 0.00000 -0.00021 -0.00006 1.92944 A41 1.96894 -0.00001 0.00000 0.00072 0.00082 1.96976 A42 1.88356 -0.00002 0.00000 0.00214 0.00207 1.88563 A43 1.91818 0.00002 0.00000 -0.00099 -0.00098 1.91720 A44 1.91276 0.00002 0.00000 -0.00066 -0.00076 1.91200 A45 1.92963 -0.00001 0.00000 -0.00006 -0.00003 1.92960 A46 1.84615 0.00000 0.00000 -0.00122 -0.00120 1.84495 A47 1.87462 0.00000 0.00000 0.00034 0.00060 1.87522 A48 1.87450 0.00006 0.00000 -0.00067 -0.00047 1.87403 A49 1.86204 -0.00005 0.00000 0.00007 -0.00032 1.86172 A50 1.89771 0.00001 0.00000 0.00273 0.00285 1.90056 A51 1.88823 0.00001 0.00000 0.00215 0.00220 1.89044 A52 1.89816 0.00001 0.00000 -0.00319 -0.00312 1.89505 A53 1.88858 0.00001 0.00000 -0.00173 -0.00163 1.88695 A54 2.02276 0.00000 0.00000 -0.00001 -0.00003 2.02274 D1 0.00145 -0.00001 0.00000 -0.02657 -0.02662 -0.02517 D2 2.97119 -0.00004 0.00000 -0.02269 -0.02257 2.94863 D3 -2.96988 0.00001 0.00000 -0.01396 -0.01416 -2.98404 D4 -0.00013 -0.00001 0.00000 -0.01008 -0.01011 -0.01024 D5 -1.15705 0.00001 0.00000 -0.02677 -0.02709 -1.18414 D6 -1.61148 0.00001 0.00000 -0.03497 -0.03502 -1.64650 D7 -2.95291 0.00002 0.00000 -0.02828 -0.02843 -2.98134 D8 0.61085 0.00006 0.00000 0.03887 0.03850 0.64934 D9 1.81250 -0.00002 0.00000 -0.03935 -0.03949 1.77301 D10 1.35807 -0.00001 0.00000 -0.04755 -0.04742 1.31065 D11 0.01664 -0.00001 0.00000 -0.04086 -0.04083 -0.02419 D12 -2.70279 0.00004 0.00000 0.02629 0.02610 -2.67669 D13 1.16471 -0.00007 0.00000 -0.03788 -0.03720 1.12752 D14 2.95802 -0.00001 0.00000 -0.04169 -0.04162 2.91640 D15 1.62069 -0.00006 0.00000 -0.04227 -0.04257 1.57812 D16 -0.61824 -0.00006 0.00000 0.03289 0.03323 -0.58501 D17 -1.80327 -0.00004 0.00000 -0.04146 -0.04096 -1.84423 D18 -0.00997 0.00002 0.00000 -0.04527 -0.04539 -0.05535 D19 -1.34730 -0.00003 0.00000 -0.04585 -0.04633 -1.39363 D20 2.69696 -0.00003 0.00000 0.02931 0.02946 2.72642 D21 -1.01712 -0.00002 0.00000 0.00116 0.00075 -1.01638 D22 -3.02710 -0.00004 0.00000 -0.00421 -0.00432 -3.03142 D23 3.13521 -0.00001 0.00000 -0.00121 -0.00122 3.13399 D24 1.12524 -0.00003 0.00000 -0.00658 -0.00629 1.11895 D25 1.10274 0.00000 0.00000 0.00056 0.00071 1.10345 D26 -0.90723 -0.00002 0.00000 -0.00481 -0.00436 -0.91159 D27 0.59438 0.00005 0.00000 -0.05684 -0.05704 0.53734 D28 -1.52134 0.00005 0.00000 -0.05793 -0.05803 -1.57937 D29 2.75652 0.00005 0.00000 -0.05715 -0.05723 2.69929 D30 -1.17089 0.00002 0.00000 0.00270 0.00287 -1.16803 D31 2.99657 0.00002 0.00000 0.00161 0.00187 2.99845 D32 0.99125 0.00002 0.00000 0.00239 0.00267 0.99392 D33 -2.95772 0.00000 0.00000 0.01345 0.01358 -2.94414 D34 1.20975 0.00000 0.00000 0.01236 0.01259 1.22234 D35 -0.79558 0.00000 0.00000 0.01315 0.01339 -0.78218 D36 -1.32809 0.00001 0.00000 0.00988 0.00931 -1.31878 D37 2.83938 0.00001 0.00000 0.00879 0.00831 2.84769 D38 0.83405 0.00001 0.00000 0.00958 0.00912 0.84317 D39 -0.00078 0.00002 0.00000 0.00488 0.00525 0.00447 D40 1.80029 -0.00003 0.00000 0.07124 0.07047 1.87076 D41 -1.93065 -0.00009 0.00000 -0.02422 -0.02384 -1.95449 D42 -1.81184 -0.00001 0.00000 0.10573 0.10664 -1.70521 D43 -0.01077 -0.00006 0.00000 0.17210 0.17186 0.16109 D44 2.54147 -0.00011 0.00000 0.07664 0.07754 2.61902 D45 1.93212 0.00011 0.00000 0.00160 0.00175 1.93387 D46 -2.55000 0.00006 0.00000 0.06797 0.06698 -2.48302 D47 0.00225 0.00000 0.00000 -0.02749 -0.02734 -0.02509 D48 2.29469 0.00006 0.00000 -0.08052 -0.08169 2.21300 D49 -0.33531 0.00001 0.00000 0.00621 0.00570 -0.32960 D50 -1.45838 -0.00005 0.00000 0.02459 0.02476 -1.43363 D51 1.95672 0.00009 0.00000 0.01601 0.01556 1.97228 D52 -0.03546 -0.00001 0.00000 0.02467 0.02465 -0.01081 D53 -2.70639 0.00006 0.00000 -0.06333 -0.06268 -2.76907 D54 1.01780 -0.00004 0.00000 -0.00578 -0.00530 1.01250 D55 -3.13446 -0.00002 0.00000 -0.00391 -0.00395 -3.13841 D56 -1.10277 -0.00001 0.00000 -0.00469 -0.00510 -1.10788 D57 3.02741 -0.00001 0.00000 -0.00035 0.00015 3.02756 D58 -1.12485 0.00002 0.00000 0.00151 0.00150 -1.12336 D59 0.90683 0.00003 0.00000 0.00073 0.00035 0.90718 D60 0.03188 0.00001 0.00000 0.01913 0.01890 0.05078 D61 -1.95901 0.00003 0.00000 -0.00069 -0.00021 -1.95922 D62 2.71426 -0.00006 0.00000 -0.06109 -0.06124 2.65302 D63 1.54075 -0.00008 0.00000 -0.06503 -0.06489 1.47586 D64 -2.73767 -0.00008 0.00000 -0.06387 -0.06373 -2.80141 D65 -0.57648 -0.00007 0.00000 -0.06279 -0.06249 -0.63898 D66 -2.99051 0.00002 0.00000 0.00703 0.00692 -2.98359 D67 -0.98575 0.00002 0.00000 0.00819 0.00808 -0.97767 D68 1.17544 0.00002 0.00000 0.00928 0.00932 1.18476 D69 -2.83433 -0.00001 0.00000 0.01342 0.01370 -2.82063 D70 -0.82957 -0.00001 0.00000 0.01458 0.01486 -0.81471 D71 1.33162 -0.00001 0.00000 0.01567 0.01610 1.34772 D72 -1.20215 -0.00003 0.00000 -0.00175 -0.00185 -1.20400 D73 0.80261 -0.00003 0.00000 -0.00059 -0.00070 0.80192 D74 2.96380 -0.00003 0.00000 0.00050 0.00055 2.96435 D75 -0.01097 0.00003 0.00000 0.06922 0.06928 0.05832 D76 2.08808 0.00001 0.00000 0.07195 0.07192 2.16000 D77 -2.16678 0.00002 0.00000 0.07004 0.07000 -2.09678 D78 -2.11208 0.00003 0.00000 0.07345 0.07356 -2.03852 D79 -0.01303 0.00001 0.00000 0.07617 0.07620 0.06317 D80 2.01529 0.00002 0.00000 0.07426 0.07427 2.08957 D81 2.14344 0.00003 0.00000 0.07166 0.07177 2.21520 D82 -2.04070 0.00001 0.00000 0.07438 0.07440 -1.96630 D83 -0.01238 0.00002 0.00000 0.07247 0.07248 0.06010 D84 -0.05260 -0.00002 0.00000 -0.00376 -0.00373 -0.05634 D85 1.99181 -0.00003 0.00000 -0.00608 -0.00611 1.98570 D86 -2.08105 -0.00002 0.00000 -0.00285 -0.00276 -2.08382 D87 0.05393 0.00002 0.00000 -0.01259 -0.01252 0.04142 D88 -1.99018 0.00003 0.00000 -0.01420 -0.01410 -2.00428 D89 2.08215 0.00002 0.00000 -0.01091 -0.01093 2.07122 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.107628 0.001800 NO RMS Displacement 0.028676 0.001200 NO Predicted change in Energy=-4.971709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039075 0.563099 -0.762036 2 6 0 2.023362 -0.836750 -0.618389 3 6 0 1.098950 -1.396417 0.250592 4 6 0 -0.661839 -0.730606 -0.939322 5 6 0 -0.590594 0.663977 -1.038744 6 6 0 1.098126 1.299195 -0.040179 7 1 0 0.901510 -2.466227 0.245704 8 1 0 2.610027 -1.457350 -1.289737 9 1 0 2.642245 1.027003 -1.534747 10 1 0 -0.377559 -1.528319 -1.593233 11 1 0 -0.340604 1.291733 -1.876029 12 1 0 0.969146 2.366217 -0.227808 13 6 0 0.727181 0.857196 1.355502 14 1 0 1.477696 1.278937 2.056077 15 1 0 -0.243952 1.303633 1.648425 16 6 0 0.684512 -0.675899 1.504292 17 1 0 1.366932 -0.988926 2.322302 18 1 0 -0.327304 -1.009235 1.813230 19 8 0 -1.658713 1.228928 -0.293863 20 8 0 -1.740543 -1.092189 -0.113844 21 6 0 -2.371166 0.137438 0.340330 22 1 0 -2.244317 0.214489 1.427737 23 1 0 -3.407463 0.144248 -0.023344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407288 0.000000 3 C 2.397698 1.386685 0.000000 4 C 3.000007 2.706394 2.227011 0.000000 5 C 2.646112 3.043296 2.960097 1.399937 0.000000 6 C 1.395816 2.398468 2.711250 2.833024 2.062137 7 H 3.389161 2.158797 1.087887 2.619299 3.697886 8 H 2.164872 1.086291 2.158629 3.369874 3.847987 9 H 1.084482 2.167095 3.382626 3.789550 3.290753 10 H 3.302278 2.681979 2.365834 1.069935 2.271344 11 H 2.726676 3.420590 3.717659 2.251770 1.075927 12 H 2.163650 3.394543 3.795146 3.571649 2.447045 13 C 2.508292 2.906163 2.537284 3.117163 2.739759 14 H 2.961306 3.453499 3.249730 4.193839 3.772787 15 H 3.401607 3.854919 3.323792 3.318010 2.783918 16 C 2.916540 2.514790 1.504217 2.790502 3.144550 17 H 3.517628 3.016907 2.128343 3.849783 4.226184 18 H 3.834577 3.386466 2.150802 2.786770 3.317035 19 O 3.786311 4.234386 3.846242 2.291320 1.419470 20 O 4.176799 3.806153 2.878905 1.405617 2.293892 21 C 4.565811 4.602180 3.795059 2.304953 2.312904 22 H 4.823286 4.848178 3.893344 3.000068 3.003393 23 H 5.512339 5.550703 4.770372 3.023712 3.039063 6 7 8 9 10 6 C 0.000000 7 H 3.781374 0.000000 8 H 3.383161 2.508872 0.000000 9 H 2.166132 4.289850 2.496613 0.000000 10 H 3.547458 2.428452 3.003800 3.956300 0.000000 11 H 2.332455 4.490753 4.075221 3.013959 2.834437 12 H 1.091044 4.856058 4.294165 2.510149 4.341130 13 C 1.510261 3.508159 3.987420 3.471289 3.950464 14 H 2.130440 4.199487 4.468100 3.783341 4.963882 15 H 2.156983 4.182291 4.939739 4.305722 4.306524 16 C 2.541154 2.199183 3.482079 3.996042 3.383678 17 H 3.299860 2.590616 3.848576 4.535110 4.320371 18 H 3.285700 2.467782 4.296176 4.916649 3.446152 19 O 2.769378 4.527697 5.141011 4.480938 3.306377 20 O 3.712437 2.999617 4.521452 5.071368 2.058283 21 C 3.678376 4.183113 5.478389 5.426005 3.238500 22 H 3.808319 4.298799 5.808991 5.771913 3.955809 23 H 4.651292 5.045217 6.354451 6.297822 3.800309 11 12 13 14 15 11 H 0.000000 12 H 2.363597 0.000000 13 C 3.431003 2.200583 0.000000 14 H 4.332187 2.580104 1.109930 0.000000 15 H 3.525800 2.474054 1.108246 1.769424 0.000000 16 C 4.043391 3.512216 1.540889 2.180595 2.191202 17 H 5.073763 4.233000 2.179943 2.286121 2.881820 18 H 4.348019 4.152143 2.192035 2.924505 2.320230 19 O 2.060244 2.864164 2.924223 3.919411 2.404083 20 O 3.278446 4.394994 3.471130 4.548391 3.329466 21 C 3.219911 4.055603 3.338919 4.365839 2.756114 22 H 3.962253 4.206793 3.041068 3.921893 2.288318 23 H 3.762285 4.912602 4.416423 5.429207 3.761222 16 17 18 19 20 16 C 0.000000 17 H 1.110326 0.000000 18 H 1.109201 1.769181 0.000000 19 O 3.514602 4.573590 3.349905 0.000000 20 O 2.944920 3.949921 2.391180 2.329525 0.000000 21 C 3.369494 4.378388 2.767971 1.449531 1.454628 22 H 3.062139 3.910189 2.306739 2.082288 2.082707 23 H 4.444161 5.438840 3.767082 2.075533 2.077399 21 22 23 21 C 0.000000 22 H 1.097489 0.000000 23 H 1.098279 1.861042 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 -1.992507 -0.803568 -0.653211 2 6 0 -2.068098 0.599049 -0.739295 3 6 0 -1.187380 1.351228 0.023239 4 6 0 0.620379 0.616164 -1.049733 5 6 0 0.639928 -0.777671 -0.920642 6 6 0 -1.010711 -1.350005 0.174909 7 1 0 -1.059365 2.416508 -0.156452 8 1 0 -2.689229 1.062921 -1.500247 9 1 0 -2.559463 -1.425011 -1.337661 10 1 0 0.289453 1.276823 -1.823542 11 1 0 0.436401 -1.548078 -1.643601 12 1 0 -0.811926 -2.422720 0.162852 13 6 0 -0.678114 -0.663852 1.478543 14 1 0 -1.404370 -1.013736 2.241484 15 1 0 0.317888 -0.992902 1.836198 16 6 0 -0.735437 0.872535 1.375744 17 1 0 -1.441920 1.269583 2.134729 18 1 0 0.250735 1.316458 1.622165 19 8 0 1.737432 -1.143629 -0.098173 20 8 0 1.668129 1.176228 -0.298530 21 6 0 2.373836 0.080260 0.347049 22 1 0 2.245183 0.173022 1.433017 23 1 0 3.410747 0.081494 -0.014934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9075153 1.0930175 1.0172254 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 383.2196834490 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998959 0.043031 -0.000295 -0.015156 Ang= 5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523758835004E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.000948303 -0.000541553 -0.000295547 2 6 -0.000221828 0.000948520 -0.000189088 3 6 -0.000653926 0.000658240 -0.000424190 4 6 -0.000252292 -0.001998934 0.000289596 5 6 0.000456124 0.000147763 -0.000600748 6 6 0.000397596 0.000282319 0.000245694 7 1 0.000318587 -0.000150416 0.000193927 8 1 0.000042665 0.000052985 0.000122762 9 1 0.000097428 -0.000016331 0.000206833 10 1 -0.000239338 -0.000203924 -0.000857278 11 1 -0.000187704 0.000372877 -0.000359642 12 1 0.000651690 0.000357439 0.000367044 13 6 -0.000205393 0.000174027 0.000333891 14 1 0.000019464 -0.000078397 0.000033577 15 1 0.000059853 0.000011309 0.000054814 16 6 0.000164945 -0.000056151 0.000569020 17 1 -0.000032142 0.000033811 0.000052293 18 1 -0.000011886 0.000036152 -0.000036524 19 8 0.000736024 0.000229740 -0.000232889 20 8 -0.000211943 -0.000144196 0.000100856 21 6 0.000013062 -0.000114580 0.000376790 22 1 0.000027676 -0.000001566 0.000032844 23 1 -0.000020359 0.000000865 0.000015965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998934 RMS 0.000414217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001045475 RMS 0.000225019 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06349 0.00081 0.00289 0.00489 0.00521 Eigenvalues --- 0.00824 0.00850 0.01104 0.01310 0.01442 Eigenvalues --- 0.01600 0.01829 0.01885 0.01918 0.02136 Eigenvalues --- 0.02623 0.02746 0.02818 0.03060 0.03485 Eigenvalues --- 0.04302 0.05194 0.05270 0.05416 0.05686 Eigenvalues --- 0.06241 0.06423 0.06746 0.06956 0.07450 Eigenvalues --- 0.07630 0.08536 0.08931 0.09204 0.10202 Eigenvalues --- 0.10242 0.10540 0.11403 0.13710 0.20139 Eigenvalues --- 0.22236 0.23348 0.23715 0.23948 0.24448 Eigenvalues --- 0.25046 0.25075 0.25139 0.25568 0.26500 Eigenvalues --- 0.26976 0.27631 0.28258 0.30777 0.31967 Eigenvalues --- 0.32864 0.34793 0.36287 0.37429 0.42110 Eigenvalues --- 0.54296 0.56416 0.63225 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 0.52028 0.45306 -0.21709 -0.21108 0.19060 D42 D62 A34 D53 D48 1 0.18483 0.18216 0.15601 -0.15445 -0.13969 RFO step: Lambda0=1.482145027D-06 Lambda=-3.47361368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02035587 RMS(Int)= 0.00042744 Iteration 2 RMS(Cart)= 0.00034612 RMS(Int)= 0.00025022 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00025022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65939 -0.00059 0.00000 -0.00271 -0.00230 2.65709 R2 2.63771 -0.00052 0.00000 -0.00764 -0.00742 2.63029 R3 2.04937 -0.00010 0.00000 0.00121 0.00121 2.05058 R4 2.62045 0.00005 0.00000 0.00571 0.00588 2.62633 R5 2.05279 -0.00008 0.00000 -0.00137 -0.00137 2.05142 R6 4.20844 -0.00057 0.00000 -0.11606 -0.11665 4.09179 R7 2.05581 0.00015 0.00000 0.00243 0.00238 2.05819 R8 4.47078 0.00046 0.00000 -0.00387 -0.00378 4.46699 R9 2.84256 0.00057 0.00000 0.00474 0.00482 2.84738 R10 2.64550 0.00105 0.00000 0.00294 0.00262 2.64812 R11 2.02188 0.00011 0.00000 0.00509 0.00513 2.02702 R12 2.65623 0.00015 0.00000 0.00923 0.00928 2.66551 R13 3.89687 0.00022 0.00000 0.12056 0.12028 4.01715 R14 2.03321 0.00034 0.00000 -0.00304 -0.00318 2.03003 R15 2.68241 -0.00051 0.00000 -0.01035 -0.01027 2.67214 R16 4.40770 0.00021 0.00000 0.04429 0.04454 4.45224 R17 2.06177 0.00021 0.00000 -0.00178 -0.00178 2.06000 R18 2.85398 0.00034 0.00000 -0.00393 -0.00393 2.85005 R19 4.58911 0.00015 0.00000 -0.02166 -0.02144 4.56767 R20 2.09746 0.00000 0.00000 0.00030 0.00030 2.09777 R21 2.09428 -0.00003 0.00000 0.00044 0.00044 2.09473 R22 2.91186 0.00008 0.00000 -0.00009 0.00001 2.91187 R23 2.09821 0.00001 0.00000 -0.00035 -0.00035 2.09786 R24 2.09609 -0.00001 0.00000 -0.00081 -0.00081 2.09527 R25 2.73922 0.00051 0.00000 0.00443 0.00428 2.74350 R26 2.74885 0.00025 0.00000 -0.00276 -0.00293 2.74592 R27 2.07395 0.00004 0.00000 0.00011 0.00011 2.07406 R28 2.07545 0.00001 0.00000 -0.00011 -0.00011 2.07533 A1 2.05359 0.00019 0.00000 0.00360 0.00387 2.05746 A2 2.09953 -0.00010 0.00000 -0.00161 -0.00175 2.09779 A3 2.11511 -0.00005 0.00000 -0.00030 -0.00047 2.11465 A4 2.06335 0.00019 0.00000 -0.00361 -0.00339 2.05996 A5 2.09344 -0.00006 0.00000 0.00294 0.00284 2.09627 A6 2.11383 -0.00010 0.00000 0.00043 0.00032 2.11415 A7 1.64244 -0.00007 0.00000 0.01963 0.01953 1.66197 A8 2.11188 0.00017 0.00000 -0.00461 -0.00470 2.10718 A9 1.52093 -0.00002 0.00000 0.01640 0.01662 1.53755 A10 2.10905 -0.00025 0.00000 -0.00655 -0.00751 2.10154 A11 1.71945 -0.00017 0.00000 -0.00646 -0.00662 1.71283 A12 1.65518 0.00039 0.00000 0.03196 0.03245 1.68763 A13 2.00952 0.00003 0.00000 -0.00446 -0.00462 2.00490 A14 2.09938 0.00041 0.00000 0.03580 0.03556 2.13495 A15 1.87081 -0.00047 0.00000 0.00351 0.00333 1.87414 A16 1.78859 -0.00008 0.00000 0.00245 0.00247 1.79105 A17 2.32649 -0.00019 0.00000 -0.01734 -0.01837 2.30812 A18 1.91455 0.00008 0.00000 -0.00619 -0.00627 1.90828 A19 1.95092 0.00014 0.00000 -0.00454 -0.00574 1.94518 A20 1.89035 0.00027 0.00000 -0.00272 -0.00310 1.88726 A21 2.27617 0.00034 0.00000 0.02031 0.01959 2.29575 A22 1.89749 -0.00007 0.00000 0.00620 0.00608 1.90357 A23 1.81266 -0.00044 0.00000 -0.02125 -0.02102 1.79163 A24 1.92942 -0.00018 0.00000 0.00959 0.00859 1.93801 A25 1.71043 -0.00046 0.00000 -0.03586 -0.03566 1.67477 A26 1.57788 -0.00028 0.00000 -0.03024 -0.03028 1.54760 A27 2.10192 -0.00003 0.00000 0.00247 0.00249 2.10441 A28 2.08192 0.00013 0.00000 0.01417 0.01317 2.09509 A29 1.69227 0.00042 0.00000 0.02078 0.02064 1.71290 A30 1.72765 0.00013 0.00000 -0.02335 -0.02299 1.70465 A31 1.36418 0.00022 0.00000 0.02309 0.02324 1.38742 A32 2.18332 0.00012 0.00000 -0.02844 -0.02839 2.15493 A33 1.99996 -0.00013 0.00000 0.00178 0.00182 2.00178 A34 1.53588 -0.00048 0.00000 -0.05221 -0.05209 1.48379 A35 1.88180 0.00001 0.00000 0.00130 0.00132 1.88312 A36 1.91941 0.00013 0.00000 -0.00079 -0.00085 1.91856 A37 1.96841 -0.00014 0.00000 0.00030 0.00036 1.96877 A38 1.84692 -0.00003 0.00000 -0.00063 -0.00062 1.84630 A39 1.91328 -0.00004 0.00000 -0.00057 -0.00068 1.91260 A40 1.92944 0.00007 0.00000 0.00035 0.00042 1.92986 A41 1.96976 0.00001 0.00000 -0.00067 -0.00053 1.96924 A42 1.88563 0.00013 0.00000 -0.00085 -0.00093 1.88469 A43 1.91720 -0.00009 0.00000 0.00029 0.00028 1.91748 A44 1.91200 -0.00018 0.00000 0.00041 0.00034 1.91234 A45 1.92960 0.00013 0.00000 0.00034 0.00032 1.92992 A46 1.84495 0.00000 0.00000 0.00054 0.00056 1.84551 A47 1.87522 0.00004 0.00000 -0.00049 -0.00038 1.87484 A48 1.87403 -0.00026 0.00000 0.00021 0.00028 1.87431 A49 1.86172 0.00021 0.00000 0.00042 0.00024 1.86196 A50 1.90056 -0.00005 0.00000 -0.00211 -0.00205 1.89851 A51 1.89044 -0.00004 0.00000 -0.00147 -0.00144 1.88900 A52 1.89505 -0.00005 0.00000 0.00206 0.00209 1.89714 A53 1.88695 -0.00005 0.00000 0.00101 0.00106 1.88801 A54 2.02274 0.00000 0.00000 0.00014 0.00013 2.02287 D1 -0.02517 0.00016 0.00000 0.02002 0.01998 -0.00520 D2 2.94863 0.00034 0.00000 0.01842 0.01847 2.96709 D3 -2.98404 -0.00009 0.00000 0.00982 0.00970 -2.97434 D4 -0.01024 0.00009 0.00000 0.00822 0.00820 -0.00205 D5 -1.18414 -0.00005 0.00000 0.01802 0.01787 -1.16628 D6 -1.64650 -0.00015 0.00000 0.02372 0.02367 -1.62282 D7 -2.98134 -0.00025 0.00000 0.01531 0.01523 -2.96611 D8 0.64934 -0.00014 0.00000 -0.02761 -0.02778 0.62156 D9 1.77301 0.00019 0.00000 0.02818 0.02811 1.80111 D10 1.31065 0.00009 0.00000 0.03388 0.03391 1.34457 D11 -0.02419 -0.00001 0.00000 0.02547 0.02547 0.00128 D12 -2.67669 0.00010 0.00000 -0.01745 -0.01754 -2.69423 D13 1.12752 0.00039 0.00000 0.02691 0.02728 1.15480 D14 2.91640 0.00018 0.00000 0.03070 0.03073 2.94713 D15 1.57812 0.00040 0.00000 0.03080 0.03066 1.60878 D16 -0.58501 0.00001 0.00000 -0.02166 -0.02152 -0.60653 D17 -1.84423 0.00020 0.00000 0.02829 0.02856 -1.81567 D18 -0.05535 -0.00001 0.00000 0.03208 0.03201 -0.02334 D19 -1.39363 0.00021 0.00000 0.03218 0.03194 -1.36169 D20 2.72642 -0.00018 0.00000 -0.02028 -0.02024 2.70619 D21 -1.01638 0.00022 0.00000 0.00072 0.00055 -1.01582 D22 -3.03142 0.00035 0.00000 0.00516 0.00515 -3.02627 D23 3.13399 0.00009 0.00000 0.00225 0.00226 3.13625 D24 1.11895 0.00023 0.00000 0.00669 0.00685 1.12580 D25 1.10345 0.00001 0.00000 0.00123 0.00130 1.10476 D26 -0.91159 0.00014 0.00000 0.00567 0.00590 -0.90569 D27 0.53734 -0.00010 0.00000 0.03450 0.03442 0.57176 D28 -1.57937 0.00003 0.00000 0.03500 0.03497 -1.54440 D29 2.69929 0.00001 0.00000 0.03468 0.03467 2.73396 D30 -1.16803 -0.00022 0.00000 -0.00713 -0.00709 -1.17512 D31 2.99845 -0.00008 0.00000 -0.00663 -0.00654 2.99191 D32 0.99392 -0.00010 0.00000 -0.00695 -0.00684 0.98708 D33 -2.94414 -0.00023 0.00000 -0.01496 -0.01490 -2.95904 D34 1.22234 -0.00010 0.00000 -0.01446 -0.01435 1.20799 D35 -0.78218 -0.00012 0.00000 -0.01478 -0.01465 -0.79683 D36 -1.31878 -0.00020 0.00000 -0.01179 -0.01206 -1.33084 D37 2.84769 -0.00007 0.00000 -0.01129 -0.01151 2.83618 D38 0.84317 -0.00009 0.00000 -0.01161 -0.01181 0.83136 D39 0.00447 -0.00010 0.00000 -0.00562 -0.00541 -0.00094 D40 1.87076 0.00026 0.00000 -0.04532 -0.04564 1.82513 D41 -1.95449 0.00031 0.00000 0.01746 0.01764 -1.93685 D42 -1.70521 -0.00026 0.00000 -0.07620 -0.07574 -1.78095 D43 0.16109 0.00010 0.00000 -0.11589 -0.11596 0.04512 D44 2.61902 0.00015 0.00000 -0.05312 -0.05268 2.56633 D45 1.93387 -0.00039 0.00000 -0.00390 -0.00383 1.93005 D46 -2.48302 -0.00003 0.00000 -0.04360 -0.04405 -2.52707 D47 -0.02509 0.00002 0.00000 0.01918 0.01923 -0.00586 D48 2.21300 -0.00019 0.00000 0.05360 0.05305 2.26605 D49 -0.32960 -0.00003 0.00000 -0.00257 -0.00284 -0.33244 D50 -1.43363 -0.00007 0.00000 -0.02022 -0.02018 -1.45381 D51 1.97228 -0.00057 0.00000 -0.01638 -0.01661 1.95567 D52 -0.01081 -0.00003 0.00000 -0.01910 -0.01909 -0.02989 D53 -2.76907 -0.00004 0.00000 0.04045 0.04075 -2.72832 D54 1.01250 0.00008 0.00000 0.00544 0.00572 1.01822 D55 -3.13841 0.00004 0.00000 0.00470 0.00467 -3.13374 D56 -1.10788 0.00004 0.00000 0.00647 0.00622 -1.10166 D57 3.02756 -0.00009 0.00000 0.00104 0.00132 3.02887 D58 -1.12336 -0.00013 0.00000 0.00030 0.00027 -1.12309 D59 0.90718 -0.00014 0.00000 0.00206 0.00181 0.90899 D60 0.05078 -0.00001 0.00000 -0.01145 -0.01155 0.03923 D61 -1.95922 -0.00008 0.00000 -0.00060 -0.00035 -1.95957 D62 2.65302 0.00024 0.00000 0.04286 0.04278 2.69579 D63 1.47586 0.00009 0.00000 0.04104 0.04112 1.51697 D64 -2.80141 0.00012 0.00000 0.04060 0.04067 -2.76074 D65 -0.63898 0.00022 0.00000 0.04068 0.04084 -0.59814 D66 -2.98359 -0.00034 0.00000 -0.01163 -0.01165 -2.99524 D67 -0.97767 -0.00030 0.00000 -0.01208 -0.01210 -0.98977 D68 1.18476 -0.00021 0.00000 -0.01199 -0.01193 1.17283 D69 -2.82063 -0.00009 0.00000 -0.01715 -0.01703 -2.83766 D70 -0.81471 -0.00006 0.00000 -0.01760 -0.01748 -0.83219 D71 1.34772 0.00004 0.00000 -0.01751 -0.01731 1.33041 D72 -1.20400 0.00016 0.00000 0.00060 0.00056 -1.20344 D73 0.80192 0.00020 0.00000 0.00016 0.00011 0.80203 D74 2.96435 0.00029 0.00000 0.00024 0.00028 2.96463 D75 0.05832 -0.00015 0.00000 -0.04302 -0.04295 0.01537 D76 2.16000 -0.00011 0.00000 -0.04426 -0.04425 2.11576 D77 -2.09678 -0.00014 0.00000 -0.04316 -0.04318 -2.13996 D78 -2.03852 -0.00004 0.00000 -0.04446 -0.04439 -2.08291 D79 0.06317 0.00000 0.00000 -0.04570 -0.04569 0.01748 D80 2.08957 -0.00003 0.00000 -0.04461 -0.04461 2.04495 D81 2.21520 -0.00002 0.00000 -0.04356 -0.04348 2.17172 D82 -1.96630 0.00002 0.00000 -0.04480 -0.04477 -2.01107 D83 0.06010 -0.00001 0.00000 -0.04371 -0.04370 0.01640 D84 -0.05634 -0.00002 0.00000 -0.00012 -0.00011 -0.05644 D85 1.98570 0.00000 0.00000 0.00145 0.00143 1.98713 D86 -2.08382 -0.00006 0.00000 -0.00079 -0.00075 -2.08456 D87 0.04142 0.00002 0.00000 0.01151 0.01153 0.05295 D88 -2.00428 -0.00001 0.00000 0.01270 0.01274 -1.99153 D89 2.07122 0.00006 0.00000 0.01052 0.01050 2.08173 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.077456 0.001800 NO RMS Displacement 0.020343 0.001200 NO Predicted change in Energy=-1.933736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044837 0.572057 -0.756119 2 6 0 2.005235 -0.827511 -0.626999 3 6 0 1.060960 -1.377662 0.231612 4 6 0 -0.653144 -0.757282 -0.936905 5 6 0 -0.596542 0.637920 -1.054880 6 6 0 1.130482 1.319835 -0.019820 7 1 0 0.867124 -2.449422 0.232634 8 1 0 2.584802 -1.452969 -1.298832 9 1 0 2.655828 1.032028 -1.525928 10 1 0 -0.403475 -1.549151 -1.616013 11 1 0 -0.319661 1.272709 -1.876085 12 1 0 1.010134 2.387298 -0.205197 13 6 0 0.727098 0.870958 1.362352 14 1 0 1.461997 1.285575 2.083681 15 1 0 -0.249223 1.319352 1.635245 16 6 0 0.676187 -0.662844 1.500995 17 1 0 1.373293 -0.987144 2.301798 18 1 0 -0.331098 -0.991352 1.827846 19 8 0 -1.651780 1.208009 -0.305905 20 8 0 -1.736840 -1.112211 -0.106710 21 6 0 -2.360032 0.120408 0.344649 22 1 0 -2.221552 0.207808 1.429912 23 1 0 -3.399924 0.127766 -0.008417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406069 0.000000 3 C 2.396879 1.389796 0.000000 4 C 3.013126 2.677304 2.165284 0.000000 5 C 2.659037 3.016590 2.909457 1.401324 0.000000 6 C 1.391889 2.396863 2.710081 2.887349 2.125787 7 H 3.390276 2.159829 1.089148 2.557807 3.651258 8 H 2.164908 1.085567 2.161024 3.331556 3.814745 9 H 1.085122 2.165464 3.382182 3.807608 3.309852 10 H 3.351593 2.702000 2.363831 1.072650 2.266147 11 H 2.708522 3.372875 3.656907 2.261446 1.074244 12 H 2.160839 3.391627 3.790555 3.631842 2.522636 13 C 2.512707 2.911348 2.538962 3.137326 2.765743 14 H 2.985511 3.479658 3.268611 4.215569 3.808884 15 H 3.397026 3.848292 3.310687 3.330393 2.796739 16 C 2.914232 2.514327 1.506768 2.778380 3.137566 17 H 3.497562 3.000447 2.129725 3.827334 4.217626 18 H 3.842681 3.392869 2.152911 2.793269 3.321911 19 O 3.777844 4.197642 3.785970 2.292990 1.414034 20 O 4.190414 3.788783 2.830655 1.410530 2.293962 21 C 4.562734 4.571455 3.736331 2.307853 2.310064 22 H 4.807648 4.813366 3.837254 2.998853 2.999973 23 H 5.513790 5.523672 4.714172 3.031534 3.035506 6 7 8 9 10 6 C 0.000000 7 H 3.786871 0.000000 8 H 3.382212 2.507733 0.000000 9 H 2.162840 4.290979 2.496363 0.000000 10 H 3.623802 2.417107 3.006602 4.003741 0.000000 11 H 2.356026 4.439529 4.024730 3.005673 2.835059 12 H 1.090103 4.858601 4.292233 2.507867 4.414105 13 C 1.508180 3.510099 3.991691 3.476795 4.000722 14 H 2.129739 4.210754 4.494630 3.810354 5.020298 15 H 2.154722 4.173393 4.932167 4.302894 4.338523 16 C 2.539740 2.199332 3.479388 3.994225 3.415692 17 H 3.281923 2.583778 3.827438 4.513695 4.338433 18 H 3.300254 2.471115 4.300195 4.925810 3.489491 19 O 2.799166 4.473444 5.100523 4.480503 3.297966 20 O 3.760842 2.946849 4.495983 5.089938 2.060770 21 C 3.708794 4.126876 5.443154 5.430374 3.234151 22 H 3.817651 4.246677 5.771071 5.762392 3.958531 23 H 4.684628 4.990762 6.323041 6.308143 3.791454 11 12 13 14 15 11 H 0.000000 12 H 2.408844 0.000000 13 C 3.427037 2.199228 0.000000 14 H 4.342144 2.580104 1.110090 0.000000 15 H 3.512346 2.472593 1.108481 1.769324 0.000000 16 C 4.017804 3.510837 1.540896 2.180219 2.191691 17 H 5.042593 4.219451 2.180062 2.284883 2.897719 18 H 4.341107 4.165026 2.191954 2.909473 2.320163 19 O 2.060144 2.913185 2.925020 3.925779 2.397420 20 O 3.290430 4.449958 3.487418 4.558480 3.340645 21 C 3.228401 4.098675 3.336077 4.357723 2.749294 22 H 3.959901 4.227002 3.023055 3.893266 2.273273 23 H 3.779828 4.959115 4.411763 5.418087 3.748122 16 17 18 19 20 16 C 0.000000 17 H 1.110141 0.000000 18 H 1.108771 1.769067 0.000000 19 O 3.490617 4.557398 3.336807 0.000000 20 O 2.934169 3.935668 2.394415 2.330307 0.000000 21 C 3.342042 4.358305 2.748173 1.451798 1.453080 22 H 3.026546 3.887288 2.273797 2.082810 2.082931 23 H 4.417926 5.418830 3.747263 2.076399 2.076789 21 22 23 21 C 0.000000 22 H 1.097548 0.000000 23 H 1.098220 1.861117 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 -2.015569 -0.722122 -0.695812 2 6 0 -2.031659 0.683788 -0.709582 3 6 0 -1.114023 1.355241 0.089561 4 6 0 0.628935 0.687820 -1.008210 5 6 0 0.627811 -0.713291 -0.983812 6 6 0 -1.076198 -1.354470 0.113554 7 1 0 -0.962477 2.428400 -0.018177 8 1 0 -2.632017 1.214352 -1.442062 9 1 0 -2.604169 -1.281714 -1.415462 10 1 0 0.351711 1.396134 -1.764529 11 1 0 0.380187 -1.438643 -1.736505 12 1 0 -0.913059 -2.429628 0.037754 13 6 0 -0.697651 -0.751958 1.443324 14 1 0 -1.419262 -1.119982 2.202360 15 1 0 0.294172 -1.131300 1.761312 16 6 0 -0.707766 0.788801 1.425394 17 1 0 -1.421056 1.164858 2.188421 18 1 0 0.284188 1.188439 1.718121 19 8 0 1.700906 -1.162141 -0.179764 20 8 0 1.693697 1.167852 -0.217359 21 6 0 2.362611 0.013087 0.357545 22 1 0 2.222277 0.030906 1.445938 23 1 0 3.403732 0.011121 0.008047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999539 1.0974761 1.0227985 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 383.3417578990 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 -0.031790 0.000461 0.011280 Ang= -3.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542349900343E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.000223070 0.000524127 0.000240686 2 6 -0.000222932 -0.000490544 0.000298135 3 6 0.000257261 0.000143531 -0.000109416 4 6 0.000277657 0.000749268 -0.000002396 5 6 -0.000437339 -0.000623175 -0.000159590 6 6 0.000626254 -0.000051643 0.000044534 7 1 0.000004523 -0.000020716 0.000022060 8 1 -0.000024779 -0.000012318 -0.000013347 9 1 0.000002128 0.000014674 0.000000382 10 1 -0.000185233 0.000052166 -0.000077916 11 1 0.000006220 -0.000062098 0.000072569 12 1 -0.000161555 -0.000102343 -0.000098618 13 6 -0.000005434 -0.000033402 -0.000090860 14 1 0.000001696 -0.000015112 0.000003232 15 1 0.000010090 0.000028579 -0.000003123 16 6 0.000038114 -0.000054839 -0.000023931 17 1 0.000018581 -0.000008022 -0.000025484 18 1 0.000000268 -0.000005393 0.000016249 19 8 -0.000027437 -0.000062024 -0.000070022 20 8 0.000006954 0.000037145 -0.000012603 21 6 0.000027716 -0.000008954 -0.000015080 22 1 0.000007887 0.000002439 -0.000005685 23 1 0.000002431 -0.000001345 0.000010223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749268 RMS 0.000195263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549768 RMS 0.000075950 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06360 0.00061 0.00286 0.00488 0.00516 Eigenvalues --- 0.00824 0.00851 0.01111 0.01330 0.01444 Eigenvalues --- 0.01595 0.01833 0.01889 0.01919 0.02147 Eigenvalues --- 0.02624 0.02749 0.02830 0.03068 0.03488 Eigenvalues --- 0.04298 0.05185 0.05298 0.05461 0.05690 Eigenvalues --- 0.06242 0.06423 0.06746 0.06959 0.07461 Eigenvalues --- 0.07658 0.08536 0.08933 0.09208 0.10208 Eigenvalues --- 0.10244 0.10545 0.11431 0.13745 0.20150 Eigenvalues --- 0.22240 0.23406 0.23721 0.23954 0.24459 Eigenvalues --- 0.25046 0.25075 0.25139 0.25568 0.26501 Eigenvalues --- 0.26980 0.27634 0.28257 0.30777 0.31973 Eigenvalues --- 0.32874 0.34815 0.36312 0.37447 0.42113 Eigenvalues --- 0.54316 0.56438 0.63264 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 0.52308 0.45129 -0.21999 -0.21409 0.18737 D62 D42 D53 A34 R16 1 0.18080 0.17950 -0.15647 0.15212 0.13773 RFO step: Lambda0=1.864115325D-06 Lambda=-3.77714482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01101679 RMS(Int)= 0.00017311 Iteration 2 RMS(Cart)= 0.00014408 RMS(Int)= 0.00009882 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65709 0.00028 0.00000 0.00096 0.00102 2.65811 R2 2.63029 -0.00043 0.00000 -0.00409 -0.00406 2.62623 R3 2.05058 0.00001 0.00000 0.00083 0.00083 2.05141 R4 2.62633 -0.00041 0.00000 0.00341 0.00344 2.62977 R5 2.05142 0.00000 0.00000 -0.00076 -0.00076 2.05066 R6 4.09179 0.00011 0.00000 -0.07338 -0.07356 4.01823 R7 2.05819 -0.00002 0.00000 0.00172 0.00172 2.05991 R8 4.46699 0.00004 0.00000 -0.01483 -0.01475 4.45224 R9 2.84738 -0.00010 0.00000 0.00224 0.00223 2.84961 R10 2.64812 -0.00055 0.00000 -0.00182 -0.00179 2.64633 R11 2.02702 -0.00002 0.00000 0.00252 0.00253 2.02955 R12 2.66551 0.00000 0.00000 0.00656 0.00660 2.67212 R13 4.01715 0.00019 0.00000 0.06327 0.06318 4.08033 R14 2.03003 -0.00010 0.00000 -0.00326 -0.00329 2.02674 R15 2.67214 -0.00002 0.00000 -0.00578 -0.00576 2.66638 R16 4.45224 0.00008 0.00000 0.01572 0.01581 4.46806 R17 2.06000 -0.00007 0.00000 -0.00202 -0.00202 2.05797 R18 2.85005 -0.00006 0.00000 -0.00263 -0.00261 2.84744 R19 4.56767 0.00005 0.00000 -0.01815 -0.01810 4.54957 R20 2.09777 0.00000 0.00000 -0.00001 -0.00001 2.09775 R21 2.09473 0.00000 0.00000 0.00063 0.00063 2.09535 R22 2.91187 0.00000 0.00000 0.00017 0.00017 2.91204 R23 2.09786 0.00000 0.00000 -0.00010 -0.00010 2.09777 R24 2.09527 0.00001 0.00000 -0.00055 -0.00055 2.09473 R25 2.74350 -0.00010 0.00000 0.00202 0.00194 2.74544 R26 2.74592 -0.00011 0.00000 -0.00258 -0.00266 2.74327 R27 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 R28 2.07533 -0.00001 0.00000 -0.00003 -0.00003 2.07531 A1 2.05746 -0.00002 0.00000 0.00185 0.00190 2.05936 A2 2.09779 0.00001 0.00000 -0.00145 -0.00147 2.09631 A3 2.11465 0.00000 0.00000 -0.00026 -0.00028 2.11437 A4 2.05996 -0.00001 0.00000 -0.00288 -0.00284 2.05712 A5 2.09627 0.00001 0.00000 0.00142 0.00140 2.09767 A6 2.11415 -0.00001 0.00000 0.00072 0.00070 2.11484 A7 1.66197 -0.00001 0.00000 0.01212 0.01208 1.67405 A8 2.10718 -0.00003 0.00000 -0.00154 -0.00162 2.10555 A9 1.53755 -0.00001 0.00000 0.00866 0.00880 1.54635 A10 2.10154 0.00003 0.00000 -0.00720 -0.00748 2.09406 A11 1.71283 0.00002 0.00000 -0.00206 -0.00206 1.71077 A12 1.68763 0.00000 0.00000 0.01707 0.01722 1.70484 A13 2.00490 0.00000 0.00000 -0.00204 -0.00211 2.00279 A14 2.13495 -0.00001 0.00000 0.02054 0.02046 2.15540 A15 1.87414 0.00009 0.00000 0.01547 0.01550 1.88965 A16 1.79105 -0.00004 0.00000 -0.00106 -0.00104 1.79001 A17 2.30812 0.00000 0.00000 -0.01224 -0.01279 2.29533 A18 1.90828 0.00003 0.00000 -0.00410 -0.00423 1.90405 A19 1.94518 -0.00005 0.00000 -0.00718 -0.00773 1.93745 A20 1.88726 -0.00001 0.00000 -0.01448 -0.01455 1.87271 A21 2.29575 0.00001 0.00000 0.01047 0.01010 2.30585 A22 1.90357 0.00005 0.00000 0.00446 0.00445 1.90802 A23 1.79163 0.00000 0.00000 0.00249 0.00252 1.79415 A24 1.93801 -0.00003 0.00000 0.00598 0.00560 1.94361 A25 1.67477 0.00001 0.00000 -0.00810 -0.00815 1.66662 A26 1.54760 0.00002 0.00000 -0.00506 -0.00495 1.54265 A27 2.10441 -0.00001 0.00000 0.00381 0.00367 2.10808 A28 2.09509 0.00001 0.00000 0.00510 0.00486 2.09995 A29 1.71290 -0.00005 0.00000 -0.00687 -0.00684 1.70607 A30 1.70465 -0.00001 0.00000 -0.01539 -0.01527 1.68939 A31 1.38742 -0.00003 0.00000 -0.00538 -0.00538 1.38205 A32 2.15493 -0.00004 0.00000 -0.01849 -0.01853 2.13639 A33 2.00178 0.00002 0.00000 0.00400 0.00385 2.00563 A34 1.48379 0.00004 0.00000 -0.02804 -0.02797 1.45582 A35 1.88312 0.00000 0.00000 0.00180 0.00181 1.88494 A36 1.91856 0.00000 0.00000 -0.00121 -0.00119 1.91738 A37 1.96877 0.00000 0.00000 0.00029 0.00024 1.96901 A38 1.84630 0.00000 0.00000 -0.00103 -0.00104 1.84526 A39 1.91260 0.00002 0.00000 0.00013 0.00014 1.91274 A40 1.92986 -0.00001 0.00000 -0.00002 0.00000 1.92986 A41 1.96924 -0.00004 0.00000 -0.00073 -0.00081 1.96843 A42 1.88469 0.00000 0.00000 -0.00170 -0.00167 1.88302 A43 1.91748 0.00002 0.00000 0.00127 0.00129 1.91877 A44 1.91234 0.00004 0.00000 0.00037 0.00039 1.91273 A45 1.92992 -0.00001 0.00000 -0.00007 -0.00005 1.92987 A46 1.84551 0.00000 0.00000 0.00092 0.00091 1.84642 A47 1.87484 0.00001 0.00000 -0.00058 -0.00052 1.87431 A48 1.87431 0.00001 0.00000 0.00032 0.00042 1.87472 A49 1.86196 -0.00011 0.00000 -0.00016 -0.00023 1.86173 A50 1.89851 0.00003 0.00000 -0.00113 -0.00110 1.89741 A51 1.88900 0.00002 0.00000 -0.00094 -0.00093 1.88806 A52 1.89714 0.00003 0.00000 0.00140 0.00143 1.89857 A53 1.88801 0.00002 0.00000 0.00094 0.00095 1.88897 A54 2.02287 0.00000 0.00000 -0.00013 -0.00013 2.02273 D1 -0.00520 -0.00001 0.00000 0.00824 0.00824 0.00304 D2 2.96709 -0.00005 0.00000 0.00348 0.00348 2.97058 D3 -2.97434 0.00004 0.00000 0.00732 0.00731 -2.96702 D4 -0.00205 -0.00001 0.00000 0.00257 0.00256 0.00052 D5 -1.16628 0.00003 0.00000 0.01201 0.01197 -1.15431 D6 -1.62282 0.00007 0.00000 0.01434 0.01437 -1.60845 D7 -2.96611 0.00009 0.00000 0.02435 0.02435 -2.94176 D8 0.62156 0.00003 0.00000 -0.00991 -0.00995 0.61162 D9 1.80111 -0.00001 0.00000 0.01281 0.01278 1.81389 D10 1.34457 0.00002 0.00000 0.01514 0.01518 1.35975 D11 0.00128 0.00004 0.00000 0.02515 0.02516 0.02644 D12 -2.69423 -0.00002 0.00000 -0.00911 -0.00914 -2.70337 D13 1.15480 -0.00004 0.00000 0.00866 0.00870 1.16350 D14 2.94713 -0.00004 0.00000 0.01350 0.01349 2.96062 D15 1.60878 -0.00005 0.00000 0.01104 0.01097 1.61975 D16 -0.60653 -0.00004 0.00000 -0.01742 -0.01736 -0.62388 D17 -1.81567 0.00000 0.00000 0.01340 0.01343 -1.80224 D18 -0.02334 0.00000 0.00000 0.01824 0.01823 -0.00512 D19 -1.36169 -0.00001 0.00000 0.01578 0.01570 -1.34599 D20 2.70619 0.00000 0.00000 -0.01268 -0.01262 2.69356 D21 -1.01582 -0.00001 0.00000 -0.00375 -0.00389 -1.01971 D22 -3.02627 -0.00006 0.00000 -0.00479 -0.00484 -3.03111 D23 3.13625 0.00002 0.00000 -0.00449 -0.00456 3.13169 D24 1.12580 -0.00003 0.00000 -0.00553 -0.00551 1.12030 D25 1.10476 0.00002 0.00000 -0.00570 -0.00576 1.09900 D26 -0.90569 -0.00003 0.00000 -0.00674 -0.00671 -0.91239 D27 0.57176 0.00004 0.00000 0.03004 0.03000 0.60176 D28 -1.54440 0.00001 0.00000 0.03120 0.03116 -1.51324 D29 2.73396 0.00001 0.00000 0.03037 0.03032 2.76428 D30 -1.17512 0.00005 0.00000 0.00680 0.00689 -1.16823 D31 2.99191 0.00002 0.00000 0.00797 0.00806 2.99997 D32 0.98708 0.00002 0.00000 0.00714 0.00722 0.99430 D33 -2.95904 0.00003 0.00000 0.00104 0.00108 -2.95796 D34 1.20799 0.00000 0.00000 0.00220 0.00225 1.21024 D35 -0.79683 0.00000 0.00000 0.00137 0.00140 -0.79543 D36 -1.33084 0.00003 0.00000 0.00652 0.00643 -1.32441 D37 2.83618 0.00001 0.00000 0.00769 0.00760 2.84378 D38 0.83136 0.00001 0.00000 0.00685 0.00676 0.83812 D39 -0.00094 0.00002 0.00000 0.00420 0.00422 0.00327 D40 1.82513 -0.00004 0.00000 -0.03542 -0.03556 1.78957 D41 -1.93685 0.00000 0.00000 0.00632 0.00637 -1.93048 D42 -1.78095 -0.00003 0.00000 -0.04355 -0.04340 -1.82435 D43 0.04512 -0.00008 0.00000 -0.08316 -0.08317 -0.03805 D44 2.56633 -0.00005 0.00000 -0.04142 -0.04124 2.52509 D45 1.93005 0.00002 0.00000 0.00868 0.00866 1.93871 D46 -2.52707 -0.00003 0.00000 -0.03093 -0.03111 -2.55818 D47 -0.00586 0.00001 0.00000 0.01081 0.01082 0.00496 D48 2.26605 0.00008 0.00000 0.04718 0.04690 2.31295 D49 -0.33244 0.00002 0.00000 -0.00390 -0.00392 -0.33636 D50 -1.45381 0.00004 0.00000 -0.00517 -0.00511 -1.45892 D51 1.95567 0.00007 0.00000 0.00562 0.00561 1.96128 D52 -0.02989 -0.00002 0.00000 -0.00975 -0.00975 -0.03964 D53 -2.72832 0.00001 0.00000 0.03291 0.03300 -2.69532 D54 1.01822 -0.00001 0.00000 -0.00494 -0.00489 1.01333 D55 -3.13374 -0.00002 0.00000 -0.00437 -0.00437 -3.13811 D56 -1.10166 -0.00001 0.00000 -0.00525 -0.00519 -1.10685 D57 3.02887 0.00004 0.00000 -0.00458 -0.00456 3.02432 D58 -1.12309 0.00003 0.00000 -0.00401 -0.00404 -1.12713 D59 0.90899 0.00004 0.00000 -0.00488 -0.00485 0.90413 D60 0.03923 0.00000 0.00000 -0.00747 -0.00750 0.03174 D61 -1.95957 0.00000 0.00000 0.00593 0.00598 -1.95359 D62 2.69579 0.00004 0.00000 0.02699 0.02697 2.72276 D63 1.51697 0.00000 0.00000 0.02442 0.02444 1.54142 D64 -2.76074 -0.00001 0.00000 0.02356 0.02358 -2.73716 D65 -0.59814 -0.00003 0.00000 0.02284 0.02286 -0.57528 D66 -2.99524 0.00000 0.00000 0.00664 0.00657 -2.98867 D67 -0.98977 0.00000 0.00000 0.00578 0.00571 -0.98406 D68 1.17283 -0.00002 0.00000 0.00506 0.00499 1.17782 D69 -2.83766 -0.00001 0.00000 0.00566 0.00573 -2.83193 D70 -0.83219 -0.00001 0.00000 0.00480 0.00487 -0.82732 D71 1.33041 -0.00003 0.00000 0.00408 0.00415 1.33456 D72 -1.20344 -0.00005 0.00000 -0.00785 -0.00788 -1.21132 D73 0.80203 -0.00006 0.00000 -0.00872 -0.00874 0.79329 D74 2.96463 -0.00008 0.00000 -0.00944 -0.00946 2.95517 D75 0.01537 -0.00001 0.00000 -0.03134 -0.03135 -0.01598 D76 2.11576 -0.00001 0.00000 -0.03371 -0.03372 2.08203 D77 -2.13996 0.00001 0.00000 -0.03241 -0.03241 -2.17237 D78 -2.08291 -0.00002 0.00000 -0.03390 -0.03390 -2.11681 D79 0.01748 -0.00002 0.00000 -0.03628 -0.03628 -0.01880 D80 2.04495 0.00000 0.00000 -0.03498 -0.03497 2.00998 D81 2.17172 -0.00002 0.00000 -0.03272 -0.03272 2.13900 D82 -2.01107 -0.00002 0.00000 -0.03509 -0.03510 -2.04617 D83 0.01640 0.00000 0.00000 -0.03379 -0.03379 -0.01739 D84 -0.05644 -0.00001 0.00000 0.00147 0.00146 -0.05499 D85 1.98713 -0.00002 0.00000 0.00246 0.00244 1.98957 D86 -2.08456 0.00001 0.00000 0.00092 0.00092 -2.08364 D87 0.05295 0.00002 0.00000 0.00498 0.00500 0.05794 D88 -1.99153 0.00003 0.00000 0.00567 0.00568 -1.98585 D89 2.08173 0.00000 0.00000 0.00427 0.00427 2.08599 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.048739 0.001800 NO RMS Displacement 0.011023 0.001200 NO Predicted change in Energy=-1.899179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053885 0.572640 -0.750335 2 6 0 1.998347 -0.827657 -0.629340 3 6 0 1.038992 -1.369499 0.220740 4 6 0 -0.642314 -0.761130 -0.930126 5 6 0 -0.604850 0.632795 -1.059075 6 6 0 1.150755 1.327524 -0.011493 7 1 0 0.841333 -2.441483 0.223814 8 1 0 2.572328 -1.456664 -1.302003 9 1 0 2.671228 1.028868 -1.517917 10 1 0 -0.413539 -1.546753 -1.625765 11 1 0 -0.311848 1.272631 -1.868410 12 1 0 1.025145 2.391984 -0.204204 13 6 0 0.728155 0.877073 1.362896 14 1 0 1.450192 1.291948 2.096943 15 1 0 -0.253082 1.324461 1.620744 16 6 0 0.676470 -0.656991 1.499341 17 1 0 1.387848 -0.984899 2.285926 18 1 0 -0.325297 -0.983938 1.843288 19 8 0 -1.659244 1.199265 -0.311912 20 8 0 -1.729294 -1.119813 -0.099893 21 6 0 -2.359780 0.109538 0.345687 22 1 0 -2.220629 0.205064 1.430177 23 1 0 -3.400092 0.109211 -0.006171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406611 0.000000 3 C 2.396851 1.391614 0.000000 4 C 3.013429 2.658568 2.126357 0.000000 5 C 2.677277 3.015663 2.889520 1.400379 0.000000 6 C 1.389742 2.396863 2.709309 2.901975 2.159218 7 H 3.391782 2.161247 1.090059 2.521184 3.631589 8 H 2.165917 1.085164 2.162745 3.309982 3.810422 9 H 1.085559 2.165415 3.382201 3.811712 3.331681 10 H 3.368440 2.706871 2.356023 1.073990 2.260126 11 H 2.708648 3.359093 3.629072 2.264017 1.072504 12 H 2.160226 3.390273 3.785435 3.639988 2.546062 13 C 2.513162 2.913502 2.539336 3.133664 2.775341 14 H 2.998139 3.496544 3.282152 4.213889 3.823366 15 H 3.392543 3.842320 3.299528 3.317851 2.789906 16 C 2.910379 2.511527 1.507949 2.766287 3.138602 17 H 3.476840 2.982652 2.129463 3.809806 4.216256 18 H 3.848419 3.396710 2.154671 2.800352 3.334020 19 O 3.791069 4.193703 3.763342 2.293357 1.410988 20 O 4.195225 3.776370 2.797955 1.414024 2.292605 21 C 4.571233 4.563144 3.708748 2.309860 2.308015 22 H 4.812610 4.807065 3.816689 2.999274 2.998345 23 H 5.523986 5.514454 4.684393 3.035874 3.032511 6 7 8 9 10 6 C 0.000000 7 H 3.789001 0.000000 8 H 3.382010 2.508851 0.000000 9 H 2.161098 4.292491 2.496852 0.000000 10 H 3.648884 2.407527 3.004719 4.020105 0.000000 11 H 2.364394 4.416093 4.011028 3.013471 2.831634 12 H 1.089032 4.855862 4.290808 2.508687 4.427674 13 C 1.506798 3.510432 3.993619 3.478168 4.013788 14 H 2.129890 4.221117 4.512969 3.824572 5.038876 15 H 2.152897 4.163111 4.925450 4.300018 4.336985 16 C 2.538871 2.199673 3.475814 3.990617 3.427256 17 H 3.268279 2.583142 3.807728 4.491274 4.343041 18 H 3.310861 2.471469 4.302623 4.932368 3.515519 19 O 2.828921 4.449150 5.093176 4.498496 3.289165 20 O 3.780470 2.908560 4.479117 5.098256 2.059557 21 C 3.732951 4.095081 5.430798 5.443273 3.227658 22 H 3.834652 4.223166 5.761822 5.770630 3.958942 23 H 4.711106 4.954657 6.308800 6.323928 3.779525 11 12 13 14 15 11 H 0.000000 12 H 2.410411 0.000000 13 C 3.417515 2.199764 0.000000 14 H 4.339261 2.585735 1.110082 0.000000 15 H 3.490034 2.470609 1.108814 1.768888 0.000000 16 C 4.005242 3.509970 1.540987 2.180398 2.192021 17 H 5.024333 4.211370 2.180394 2.285526 2.910027 18 H 4.343845 4.172861 2.191781 2.897647 2.320226 19 O 2.059987 2.939409 2.934018 3.934433 2.393350 20 O 3.295542 4.464363 3.488032 4.555415 3.333807 21 C 3.232497 4.119425 3.340535 4.356705 2.745904 22 H 3.957755 4.241329 3.025136 3.885977 2.271696 23 H 3.789292 4.983272 4.416603 5.417307 3.745311 16 17 18 19 20 16 C 0.000000 17 H 1.110090 0.000000 18 H 1.108482 1.769406 0.000000 19 O 3.490255 4.561151 3.345247 0.000000 20 O 2.925654 3.927711 2.401171 2.329803 0.000000 21 C 3.337259 4.359706 2.752748 1.452822 1.451674 22 H 3.023426 3.894794 2.275229 2.082897 2.082745 23 H 4.412708 5.419885 3.750978 2.076595 2.076259 21 22 23 21 C 0.000000 22 H 1.097547 0.000000 23 H 1.098205 1.861026 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 -2.030648 -0.690359 -0.705166 2 6 0 -2.017832 0.716177 -0.698225 3 6 0 -1.078949 1.354094 0.106852 4 6 0 0.624922 0.705687 -0.987583 5 6 0 0.630015 -0.694598 -1.002935 6 6 0 -1.108428 -1.355025 0.094278 7 1 0 -0.913676 2.428300 0.023206 8 1 0 -2.607554 1.270805 -1.420856 9 1 0 -2.630616 -1.225905 -1.434322 10 1 0 0.375630 1.424962 -1.745180 11 1 0 0.359948 -1.406599 -1.758172 12 1 0 -0.949981 -2.427305 -0.011081 13 6 0 -0.705588 -0.781911 1.428332 14 1 0 -1.418000 -1.157589 2.192281 15 1 0 0.287543 -1.176894 1.723542 16 6 0 -0.700718 0.759026 1.439798 17 1 0 -1.425074 1.127924 2.195789 18 1 0 0.289238 1.143076 1.757955 19 8 0 1.697718 -1.166288 -0.210216 20 8 0 1.696974 1.163400 -0.187165 21 6 0 2.362244 -0.006024 0.358014 22 1 0 2.221301 -0.017418 1.446413 23 1 0 3.403600 -0.002657 0.009274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011942 1.0978602 1.0230525 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 383.3908691819 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.010633 0.000027 0.004020 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542164979385E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 0.000174217 -0.000653528 -0.000306095 2 6 0.000189933 0.000620950 -0.000197805 3 6 -0.000228908 -0.000007032 -0.000025285 4 6 -0.000315030 -0.001107341 0.000111901 5 6 0.000697333 0.000564455 0.000208343 6 6 -0.000812585 0.000041748 -0.000049606 7 1 0.000002461 0.000076705 -0.000016696 8 1 0.000050862 0.000020407 0.000048095 9 1 -0.000001479 -0.000020147 0.000025744 10 1 0.000043500 -0.000078101 -0.000094670 11 1 -0.000048943 0.000125930 -0.000211390 12 1 0.000288286 0.000197118 0.000178355 13 6 -0.000012624 0.000102955 0.000164774 14 1 0.000039950 -0.000034341 -0.000017814 15 1 0.000014398 0.000001184 0.000037521 16 6 -0.000043731 0.000044158 0.000061237 17 1 -0.000006577 0.000037061 0.000029089 18 1 0.000010357 -0.000010348 -0.000014695 19 8 0.000057000 0.000114252 0.000063812 20 8 -0.000044630 -0.000050806 -0.000059714 21 6 -0.000051661 0.000013232 0.000051220 22 1 0.000009720 -0.000003615 0.000008722 23 1 -0.000011848 0.000005103 0.000004956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107341 RMS 0.000248161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681757 RMS 0.000098136 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06295 0.00103 0.00357 0.00486 0.00510 Eigenvalues --- 0.00826 0.00859 0.01056 0.01251 0.01435 Eigenvalues --- 0.01529 0.01867 0.01914 0.01933 0.02288 Eigenvalues --- 0.02626 0.02754 0.02866 0.03103 0.03420 Eigenvalues --- 0.04279 0.05163 0.05318 0.05497 0.05695 Eigenvalues --- 0.06244 0.06423 0.06745 0.06959 0.07404 Eigenvalues --- 0.07659 0.08536 0.08935 0.09200 0.10207 Eigenvalues --- 0.10243 0.10547 0.11456 0.13761 0.20144 Eigenvalues --- 0.22229 0.23436 0.23725 0.23957 0.24463 Eigenvalues --- 0.25046 0.25075 0.25139 0.25566 0.26500 Eigenvalues --- 0.26981 0.27634 0.28257 0.30776 0.31967 Eigenvalues --- 0.32879 0.34821 0.36214 0.37431 0.42117 Eigenvalues --- 0.54335 0.56411 0.63117 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.50203 -0.46902 0.21978 0.20813 -0.19537 D42 D62 D53 A34 D48 1 -0.19084 -0.17593 0.16383 -0.15848 0.13562 RFO step: Lambda0=3.518124255D-06 Lambda=-2.54875269D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493258 RMS(Int)= 0.00003602 Iteration 2 RMS(Cart)= 0.00003013 RMS(Int)= 0.00002062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65811 -0.00041 0.00000 -0.00062 -0.00061 2.65750 R2 2.62623 0.00042 0.00000 0.00175 0.00175 2.62798 R3 2.05141 -0.00003 0.00000 -0.00039 -0.00039 2.05102 R4 2.62977 0.00033 0.00000 -0.00168 -0.00168 2.62809 R5 2.05066 -0.00001 0.00000 0.00034 0.00034 2.05100 R6 4.01823 -0.00018 0.00000 0.03412 0.03408 4.05232 R7 2.05991 -0.00001 0.00000 -0.00093 -0.00092 2.05899 R8 4.45224 0.00009 0.00000 0.01003 0.01005 4.46229 R9 2.84961 0.00017 0.00000 -0.00091 -0.00091 2.84870 R10 2.64633 0.00068 0.00000 0.00099 0.00100 2.64734 R11 2.02955 0.00002 0.00000 -0.00107 -0.00107 2.02848 R12 2.67212 -0.00001 0.00000 -0.00311 -0.00310 2.66902 R13 4.08033 -0.00020 0.00000 -0.02662 -0.02664 4.05370 R14 2.02674 0.00021 0.00000 0.00170 0.00169 2.02843 R15 2.66638 0.00002 0.00000 0.00257 0.00258 2.66896 R16 4.46806 -0.00005 0.00000 -0.00660 -0.00658 4.46148 R17 2.05797 0.00013 0.00000 0.00105 0.00105 2.05902 R18 2.84744 0.00007 0.00000 0.00114 0.00115 2.84858 R19 4.54957 -0.00003 0.00000 0.00957 0.00958 4.55915 R20 2.09775 0.00000 0.00000 0.00006 0.00006 2.09781 R21 2.09535 0.00000 0.00000 -0.00036 -0.00036 2.09499 R22 2.91204 0.00000 0.00000 -0.00006 -0.00006 2.91198 R23 2.09777 0.00001 0.00000 0.00010 0.00010 2.09787 R24 2.09473 -0.00001 0.00000 0.00017 0.00017 2.09490 R25 2.74544 0.00016 0.00000 -0.00078 -0.00080 2.74464 R26 2.74327 0.00017 0.00000 0.00132 0.00131 2.74457 R27 2.07406 0.00001 0.00000 0.00003 0.00003 2.07409 R28 2.07531 0.00001 0.00000 -0.00002 -0.00002 2.07529 A1 2.05936 0.00003 0.00000 -0.00075 -0.00075 2.05861 A2 2.09631 -0.00002 0.00000 0.00063 0.00063 2.09694 A3 2.11437 0.00000 0.00000 0.00012 0.00011 2.11448 A4 2.05712 0.00005 0.00000 0.00134 0.00134 2.05846 A5 2.09767 -0.00003 0.00000 -0.00066 -0.00066 2.09701 A6 2.11484 -0.00001 0.00000 -0.00028 -0.00029 2.11456 A7 1.67405 0.00004 0.00000 -0.00521 -0.00522 1.66883 A8 2.10555 0.00007 0.00000 0.00094 0.00092 2.10647 A9 1.54635 0.00005 0.00000 -0.00372 -0.00369 1.54266 A10 2.09406 -0.00009 0.00000 0.00350 0.00345 2.09751 A11 1.71077 -0.00007 0.00000 -0.00016 -0.00015 1.71061 A12 1.70484 0.00006 0.00000 -0.00724 -0.00722 1.69763 A13 2.00279 0.00001 0.00000 0.00092 0.00090 2.00369 A14 2.15540 0.00006 0.00000 -0.00897 -0.00898 2.14642 A15 1.88965 -0.00020 0.00000 -0.00890 -0.00889 1.88076 A16 1.79001 0.00007 0.00000 0.00088 0.00088 1.79089 A17 2.29533 -0.00002 0.00000 0.00600 0.00589 2.30122 A18 1.90405 -0.00002 0.00000 0.00201 0.00198 1.90604 A19 1.93745 0.00005 0.00000 0.00382 0.00371 1.94116 A20 1.87271 0.00009 0.00000 0.00827 0.00826 1.88097 A21 2.30585 0.00003 0.00000 -0.00422 -0.00430 2.30156 A22 1.90802 -0.00007 0.00000 -0.00208 -0.00208 1.90594 A23 1.79415 -0.00006 0.00000 -0.00252 -0.00252 1.79164 A24 1.94361 0.00001 0.00000 -0.00245 -0.00253 1.94108 A25 1.66662 -0.00008 0.00000 0.00246 0.00244 1.66906 A26 1.54265 -0.00006 0.00000 0.00111 0.00114 1.54378 A27 2.10808 0.00001 0.00000 -0.00180 -0.00184 2.10624 A28 2.09995 0.00000 0.00000 -0.00189 -0.00194 2.09801 A29 1.70607 0.00013 0.00000 0.00513 0.00514 1.71121 A30 1.68939 0.00005 0.00000 0.00673 0.00675 1.69614 A31 1.38205 0.00007 0.00000 0.00434 0.00434 1.38638 A32 2.13639 0.00010 0.00000 0.00825 0.00824 2.14463 A33 2.00563 -0.00004 0.00000 -0.00190 -0.00194 2.00369 A34 1.45582 -0.00014 0.00000 0.01128 0.01130 1.46712 A35 1.88494 0.00001 0.00000 -0.00102 -0.00102 1.88392 A36 1.91738 0.00004 0.00000 0.00075 0.00075 1.91813 A37 1.96901 -0.00006 0.00000 -0.00020 -0.00021 1.96880 A38 1.84526 -0.00001 0.00000 0.00060 0.00060 1.84586 A39 1.91274 -0.00002 0.00000 -0.00036 -0.00035 1.91239 A40 1.92986 0.00004 0.00000 0.00024 0.00024 1.93010 A41 1.96843 0.00008 0.00000 0.00059 0.00057 1.96900 A42 1.88302 0.00001 0.00000 0.00060 0.00060 1.88363 A43 1.91877 -0.00004 0.00000 -0.00056 -0.00056 1.91821 A44 1.91273 -0.00009 0.00000 -0.00055 -0.00055 1.91218 A45 1.92987 0.00002 0.00000 0.00028 0.00029 1.93016 A46 1.84642 0.00001 0.00000 -0.00041 -0.00042 1.84600 A47 1.87431 -0.00001 0.00000 0.00023 0.00024 1.87455 A48 1.87472 -0.00003 0.00000 -0.00027 -0.00025 1.87448 A49 1.86173 0.00013 0.00000 0.00011 0.00010 1.86183 A50 1.89741 -0.00004 0.00000 0.00046 0.00046 1.89787 A51 1.88806 -0.00002 0.00000 0.00046 0.00046 1.88852 A52 1.89857 -0.00004 0.00000 -0.00071 -0.00070 1.89787 A53 1.88897 -0.00002 0.00000 -0.00041 -0.00041 1.88855 A54 2.02273 0.00000 0.00000 0.00010 0.00010 2.02283 D1 0.00304 0.00004 0.00000 -0.00326 -0.00326 -0.00022 D2 2.97058 0.00010 0.00000 -0.00078 -0.00078 2.96979 D3 -2.96702 -0.00004 0.00000 -0.00327 -0.00327 -2.97030 D4 0.00052 0.00003 0.00000 -0.00080 -0.00080 -0.00028 D5 -1.15431 -0.00003 0.00000 -0.00517 -0.00517 -1.15948 D6 -1.60845 -0.00010 0.00000 -0.00628 -0.00627 -1.61472 D7 -2.94176 -0.00014 0.00000 -0.01239 -0.01239 -2.95414 D8 0.61162 -0.00002 0.00000 0.00387 0.00386 0.61548 D9 1.81389 0.00004 0.00000 -0.00510 -0.00510 1.80879 D10 1.35975 -0.00002 0.00000 -0.00621 -0.00621 1.35354 D11 0.02644 -0.00006 0.00000 -0.01232 -0.01232 0.01412 D12 -2.70337 0.00006 0.00000 0.00394 0.00393 -2.69944 D13 1.16350 0.00009 0.00000 -0.00290 -0.00290 1.16060 D14 2.96062 0.00005 0.00000 -0.00615 -0.00616 2.95447 D15 1.61975 0.00009 0.00000 -0.00421 -0.00422 1.61553 D16 -0.62388 0.00002 0.00000 0.00800 0.00802 -0.61587 D17 -1.80224 0.00003 0.00000 -0.00537 -0.00536 -1.80760 D18 -0.00512 -0.00001 0.00000 -0.00862 -0.00862 -0.01374 D19 -1.34599 0.00003 0.00000 -0.00668 -0.00669 -1.35268 D20 2.69356 -0.00004 0.00000 0.00554 0.00555 2.69912 D21 -1.01971 0.00005 0.00000 0.00179 0.00176 -1.01796 D22 -3.03111 0.00012 0.00000 0.00268 0.00267 -3.02844 D23 3.13169 -0.00001 0.00000 0.00206 0.00204 3.13373 D24 1.12030 0.00005 0.00000 0.00295 0.00296 1.12325 D25 1.09900 -0.00002 0.00000 0.00276 0.00275 1.10174 D26 -0.91239 0.00005 0.00000 0.00366 0.00366 -0.90873 D27 0.60176 -0.00003 0.00000 -0.01405 -0.01406 0.58770 D28 -1.51324 0.00003 0.00000 -0.01414 -0.01415 -1.52738 D29 2.76428 0.00003 0.00000 -0.01368 -0.01369 2.75059 D30 -1.16823 -0.00009 0.00000 -0.00432 -0.00430 -1.17253 D31 2.99997 -0.00004 0.00000 -0.00441 -0.00439 2.99558 D32 0.99430 -0.00003 0.00000 -0.00395 -0.00393 0.99037 D33 -2.95796 -0.00004 0.00000 -0.00073 -0.00072 -2.95868 D34 1.21024 0.00001 0.00000 -0.00082 -0.00081 1.20943 D35 -0.79543 0.00001 0.00000 -0.00036 -0.00036 -0.79578 D36 -1.32441 -0.00008 0.00000 -0.00406 -0.00408 -1.32849 D37 2.84378 -0.00002 0.00000 -0.00414 -0.00416 2.83962 D38 0.83812 -0.00002 0.00000 -0.00369 -0.00371 0.83441 D39 0.00327 -0.00004 0.00000 -0.00212 -0.00212 0.00115 D40 1.78957 0.00009 0.00000 0.01675 0.01672 1.80629 D41 -1.93048 0.00001 0.00000 -0.00232 -0.00231 -1.93278 D42 -1.82435 -0.00002 0.00000 0.01913 0.01916 -1.80518 D43 -0.03805 0.00011 0.00000 0.03801 0.03801 -0.00004 D44 2.52509 0.00003 0.00000 0.01894 0.01898 2.54407 D45 1.93871 -0.00007 0.00000 -0.00454 -0.00455 1.93416 D46 -2.55818 0.00006 0.00000 0.01433 0.01430 -2.54388 D47 0.00496 -0.00001 0.00000 -0.00473 -0.00473 0.00023 D48 2.31295 -0.00014 0.00000 -0.02234 -0.02240 2.29055 D49 -0.33636 -0.00002 0.00000 0.00182 0.00182 -0.33454 D50 -1.45892 -0.00011 0.00000 0.00122 0.00123 -1.45769 D51 1.96128 -0.00018 0.00000 -0.00526 -0.00526 1.95601 D52 -0.03964 0.00002 0.00000 0.00358 0.00358 -0.03606 D53 -2.69532 0.00000 0.00000 -0.01591 -0.01589 -2.71122 D54 1.01333 0.00000 0.00000 0.00245 0.00246 1.01580 D55 -3.13811 0.00002 0.00000 0.00216 0.00216 -3.13595 D56 -1.10685 0.00001 0.00000 0.00265 0.00267 -1.10418 D57 3.02432 -0.00006 0.00000 0.00227 0.00227 3.02659 D58 -1.12713 -0.00005 0.00000 0.00198 0.00197 -1.12516 D59 0.90413 -0.00006 0.00000 0.00247 0.00248 0.90662 D60 0.03174 0.00000 0.00000 0.00397 0.00396 0.03570 D61 -1.95359 -0.00004 0.00000 -0.00335 -0.00334 -1.95693 D62 2.72276 -0.00004 0.00000 -0.01154 -0.01154 2.71122 D63 1.54142 -0.00002 0.00000 -0.01131 -0.01131 1.53011 D64 -2.73716 0.00000 0.00000 -0.01076 -0.01076 -2.74792 D65 -0.57528 0.00003 0.00000 -0.01003 -0.01003 -0.58530 D66 -2.98867 -0.00008 0.00000 -0.00469 -0.00471 -2.99338 D67 -0.98406 -0.00006 0.00000 -0.00414 -0.00416 -0.98822 D68 1.17782 -0.00003 0.00000 -0.00341 -0.00343 1.17439 D69 -2.83193 -0.00003 0.00000 -0.00440 -0.00439 -2.83632 D70 -0.82732 -0.00001 0.00000 -0.00385 -0.00384 -0.83116 D71 1.33456 0.00003 0.00000 -0.00312 -0.00311 1.33145 D72 -1.21132 0.00008 0.00000 0.00402 0.00401 -1.20731 D73 0.79329 0.00010 0.00000 0.00457 0.00456 0.79785 D74 2.95517 0.00013 0.00000 0.00530 0.00529 2.96046 D75 -0.01598 0.00000 0.00000 0.01440 0.01440 -0.00158 D76 2.08203 -0.00001 0.00000 0.01516 0.01516 2.09719 D77 -2.17237 -0.00003 0.00000 0.01449 0.01449 -2.15788 D78 -2.11681 0.00003 0.00000 0.01608 0.01607 -2.10074 D79 -0.01880 0.00003 0.00000 0.01684 0.01684 -0.00196 D80 2.00998 0.00001 0.00000 0.01617 0.01617 2.02615 D81 2.13900 0.00003 0.00000 0.01541 0.01541 2.15441 D82 -2.04617 0.00003 0.00000 0.01618 0.01617 -2.03000 D83 -0.01739 0.00000 0.00000 0.01550 0.01551 -0.00188 D84 -0.05499 0.00000 0.00000 -0.00171 -0.00171 -0.05670 D85 1.98957 0.00001 0.00000 -0.00224 -0.00225 1.98733 D86 -2.08364 -0.00003 0.00000 -0.00151 -0.00151 -2.08515 D87 0.05794 -0.00001 0.00000 -0.00111 -0.00111 0.05683 D88 -1.98585 -0.00002 0.00000 -0.00135 -0.00135 -1.98720 D89 2.08599 0.00002 0.00000 -0.00073 -0.00073 2.08526 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.021029 0.001800 NO RMS Displacement 0.004932 0.001200 NO Predicted change in Energy=-1.112259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049539 0.572827 -0.752851 2 6 0 2.001110 -0.827093 -0.628226 3 6 0 1.048561 -1.372736 0.225615 4 6 0 -0.648097 -0.760822 -0.934272 5 6 0 -0.600783 0.633836 -1.057715 6 6 0 1.141814 1.324698 -0.014823 7 1 0 0.852461 -2.444513 0.227768 8 1 0 2.577847 -1.454486 -1.300328 9 1 0 2.664054 1.030699 -1.521434 10 1 0 -0.410233 -1.549217 -1.622818 11 1 0 -0.314587 1.271669 -1.872238 12 1 0 1.019776 2.390858 -0.203528 13 6 0 0.727542 0.874897 1.362975 14 1 0 1.455917 1.288925 2.091263 15 1 0 -0.251153 1.323229 1.627930 16 6 0 0.675719 -0.659074 1.500028 17 1 0 1.380657 -0.985388 2.293125 18 1 0 -0.328557 -0.986750 1.836172 19 8 0 -1.654958 1.202452 -0.309297 20 8 0 -1.733826 -1.117270 -0.104231 21 6 0 -2.359296 0.113987 0.345389 22 1 0 -2.218953 0.205101 1.430123 23 1 0 -3.399845 0.118343 -0.005714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406290 0.000000 3 C 2.396783 1.390727 0.000000 4 C 3.014759 2.667650 2.144394 0.000000 5 C 2.668496 3.014734 2.897171 1.400910 0.000000 6 C 1.390669 2.396843 2.709734 2.898027 2.145124 7 H 3.391010 2.160594 1.089571 2.537090 3.638766 8 H 2.165373 1.085343 2.161921 3.319922 3.810989 9 H 1.085355 2.165343 3.382085 3.811122 3.321399 10 H 3.363093 2.706521 2.361341 1.073426 2.263045 11 H 2.707489 3.363751 3.640334 2.263189 1.073399 12 H 2.160418 3.390958 3.788091 3.639900 2.538300 13 C 2.513095 2.912667 2.539389 3.137722 2.771695 14 H 2.992352 3.488608 3.275824 4.216894 3.817750 15 H 3.394762 3.845363 3.305143 3.326516 2.794672 16 C 2.912117 2.512838 1.507465 2.772843 3.137375 17 H 3.486174 2.990704 2.129535 3.818686 4.216173 18 H 3.845863 3.395010 2.153911 2.797947 3.327910 19 O 3.783711 4.193758 3.771835 2.293208 1.412352 20 O 4.194161 3.782661 2.813492 1.412385 2.293315 21 C 4.566672 4.565819 3.719971 2.308901 2.308964 22 H 4.808391 4.807407 3.823226 2.998493 2.998604 23 H 5.519109 5.518305 4.697355 3.034348 3.034335 6 7 8 9 10 6 C 0.000000 7 H 3.788077 0.000000 8 H 3.382097 2.508424 0.000000 9 H 2.161834 4.291699 2.496491 0.000000 10 H 3.640589 2.412596 3.006925 4.014659 0.000000 11 H 2.360912 4.425159 4.015616 3.008892 2.833506 12 H 1.089587 4.857450 4.291530 2.508099 4.425325 13 C 1.507405 3.510382 3.992849 3.477668 4.010713 14 H 2.129681 4.216080 4.504212 3.818096 5.033087 15 H 2.153833 4.168249 4.928858 4.301453 4.340923 16 C 2.539167 2.199471 3.477465 3.992248 3.424005 17 H 3.274167 2.583357 3.816572 4.501397 4.342787 18 H 3.306201 2.471202 4.301581 4.929436 3.505374 19 O 2.814888 4.458244 5.094910 4.489169 3.293381 20 O 3.773660 2.925863 4.487192 5.095448 2.060239 21 C 3.722008 4.107936 5.435428 5.436859 3.230934 22 H 3.825718 4.230803 5.763583 5.765159 3.958478 23 H 4.699154 4.970398 6.315269 6.316698 3.785969 11 12 13 14 15 11 H 0.000000 12 H 2.411991 0.000000 13 C 3.421997 2.199425 0.000000 14 H 4.341005 2.582739 1.110114 0.000000 15 H 3.501122 2.471706 1.108624 1.769165 0.000000 16 C 4.010068 3.510351 1.540953 2.180131 2.192026 17 H 5.031739 4.214564 2.180000 2.284494 2.904307 18 H 4.341998 4.169725 2.192029 2.903122 2.320638 19 O 2.060138 2.928771 2.929180 3.930358 2.395434 20 O 3.293496 4.460846 3.489950 4.558994 3.339871 21 C 3.230934 4.111396 3.338118 4.357110 2.747989 22 H 3.958505 4.235057 3.022410 3.887988 2.271910 23 H 3.785881 4.973580 4.413729 5.417195 3.746305 16 17 18 19 20 16 C 0.000000 17 H 1.110144 0.000000 18 H 1.108574 1.769243 0.000000 19 O 3.488695 4.557872 3.339907 0.000000 20 O 2.930784 3.932519 2.399370 2.330103 0.000000 21 C 3.337983 4.357700 2.749173 1.452399 1.452365 22 H 3.021723 3.888345 2.271339 2.082878 2.082848 23 H 4.413826 5.418125 3.747877 2.076556 2.076551 21 22 23 21 C 0.000000 22 H 1.097564 0.000000 23 H 1.098196 1.861092 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 -2.024208 -0.700779 -0.703785 2 6 0 -2.022926 0.705508 -0.701310 3 6 0 -1.093165 1.354887 0.103657 4 6 0 0.628466 0.701748 -0.995351 5 6 0 0.628118 -0.699160 -0.997104 6 6 0 -1.095571 -1.354841 0.098586 7 1 0 -0.932801 2.428769 0.012950 8 1 0 -2.616943 1.252455 -1.426543 9 1 0 -2.619452 -1.244031 -1.430804 10 1 0 0.367861 1.418930 -1.750320 11 1 0 0.367208 -1.414574 -1.753606 12 1 0 -0.937263 -2.428670 0.003569 13 6 0 -0.703127 -0.773415 1.432828 14 1 0 -1.420847 -1.146795 2.192971 15 1 0 0.288636 -1.163973 1.737652 16 6 0 -0.702968 0.767535 1.436029 17 1 0 -1.422178 1.137696 2.196383 18 1 0 0.288232 1.156655 1.744321 19 8 0 1.696983 -1.164950 -0.200043 20 8 0 1.697733 1.165152 -0.197382 21 6 0 2.361596 -0.000729 0.358832 22 1 0 2.219125 -0.001920 1.447109 23 1 0 3.403397 -0.000684 0.011434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000275 1.0977208 1.0230860 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 383.3595345718 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003042 0.000083 -0.001349 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543288683298E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.000064634 0.000136597 0.000048956 2 6 -0.000074355 -0.000130041 0.000092773 3 6 0.000133727 0.000037823 -0.000029183 4 6 -0.000020665 0.000165040 -0.000012420 5 6 -0.000075167 -0.000163366 -0.000050746 6 6 0.000110038 -0.000020890 0.000008269 7 1 0.000005856 0.000001183 -0.000001229 8 1 -0.000001924 -0.000001643 0.000001345 9 1 -0.000005961 0.000001851 -0.000003707 10 1 -0.000018793 0.000003296 0.000003156 11 1 -0.000014001 -0.000011306 -0.000006036 12 1 -0.000005973 -0.000008981 0.000000244 13 6 0.000009858 -0.000003473 -0.000013618 14 1 0.000007327 -0.000006052 -0.000004831 15 1 0.000004043 0.000006777 0.000005388 16 6 -0.000001312 -0.000018299 -0.000010597 17 1 -0.000004391 -0.000006751 -0.000000244 18 1 -0.000002881 0.000003408 -0.000003372 19 8 0.000003775 -0.000000815 -0.000003857 20 8 0.000011213 0.000013157 -0.000018929 21 6 0.000002172 0.000001911 -0.000002149 22 1 0.000001755 0.000000435 -0.000001006 23 1 0.000000296 0.000000140 0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165040 RMS 0.000047318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127750 RMS 0.000019083 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06345 0.00102 0.00350 0.00438 0.00503 Eigenvalues --- 0.00827 0.00858 0.01088 0.01245 0.01455 Eigenvalues --- 0.01528 0.01867 0.01916 0.01928 0.02293 Eigenvalues --- 0.02626 0.02754 0.02875 0.03115 0.03440 Eigenvalues --- 0.04287 0.05172 0.05309 0.05503 0.05695 Eigenvalues --- 0.06244 0.06423 0.06746 0.06960 0.07414 Eigenvalues --- 0.07657 0.08536 0.08934 0.09202 0.10207 Eigenvalues --- 0.10243 0.10547 0.11455 0.13757 0.20145 Eigenvalues --- 0.22236 0.23427 0.23724 0.23955 0.24461 Eigenvalues --- 0.25046 0.25075 0.25139 0.25567 0.26500 Eigenvalues --- 0.26980 0.27634 0.28257 0.30776 0.31968 Eigenvalues --- 0.32878 0.34819 0.36215 0.37416 0.42113 Eigenvalues --- 0.54335 0.56422 0.63076 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.50619 -0.47492 0.21403 0.20315 -0.19057 D42 D62 D53 A34 R8 1 -0.18615 -0.17605 0.16282 -0.15468 -0.14023 RFO step: Lambda0=1.901586036D-07 Lambda=-3.46631164D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071753 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65750 0.00007 0.00000 0.00003 0.00003 2.65753 R2 2.62798 -0.00011 0.00000 0.00004 0.00004 2.62802 R3 2.05102 0.00000 0.00000 -0.00002 -0.00002 2.05101 R4 2.62809 -0.00013 0.00000 -0.00006 -0.00006 2.62803 R5 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R6 4.05232 0.00005 0.00000 0.00044 0.00044 4.05276 R7 2.05899 -0.00001 0.00000 0.00003 0.00003 2.05903 R8 4.46229 0.00001 0.00000 -0.00052 -0.00052 4.46177 R9 2.84870 -0.00002 0.00000 -0.00006 -0.00006 2.84863 R10 2.64734 -0.00012 0.00000 -0.00002 -0.00002 2.64732 R11 2.02848 -0.00001 0.00000 0.00000 0.00000 2.02848 R12 2.66902 -0.00001 0.00000 -0.00006 -0.00006 2.66896 R13 4.05370 0.00005 0.00000 -0.00175 -0.00175 4.05195 R14 2.02843 -0.00002 0.00000 0.00006 0.00006 2.02849 R15 2.66896 0.00000 0.00000 0.00007 0.00007 2.66903 R16 4.46148 0.00003 0.00000 0.00120 0.00120 4.46268 R17 2.05902 -0.00001 0.00000 -0.00001 -0.00001 2.05901 R18 2.84858 -0.00001 0.00000 0.00005 0.00005 2.84864 R19 4.55915 0.00001 0.00000 -0.00039 -0.00039 4.55875 R20 2.09781 0.00000 0.00000 0.00001 0.00001 2.09782 R21 2.09499 0.00000 0.00000 -0.00004 -0.00004 2.09495 R22 2.91198 0.00000 0.00000 0.00002 0.00002 2.91200 R23 2.09787 0.00000 0.00000 -0.00002 -0.00002 2.09785 R24 2.09490 0.00000 0.00000 0.00003 0.00003 2.09493 R25 2.74464 -0.00002 0.00000 -0.00005 -0.00005 2.74459 R26 2.74457 -0.00002 0.00000 0.00002 0.00002 2.74460 R27 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 R28 2.07529 0.00000 0.00000 0.00000 0.00000 2.07529 A1 2.05861 0.00000 0.00000 -0.00011 -0.00011 2.05850 A2 2.09694 0.00000 0.00000 0.00005 0.00005 2.09699 A3 2.11448 0.00000 0.00000 0.00004 0.00004 2.11452 A4 2.05846 0.00000 0.00000 0.00001 0.00001 2.05847 A5 2.09701 0.00000 0.00000 -0.00002 -0.00002 2.09699 A6 2.11456 0.00000 0.00000 -0.00001 -0.00001 2.11455 A7 1.66883 0.00000 0.00000 -0.00003 -0.00003 1.66881 A8 2.10647 -0.00001 0.00000 -0.00008 -0.00008 2.10639 A9 1.54266 0.00000 0.00000 0.00036 0.00036 1.54301 A10 2.09751 0.00001 0.00000 0.00014 0.00014 2.09766 A11 1.71061 0.00000 0.00000 0.00039 0.00039 1.71101 A12 1.69763 0.00000 0.00000 -0.00053 -0.00053 1.69710 A13 2.00369 0.00000 0.00000 0.00000 0.00000 2.00369 A14 2.14642 -0.00001 0.00000 -0.00062 -0.00062 2.14580 A15 1.88076 0.00002 0.00000 0.00030 0.00029 1.88105 A16 1.79089 0.00000 0.00000 0.00022 0.00022 1.79111 A17 2.30122 0.00001 0.00000 0.00000 0.00000 2.30122 A18 1.90604 0.00001 0.00000 -0.00001 -0.00001 1.90602 A19 1.94116 -0.00001 0.00000 0.00002 0.00002 1.94118 A20 1.88097 0.00000 0.00000 -0.00024 -0.00024 1.88072 A21 2.30156 0.00000 0.00000 -0.00034 -0.00034 2.30122 A22 1.90594 0.00002 0.00000 0.00000 0.00000 1.90594 A23 1.79164 -0.00001 0.00000 -0.00049 -0.00049 1.79115 A24 1.94108 -0.00001 0.00000 -0.00016 -0.00016 1.94092 A25 1.66906 0.00000 0.00000 0.00003 0.00003 1.66910 A26 1.54378 0.00000 0.00000 -0.00036 -0.00036 1.54342 A27 2.10624 0.00000 0.00000 0.00007 0.00007 2.10631 A28 2.09801 0.00000 0.00000 -0.00028 -0.00028 2.09773 A29 1.71121 0.00000 0.00000 -0.00049 -0.00049 1.71072 A30 1.69614 0.00001 0.00000 0.00104 0.00104 1.69718 A31 1.38638 0.00000 0.00000 -0.00009 -0.00009 1.38629 A32 2.14463 0.00000 0.00000 0.00110 0.00110 2.14573 A33 2.00369 0.00000 0.00000 -0.00002 -0.00002 2.00367 A34 1.46712 0.00002 0.00000 0.00076 0.00076 1.46787 A35 1.88392 0.00000 0.00000 -0.00009 -0.00009 1.88383 A36 1.91813 0.00000 0.00000 0.00001 0.00001 1.91814 A37 1.96880 0.00000 0.00000 0.00003 0.00003 1.96883 A38 1.84586 0.00000 0.00000 0.00006 0.00006 1.84592 A39 1.91239 0.00000 0.00000 -0.00003 -0.00003 1.91236 A40 1.93010 0.00000 0.00000 0.00002 0.00002 1.93012 A41 1.96900 -0.00001 0.00000 -0.00012 -0.00012 1.96888 A42 1.88363 0.00000 0.00000 0.00010 0.00010 1.88372 A43 1.91821 0.00001 0.00000 0.00000 0.00000 1.91822 A44 1.91218 0.00001 0.00000 0.00009 0.00009 1.91227 A45 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93015 A46 1.84600 0.00000 0.00000 -0.00005 -0.00005 1.84595 A47 1.87455 0.00000 0.00000 -0.00002 -0.00002 1.87454 A48 1.87448 0.00001 0.00000 0.00003 0.00003 1.87451 A49 1.86183 -0.00002 0.00000 -0.00001 -0.00001 1.86182 A50 1.89787 0.00001 0.00000 0.00002 0.00002 1.89788 A51 1.88852 0.00001 0.00000 0.00002 0.00002 1.88854 A52 1.89787 0.00000 0.00000 0.00001 0.00001 1.89788 A53 1.88855 0.00001 0.00000 -0.00003 -0.00003 1.88852 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -0.00022 0.00000 0.00000 0.00012 0.00012 -0.00010 D2 2.96979 -0.00001 0.00000 0.00004 0.00004 2.96983 D3 -2.97030 0.00001 0.00000 0.00026 0.00026 -2.97004 D4 -0.00028 0.00000 0.00000 0.00017 0.00017 -0.00011 D5 -1.15948 0.00000 0.00000 -0.00068 -0.00068 -1.16016 D6 -1.61472 0.00001 0.00000 -0.00048 -0.00047 -1.61520 D7 -2.95414 0.00000 0.00000 -0.00014 -0.00014 -2.95428 D8 0.61548 0.00000 0.00000 0.00050 0.00050 0.61598 D9 1.80879 -0.00001 0.00000 -0.00082 -0.00082 1.80797 D10 1.35354 0.00000 0.00000 -0.00061 -0.00061 1.35293 D11 0.01412 0.00000 0.00000 -0.00027 -0.00027 0.01385 D12 -2.69944 0.00000 0.00000 0.00036 0.00036 -2.69907 D13 1.16060 -0.00001 0.00000 -0.00071 -0.00071 1.15989 D14 2.95447 -0.00001 0.00000 -0.00028 -0.00028 2.95419 D15 1.61553 -0.00001 0.00000 -0.00055 -0.00055 1.61498 D16 -0.61587 -0.00001 0.00000 -0.00011 -0.00011 -0.61597 D17 -1.80760 0.00000 0.00000 -0.00062 -0.00062 -1.80822 D18 -0.01374 0.00000 0.00000 -0.00019 -0.00019 -0.01393 D19 -1.35268 0.00000 0.00000 -0.00046 -0.00046 -1.35314 D20 2.69912 0.00000 0.00000 -0.00002 -0.00002 2.69910 D21 -1.01796 0.00000 0.00000 0.00103 0.00103 -1.01693 D22 -3.02844 -0.00001 0.00000 0.00083 0.00083 -3.02761 D23 3.13373 0.00001 0.00000 0.00103 0.00103 3.13476 D24 1.12325 0.00000 0.00000 0.00083 0.00083 1.12408 D25 1.10174 0.00001 0.00000 0.00107 0.00107 1.10281 D26 -0.90873 0.00000 0.00000 0.00087 0.00087 -0.90787 D27 0.58770 0.00000 0.00000 -0.00070 -0.00070 0.58700 D28 -1.52738 0.00000 0.00000 -0.00081 -0.00081 -1.52819 D29 2.75059 0.00000 0.00000 -0.00080 -0.00080 2.74979 D30 -1.17253 0.00001 0.00000 -0.00038 -0.00038 -1.17290 D31 2.99558 0.00000 0.00000 -0.00049 -0.00049 2.99509 D32 0.99037 0.00000 0.00000 -0.00048 -0.00048 0.98989 D33 -2.95868 0.00000 0.00000 -0.00056 -0.00056 -2.95924 D34 1.20943 0.00000 0.00000 -0.00066 -0.00066 1.20876 D35 -0.79578 0.00000 0.00000 -0.00066 -0.00066 -0.79644 D36 -1.32849 0.00000 0.00000 -0.00083 -0.00083 -1.32932 D37 2.83962 0.00000 0.00000 -0.00094 -0.00094 2.83868 D38 0.83441 0.00000 0.00000 -0.00093 -0.00093 0.83348 D39 0.00115 0.00000 0.00000 -0.00114 -0.00114 0.00001 D40 1.80629 -0.00001 0.00000 0.00059 0.00059 1.80688 D41 -1.93278 0.00000 0.00000 -0.00045 -0.00045 -1.93323 D42 -1.80518 0.00000 0.00000 -0.00072 -0.00072 -1.80590 D43 -0.00004 -0.00001 0.00000 0.00101 0.00101 0.00096 D44 2.54407 0.00000 0.00000 -0.00003 -0.00003 2.54404 D45 1.93416 0.00000 0.00000 -0.00074 -0.00074 1.93342 D46 -2.54388 0.00000 0.00000 0.00098 0.00098 -2.54290 D47 0.00023 0.00001 0.00000 -0.00006 -0.00006 0.00017 D48 2.29055 0.00000 0.00000 -0.00037 -0.00037 2.29018 D49 -0.33454 0.00001 0.00000 0.00031 0.00031 -0.33423 D50 -1.45769 0.00000 0.00000 -0.00035 -0.00035 -1.45804 D51 1.95601 0.00001 0.00000 0.00040 0.00040 1.95641 D52 -0.03606 -0.00001 0.00000 -0.00003 -0.00003 -0.03610 D53 -2.71122 -0.00001 0.00000 -0.00005 -0.00005 -2.71127 D54 1.01580 0.00000 0.00000 0.00112 0.00112 1.01692 D55 -3.13595 0.00000 0.00000 0.00110 0.00110 -3.13486 D56 -1.10418 0.00000 0.00000 0.00120 0.00120 -1.10297 D57 3.02659 0.00001 0.00000 0.00080 0.00080 3.02739 D58 -1.12516 0.00001 0.00000 0.00078 0.00078 -1.12438 D59 0.90662 0.00001 0.00000 0.00088 0.00088 0.90750 D60 0.03570 0.00000 0.00000 0.00013 0.00013 0.03583 D61 -1.95693 0.00000 0.00000 0.00064 0.00064 -1.95629 D62 2.71122 0.00001 0.00000 -0.00076 -0.00076 2.71046 D63 1.53011 0.00000 0.00000 -0.00136 -0.00136 1.52875 D64 -2.74792 0.00000 0.00000 -0.00134 -0.00134 -2.74925 D65 -0.58530 -0.00001 0.00000 -0.00128 -0.00128 -0.58659 D66 -2.99338 0.00000 0.00000 -0.00075 -0.00075 -2.99413 D67 -0.98822 0.00000 0.00000 -0.00072 -0.00072 -0.98894 D68 1.17439 -0.00001 0.00000 -0.00067 -0.00067 1.17372 D69 -2.83632 -0.00001 0.00000 -0.00120 -0.00120 -2.83752 D70 -0.83116 -0.00001 0.00000 -0.00118 -0.00118 -0.83234 D71 1.33145 -0.00001 0.00000 -0.00112 -0.00112 1.33033 D72 -1.20731 0.00000 0.00000 -0.00078 -0.00078 -1.20809 D73 0.79785 0.00000 0.00000 -0.00076 -0.00076 0.79710 D74 2.96046 0.00000 0.00000 -0.00070 -0.00070 2.95976 D75 -0.00158 0.00001 0.00000 0.00130 0.00130 -0.00029 D76 2.09719 0.00000 0.00000 0.00140 0.00140 2.09860 D77 -2.15788 0.00001 0.00000 0.00139 0.00139 -2.15649 D78 -2.10074 0.00000 0.00000 0.00141 0.00141 -2.09933 D79 -0.00196 0.00000 0.00000 0.00152 0.00152 -0.00045 D80 2.02615 0.00000 0.00000 0.00150 0.00150 2.02765 D81 2.15441 0.00000 0.00000 0.00135 0.00135 2.15576 D82 -2.03000 0.00000 0.00000 0.00146 0.00146 -2.02854 D83 -0.00188 0.00000 0.00000 0.00144 0.00144 -0.00044 D84 -0.05670 0.00000 0.00000 -0.00015 -0.00015 -0.05685 D85 1.98733 0.00000 0.00000 -0.00013 -0.00013 1.98720 D86 -2.08515 0.00000 0.00000 -0.00011 -0.00011 -2.08526 D87 0.05683 0.00000 0.00000 0.00011 0.00011 0.05695 D88 -1.98720 0.00001 0.00000 0.00009 0.00009 -1.98710 D89 2.08526 0.00000 0.00000 0.00011 0.00011 2.08538 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003299 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-7.823659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049025 0.573129 -0.752845 2 6 0 2.001436 -0.826821 -0.628071 3 6 0 1.049121 -1.372954 0.225668 4 6 0 -0.647953 -0.760821 -0.933924 5 6 0 -0.600502 0.633749 -1.058207 6 6 0 1.140755 1.324412 -0.014847 7 1 0 0.853560 -2.444848 0.227658 8 1 0 2.578601 -1.453924 -1.300082 9 1 0 2.663163 1.031329 -1.521521 10 1 0 -0.410176 -1.549657 -1.621996 11 1 0 -0.314934 1.270791 -1.873613 12 1 0 1.018030 2.390505 -0.203450 13 6 0 0.727506 0.874364 1.363209 14 1 0 1.456596 1.288144 2.090934 15 1 0 -0.250887 1.322776 1.629050 16 6 0 0.675616 -0.659635 1.500039 17 1 0 1.380035 -0.986138 2.293503 18 1 0 -0.328878 -0.987355 1.835545 19 8 0 -1.654665 1.202936 -0.310134 20 8 0 -1.733666 -1.116633 -0.103641 21 6 0 -2.358987 0.114956 0.345318 22 1 0 -2.218506 0.206728 1.429976 23 1 0 -3.399580 0.119142 -0.005654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406305 0.000000 3 C 2.396776 1.390696 0.000000 4 C 3.014283 2.667801 2.144626 0.000000 5 C 2.667754 3.014691 2.897663 1.400901 0.000000 6 C 1.390690 2.396793 2.709618 2.896960 2.144199 7 H 3.390975 2.160533 1.089589 2.537669 3.639438 8 H 2.165379 1.085347 2.161892 3.320408 3.810981 9 H 1.085347 2.165377 3.382068 3.810586 3.320277 10 H 3.362933 2.706705 2.361067 1.073426 2.263039 11 H 2.707611 3.364063 3.641018 2.263043 1.073432 12 H 2.160472 3.390954 3.787972 3.638673 2.537014 13 C 2.512934 2.912408 2.539267 3.137283 2.772140 14 H 2.991537 3.487536 3.275163 4.216296 3.817980 15 H 3.394847 3.845558 3.305520 3.326841 2.796129 16 C 2.912292 2.512887 1.507432 2.772409 3.137824 17 H 3.486989 2.991172 2.129571 3.818349 4.216696 18 H 3.845685 3.394927 2.153897 2.796978 3.327996 19 O 3.782852 4.193813 3.772633 2.293235 1.412391 20 O 4.193508 3.782857 2.813904 1.412355 2.293272 21 C 4.565791 4.565930 3.720672 2.308914 2.308961 22 H 4.807367 4.807462 3.824022 2.998469 2.998557 23 H 5.518305 5.518444 4.697958 3.034382 3.034391 6 7 8 9 10 6 C 0.000000 7 H 3.787956 0.000000 8 H 3.382067 2.508324 0.000000 9 H 2.161872 4.291632 2.496531 0.000000 10 H 3.639861 2.412388 3.007588 4.014599 0.000000 11 H 2.361549 4.425685 4.015663 3.008384 2.833251 12 H 1.089581 4.857318 4.291575 2.508214 4.424581 13 C 1.507434 3.510347 3.992568 3.477510 4.010194 14 H 2.129644 4.215528 4.502979 3.817275 5.032276 15 H 2.153850 4.168776 4.929085 4.301480 4.341146 16 C 2.539227 2.199455 3.477489 3.992434 3.423184 17 H 3.274809 2.583162 3.816967 4.502333 4.342067 18 H 3.305758 2.471385 4.301543 4.929228 3.503910 19 O 2.813596 4.459456 5.095041 4.487823 3.293404 20 O 3.772119 2.927056 4.487860 5.094727 2.060228 21 C 3.720309 4.109368 5.435853 5.435699 3.230964 22 H 3.823790 4.232495 5.763959 5.763853 3.958470 23 H 4.697596 4.971688 6.315753 6.315600 3.786026 11 12 13 14 15 11 H 0.000000 12 H 2.412466 0.000000 13 C 3.423573 2.199433 0.000000 14 H 4.342378 2.582971 1.110121 0.000000 15 H 3.503634 2.471488 1.108602 1.769191 0.000000 16 C 4.011142 3.510338 1.540963 2.180121 2.192032 17 H 5.033041 4.215156 2.180071 2.284569 2.903875 18 H 4.342495 4.169124 2.192042 2.903625 2.320652 19 O 2.060085 2.926602 2.929638 3.930946 2.396954 20 O 3.293234 4.458902 3.488996 4.558167 3.339396 21 C 3.230752 4.108955 3.337551 4.356859 2.747887 22 H 3.958474 4.232272 3.021455 3.887506 2.270841 23 H 3.785578 4.971266 4.413275 5.417075 3.746366 16 17 18 19 20 16 C 0.000000 17 H 1.110134 0.000000 18 H 1.108590 1.769212 0.000000 19 O 3.489428 4.558550 3.340512 0.000000 20 O 2.930064 3.931726 2.398037 2.330082 0.000000 21 C 3.337992 4.357537 2.749038 1.452373 1.452378 22 H 3.021826 3.888201 2.271786 2.082866 2.082867 23 H 4.413709 5.417794 3.747474 2.076547 2.076538 21 22 23 21 C 0.000000 22 H 1.097562 0.000000 23 H 1.098195 1.861086 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 -2.023233 -0.703671 -0.702267 2 6 0 -2.023583 0.702634 -0.702766 3 6 0 -1.094469 1.354790 0.100647 4 6 0 0.627992 0.700008 -0.996537 5 6 0 0.628296 -0.700893 -0.996029 6 6 0 -1.093733 -1.354828 0.101502 7 1 0 -0.935246 2.428642 0.007392 8 1 0 -2.618300 1.247342 -1.429115 9 1 0 -2.617758 -1.249188 -1.428165 10 1 0 0.367081 1.415851 -1.752670 11 1 0 0.368423 -1.417399 -1.751900 12 1 0 -0.934134 -2.428676 0.008969 13 6 0 -0.702698 -0.769992 1.434699 14 1 0 -1.420956 -1.141916 2.195058 15 1 0 0.288970 -1.159325 1.741312 16 6 0 -0.703338 0.770972 1.434261 17 1 0 -1.422274 1.142652 2.194116 18 1 0 0.287850 1.161326 1.741085 19 8 0 1.697403 -1.164914 -0.198191 20 8 0 1.696974 1.165168 -0.199260 21 6 0 2.361337 0.000502 0.358931 22 1 0 2.218712 0.000978 1.447186 23 1 0 3.403188 0.000546 0.011686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000049 1.0978756 1.0232493 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 383.3683916261 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001092 0.000004 -0.000256 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543296548597E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000006499 0.000004374 0.000003799 2 6 -0.000016842 -0.000011853 0.000022633 3 6 0.000010585 0.000018597 -0.000015537 4 6 0.000015092 0.000011268 -0.000002507 5 6 0.000023782 -0.000033486 0.000030865 6 6 -0.000015185 0.000004480 -0.000019502 7 1 0.000003594 0.000009862 -0.000001125 8 1 0.000001747 -0.000001635 0.000003483 9 1 0.000001464 0.000001256 0.000002254 10 1 -0.000033328 0.000005095 -0.000008067 11 1 0.000001197 -0.000008071 -0.000001435 12 1 0.000006764 0.000005900 0.000004995 13 6 0.000001852 -0.000002006 -0.000003063 14 1 0.000003302 -0.000004531 -0.000002886 15 1 0.000001779 0.000003578 0.000004922 16 6 0.000009187 -0.000004326 0.000001049 17 1 -0.000001279 0.000000394 0.000000662 18 1 -0.000001334 0.000000319 -0.000003442 19 8 -0.000020200 -0.000002855 -0.000003822 20 8 0.000002687 0.000002674 -0.000010304 21 6 -0.000003019 0.000000717 -0.000004737 22 1 0.000002283 0.000000701 -0.000000176 23 1 -0.000000629 -0.000000452 0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033486 RMS 0.000010541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026227 RMS 0.000004657 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06543 0.00051 0.00287 0.00449 0.00506 Eigenvalues --- 0.00840 0.00846 0.01118 0.01251 0.01468 Eigenvalues --- 0.01518 0.01870 0.01912 0.01950 0.02366 Eigenvalues --- 0.02626 0.02753 0.02883 0.03122 0.03426 Eigenvalues --- 0.04289 0.05170 0.05308 0.05506 0.05696 Eigenvalues --- 0.06245 0.06423 0.06745 0.06960 0.07399 Eigenvalues --- 0.07656 0.08537 0.08934 0.09200 0.10208 Eigenvalues --- 0.10243 0.10547 0.11460 0.13757 0.20144 Eigenvalues --- 0.22235 0.23427 0.23724 0.23955 0.24460 Eigenvalues --- 0.25046 0.25075 0.25139 0.25567 0.26499 Eigenvalues --- 0.26979 0.27634 0.28257 0.30776 0.31968 Eigenvalues --- 0.32877 0.34818 0.36191 0.37405 0.42113 Eigenvalues --- 0.54334 0.56421 0.63009 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.51228 -0.47066 0.21445 0.20376 -0.18878 D42 D62 D53 A34 R8 1 -0.18178 -0.17848 0.16207 -0.15138 -0.14242 RFO step: Lambda0=2.434894231D-10 Lambda=-1.66371621D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070991 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65753 0.00000 0.00000 0.00006 0.00006 2.65759 R2 2.62802 -0.00001 0.00000 0.00010 0.00010 2.62812 R3 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05097 R4 2.62803 -0.00003 0.00000 -0.00024 -0.00024 2.62780 R5 2.05101 0.00000 0.00000 0.00004 0.00004 2.05105 R6 4.05276 0.00000 0.00000 0.00277 0.00277 4.05552 R7 2.05903 -0.00001 0.00000 -0.00012 -0.00012 2.05890 R8 4.46177 0.00001 0.00000 0.00229 0.00229 4.46406 R9 2.84863 -0.00001 0.00000 -0.00012 -0.00012 2.84851 R10 2.64732 -0.00002 0.00000 -0.00008 -0.00008 2.64724 R11 2.02848 -0.00001 0.00000 -0.00015 -0.00015 2.02834 R12 2.66896 -0.00001 0.00000 -0.00018 -0.00018 2.66878 R13 4.05195 0.00000 0.00000 -0.00219 -0.00219 4.04976 R14 2.02849 0.00000 0.00000 0.00008 0.00008 2.02858 R15 2.66903 0.00001 0.00000 0.00021 0.00021 2.66925 R16 4.46268 0.00000 0.00000 -0.00174 -0.00174 4.46095 R17 2.05901 0.00000 0.00000 0.00006 0.00006 2.05907 R18 2.84864 0.00000 0.00000 0.00010 0.00010 2.84873 R19 4.55875 0.00000 0.00000 0.00182 0.00182 4.56057 R20 2.09782 0.00000 0.00000 0.00004 0.00004 2.09787 R21 2.09495 0.00000 0.00000 -0.00007 -0.00007 2.09489 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09785 0.00000 0.00000 -0.00002 -0.00002 2.09782 R24 2.09493 0.00000 0.00000 0.00005 0.00005 2.09498 R25 2.74459 -0.00001 0.00000 -0.00011 -0.00011 2.74448 R26 2.74460 0.00000 0.00000 0.00008 0.00008 2.74467 R27 2.07409 0.00000 0.00000 0.00002 0.00002 2.07411 R28 2.07529 0.00000 0.00000 -0.00002 -0.00002 2.07527 A1 2.05850 -0.00001 0.00000 -0.00017 -0.00017 2.05833 A2 2.09699 0.00000 0.00000 0.00007 0.00007 2.09706 A3 2.11452 0.00000 0.00000 0.00008 0.00008 2.11460 A4 2.05847 0.00001 0.00000 0.00020 0.00020 2.05867 A5 2.09699 0.00000 0.00000 -0.00010 -0.00010 2.09690 A6 2.11455 0.00000 0.00000 -0.00007 -0.00007 2.11448 A7 1.66881 0.00000 0.00000 -0.00018 -0.00018 1.66863 A8 2.10639 0.00000 0.00000 0.00002 0.00002 2.10641 A9 1.54301 0.00001 0.00000 0.00004 0.00004 1.54306 A10 2.09766 0.00000 0.00000 0.00035 0.00035 2.09801 A11 1.71101 0.00000 0.00000 -0.00020 -0.00020 1.71081 A12 1.69710 0.00000 0.00000 -0.00082 -0.00082 1.69628 A13 2.00369 0.00000 0.00000 0.00012 0.00012 2.00381 A14 2.14580 0.00000 0.00000 -0.00116 -0.00116 2.14464 A15 1.88105 -0.00001 0.00000 -0.00096 -0.00096 1.88010 A16 1.79111 0.00000 0.00000 0.00025 0.00025 1.79136 A17 2.30122 0.00000 0.00000 0.00050 0.00050 2.30172 A18 1.90602 0.00000 0.00000 0.00011 0.00011 1.90613 A19 1.94118 -0.00001 0.00000 -0.00012 -0.00012 1.94106 A20 1.88072 0.00001 0.00000 0.00095 0.00095 1.88167 A21 2.30122 0.00000 0.00000 -0.00056 -0.00056 2.30066 A22 1.90594 0.00000 0.00000 -0.00011 -0.00011 1.90583 A23 1.79115 0.00001 0.00000 0.00041 0.00041 1.79156 A24 1.94092 0.00000 0.00000 -0.00015 -0.00015 1.94077 A25 1.66910 0.00000 0.00000 0.00049 0.00049 1.66958 A26 1.54342 0.00000 0.00000 0.00030 0.00030 1.54372 A27 2.10631 0.00000 0.00000 0.00001 0.00001 2.10632 A28 2.09773 0.00000 0.00000 -0.00045 -0.00045 2.09727 A29 1.71072 0.00001 0.00000 0.00021 0.00021 1.71092 A30 1.69718 0.00000 0.00000 0.00059 0.00059 1.69776 A31 1.38629 0.00001 0.00000 0.00016 0.00016 1.38645 A32 2.14573 0.00000 0.00000 0.00085 0.00085 2.14658 A33 2.00367 0.00000 0.00000 -0.00009 -0.00009 2.00358 A34 1.46787 0.00000 0.00000 0.00025 0.00025 1.46813 A35 1.88383 0.00000 0.00000 -0.00030 -0.00030 1.88353 A36 1.91814 0.00000 0.00000 0.00022 0.00022 1.91836 A37 1.96883 0.00000 0.00000 0.00005 0.00005 1.96888 A38 1.84592 0.00000 0.00000 0.00011 0.00011 1.84603 A39 1.91236 0.00000 0.00000 -0.00017 -0.00017 1.91219 A40 1.93012 0.00000 0.00000 0.00008 0.00008 1.93020 A41 1.96888 0.00000 0.00000 -0.00003 -0.00003 1.96885 A42 1.88372 0.00000 0.00000 0.00020 0.00020 1.88393 A43 1.91822 0.00000 0.00000 -0.00013 -0.00013 1.91809 A44 1.91227 0.00000 0.00000 0.00003 0.00003 1.91230 A45 1.93015 0.00000 0.00000 0.00001 0.00001 1.93015 A46 1.84595 0.00000 0.00000 -0.00008 -0.00008 1.84587 A47 1.87454 0.00000 0.00000 0.00000 0.00000 1.87454 A48 1.87451 0.00000 0.00000 0.00001 0.00001 1.87452 A49 1.86182 -0.00001 0.00000 -0.00004 -0.00004 1.86177 A50 1.89788 0.00000 0.00000 0.00004 0.00004 1.89792 A51 1.88854 0.00000 0.00000 0.00004 0.00004 1.88858 A52 1.89788 0.00000 0.00000 -0.00007 -0.00007 1.89781 A53 1.88852 0.00000 0.00000 0.00001 0.00001 1.88853 A54 2.02283 0.00000 0.00000 0.00001 0.00001 2.02284 D1 -0.00010 0.00000 0.00000 -0.00032 -0.00032 -0.00041 D2 2.96983 0.00000 0.00000 -0.00010 -0.00010 2.96973 D3 -2.97004 0.00000 0.00000 -0.00021 -0.00021 -2.97025 D4 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D5 -1.16016 0.00001 0.00000 -0.00006 -0.00006 -1.16022 D6 -1.61520 0.00001 0.00000 -0.00024 -0.00024 -1.61544 D7 -2.95428 0.00000 0.00000 -0.00061 -0.00061 -2.95489 D8 0.61598 0.00000 0.00000 0.00083 0.00083 0.61682 D9 1.80797 0.00000 0.00000 -0.00016 -0.00016 1.80780 D10 1.35293 0.00000 0.00000 -0.00035 -0.00035 1.35258 D11 0.01385 0.00000 0.00000 -0.00072 -0.00072 0.01313 D12 -2.69907 0.00000 0.00000 0.00072 0.00072 -2.69835 D13 1.15989 0.00000 0.00000 -0.00024 -0.00024 1.15964 D14 2.95419 0.00000 0.00000 -0.00059 -0.00059 2.95359 D15 1.61498 0.00000 0.00000 -0.00050 -0.00050 1.61448 D16 -0.61597 -0.00001 0.00000 0.00075 0.00075 -0.61522 D17 -1.80822 0.00000 0.00000 -0.00046 -0.00046 -1.80869 D18 -0.01393 0.00000 0.00000 -0.00081 -0.00081 -0.01474 D19 -1.35314 0.00000 0.00000 -0.00072 -0.00072 -1.35385 D20 2.69910 -0.00001 0.00000 0.00053 0.00053 2.69964 D21 -1.01693 0.00000 0.00000 0.00001 0.00001 -1.01692 D22 -3.02761 0.00000 0.00000 0.00016 0.00016 -3.02745 D23 3.13476 0.00000 0.00000 0.00007 0.00007 3.13483 D24 1.12408 0.00000 0.00000 0.00022 0.00022 1.12430 D25 1.10281 0.00000 0.00000 0.00017 0.00017 1.10299 D26 -0.90787 0.00000 0.00000 0.00032 0.00032 -0.90754 D27 0.58700 0.00001 0.00000 -0.00188 -0.00188 0.58512 D28 -1.52819 0.00000 0.00000 -0.00203 -0.00203 -1.53023 D29 2.74979 0.00000 0.00000 -0.00199 -0.00199 2.74781 D30 -1.17290 0.00000 0.00000 -0.00124 -0.00124 -1.17415 D31 2.99509 0.00000 0.00000 -0.00140 -0.00140 2.99369 D32 0.98989 0.00000 0.00000 -0.00135 -0.00135 0.98854 D33 -2.95924 0.00000 0.00000 -0.00063 -0.00063 -2.95987 D34 1.20876 0.00000 0.00000 -0.00079 -0.00079 1.20797 D35 -0.79644 0.00000 0.00000 -0.00074 -0.00074 -0.79718 D36 -1.32932 0.00000 0.00000 -0.00127 -0.00127 -1.33058 D37 2.83868 0.00000 0.00000 -0.00142 -0.00142 2.83726 D38 0.83348 0.00000 0.00000 -0.00137 -0.00137 0.83210 D39 0.00001 0.00000 0.00000 0.00012 0.00013 0.00014 D40 1.80688 0.00000 0.00000 0.00090 0.00090 1.80778 D41 -1.93323 -0.00001 0.00000 -0.00076 -0.00076 -1.93400 D42 -1.80590 0.00000 0.00000 0.00090 0.00090 -1.80500 D43 0.00096 0.00000 0.00000 0.00167 0.00167 0.00264 D44 2.54404 -0.00001 0.00000 0.00001 0.00001 2.54404 D45 1.93342 0.00000 0.00000 -0.00001 -0.00001 1.93341 D46 -2.54290 0.00000 0.00000 0.00077 0.00077 -2.54214 D47 0.00017 -0.00001 0.00000 -0.00090 -0.00090 -0.00073 D48 2.29018 0.00000 0.00000 -0.00149 -0.00149 2.28870 D49 -0.33423 0.00000 0.00000 0.00027 0.00027 -0.33396 D50 -1.45804 -0.00001 0.00000 -0.00050 -0.00050 -1.45854 D51 1.95641 0.00000 0.00000 -0.00060 -0.00060 1.95581 D52 -0.03610 0.00000 0.00000 0.00032 0.00032 -0.03578 D53 -2.71127 0.00001 0.00000 -0.00060 -0.00060 -2.71187 D54 1.01692 0.00000 0.00000 -0.00015 -0.00015 1.01677 D55 -3.13486 0.00000 0.00000 0.00002 0.00002 -3.13484 D56 -1.10297 0.00000 0.00000 0.00010 0.00010 -1.10288 D57 3.02739 0.00000 0.00000 0.00029 0.00029 3.02768 D58 -1.12438 0.00000 0.00000 0.00045 0.00045 -1.12393 D59 0.90750 0.00000 0.00000 0.00054 0.00054 0.90804 D60 0.03583 0.00001 0.00000 0.00111 0.00111 0.03694 D61 -1.95629 -0.00001 0.00000 -0.00011 -0.00011 -1.95641 D62 2.71046 0.00000 0.00000 -0.00035 -0.00035 2.71012 D63 1.52875 0.00000 0.00000 -0.00233 -0.00233 1.52642 D64 -2.74925 0.00000 0.00000 -0.00225 -0.00225 -2.75151 D65 -0.58659 0.00000 0.00000 -0.00195 -0.00195 -0.58853 D66 -2.99413 0.00000 0.00000 -0.00150 -0.00150 -2.99563 D67 -0.98894 0.00000 0.00000 -0.00143 -0.00143 -0.99037 D68 1.17372 0.00000 0.00000 -0.00112 -0.00112 1.17260 D69 -2.83752 -0.00001 0.00000 -0.00157 -0.00157 -2.83909 D70 -0.83234 0.00000 0.00000 -0.00149 -0.00149 -0.83383 D71 1.33033 0.00000 0.00000 -0.00119 -0.00119 1.32914 D72 -1.20809 0.00000 0.00000 -0.00100 -0.00100 -1.20909 D73 0.79710 0.00000 0.00000 -0.00092 -0.00092 0.79617 D74 2.95976 0.00000 0.00000 -0.00062 -0.00062 2.95915 D75 -0.00029 0.00000 0.00000 0.00232 0.00232 0.00203 D76 2.09860 0.00000 0.00000 0.00258 0.00258 2.10117 D77 -2.15649 0.00000 0.00000 0.00250 0.00250 -2.15399 D78 -2.09933 0.00000 0.00000 0.00278 0.00278 -2.09655 D79 -0.00045 0.00000 0.00000 0.00304 0.00304 0.00259 D80 2.02765 0.00000 0.00000 0.00296 0.00296 2.03061 D81 2.15576 0.00000 0.00000 0.00271 0.00271 2.15847 D82 -2.02854 0.00000 0.00000 0.00297 0.00297 -2.02558 D83 -0.00044 0.00000 0.00000 0.00289 0.00289 0.00245 D84 -0.05685 0.00000 0.00000 -0.00089 -0.00089 -0.05773 D85 1.98720 0.00000 0.00000 -0.00097 -0.00097 1.98623 D86 -2.08526 0.00000 0.00000 -0.00090 -0.00090 -2.08616 D87 0.05695 0.00000 0.00000 0.00035 0.00035 0.05730 D88 -1.98710 0.00000 0.00000 0.00036 0.00036 -1.98674 D89 2.08538 0.00000 0.00000 0.00039 0.00039 2.08576 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003590 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-8.306395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048925 0.573361 -0.752966 2 6 0 2.001852 -0.826600 -0.627779 3 6 0 1.049988 -1.373031 0.226067 4 6 0 -0.648456 -0.760922 -0.934241 5 6 0 -0.600252 0.633643 -1.057796 6 6 0 1.140072 1.324343 -0.015281 7 1 0 0.854579 -2.444887 0.227879 8 1 0 2.579391 -1.453611 -1.299592 9 1 0 2.662948 1.031628 -1.521668 10 1 0 -0.410639 -1.549837 -1.622087 11 1 0 -0.314861 1.270500 -1.873466 12 1 0 1.017230 2.390481 -0.203725 13 6 0 0.727967 0.874352 1.363193 14 1 0 1.458496 1.287382 2.089934 15 1 0 -0.249670 1.323475 1.630462 16 6 0 0.675213 -0.659627 1.499941 17 1 0 1.378274 -0.986460 2.294455 18 1 0 -0.329926 -0.986925 1.834007 19 8 0 -1.654881 1.202857 -0.310186 20 8 0 -1.734181 -1.116690 -0.104118 21 6 0 -2.359179 0.114949 0.345283 22 1 0 -2.218296 0.206433 1.429923 23 1 0 -3.399886 0.119361 -0.005323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406335 0.000000 3 C 2.396836 1.390571 0.000000 4 C 3.014803 2.668776 2.146091 0.000000 5 C 2.667338 3.014659 2.897988 1.400857 0.000000 6 C 1.390743 2.396742 2.709648 2.896834 2.143042 7 H 3.390920 2.160380 1.089524 2.538774 3.639620 8 H 2.165366 1.085369 2.161759 3.321490 3.811196 9 H 1.085328 2.165432 3.382101 3.810998 3.319946 10 H 3.363450 2.707736 2.362280 1.073349 2.263175 11 H 2.707214 3.364033 3.641306 2.262765 1.073477 12 H 2.160553 3.391005 3.788116 3.638613 2.536171 13 C 2.512699 2.912042 2.539189 3.137971 2.771875 14 H 2.990069 3.485702 3.273939 4.216684 3.817593 15 H 3.395135 3.846015 3.306446 3.328880 2.797411 16 C 2.912548 2.512975 1.507367 2.772652 3.137096 17 H 3.488494 2.992300 2.129657 3.818767 4.216264 18 H 3.845238 3.394596 2.153766 2.795664 3.325934 19 O 3.782922 4.194193 3.773471 2.293199 1.412504 20 O 4.193944 3.783691 2.815374 1.412258 2.293243 21 C 4.565926 4.566394 3.721655 2.308875 2.309004 22 H 4.807163 4.807385 3.824350 2.998240 2.998220 23 H 5.518571 5.519155 4.699165 3.034494 3.034821 6 7 8 9 10 6 C 0.000000 7 H 3.787839 0.000000 8 H 3.382029 2.508141 0.000000 9 H 2.161952 4.291535 2.496540 0.000000 10 H 3.639703 2.413351 3.008910 4.015095 0.000000 11 H 2.360630 4.425758 4.015819 3.008017 2.833137 12 H 1.089611 4.857316 4.291657 2.508356 4.424553 13 C 1.507485 3.510315 3.992193 3.477256 4.010613 14 H 2.129481 4.214474 4.500926 3.815728 5.032154 15 H 2.154032 4.169791 4.929606 4.301680 4.342916 16 C 2.539316 2.199424 3.477598 3.992688 3.423245 17 H 3.275886 2.583022 3.818126 4.503983 4.342454 18 H 3.304953 2.471508 4.301321 4.928733 3.502567 19 O 2.813092 4.460150 5.095567 4.487835 3.293410 20 O 3.771984 2.928482 4.488828 5.095043 2.060002 21 C 3.719865 4.110326 5.436494 5.435768 3.230923 22 H 3.823215 4.232844 5.764009 5.763626 3.958141 23 H 4.697158 4.972949 6.316734 6.315813 3.786258 11 12 13 14 15 11 H 0.000000 12 H 2.411816 0.000000 13 C 3.423504 2.199443 0.000000 14 H 4.342075 2.583102 1.110143 0.000000 15 H 3.504935 2.471392 1.108566 1.769251 0.000000 16 C 4.010674 3.510357 1.540965 2.180015 2.192062 17 H 5.033104 4.216039 2.180085 2.284430 2.902910 18 H 4.340685 4.168219 2.192066 2.904552 2.320737 19 O 2.060115 2.926083 2.930201 3.932027 2.399017 20 O 3.292983 4.458748 3.489903 4.559234 3.341699 21 C 3.230694 4.108478 3.338159 4.358102 2.749955 22 H 3.958242 4.231725 3.021761 3.888813 2.272331 23 H 3.785823 4.970741 4.413844 5.418325 3.748272 16 17 18 19 20 16 C 0.000000 17 H 1.110121 0.000000 18 H 1.108615 1.769169 0.000000 19 O 3.489232 4.558212 3.338894 0.000000 20 O 2.930374 3.931601 2.396894 2.330032 0.000000 21 C 3.337774 4.356711 2.747416 1.452315 1.452418 22 H 3.021151 3.886608 2.270094 2.082853 2.082860 23 H 4.413510 5.416884 3.745886 2.076523 2.076573 21 22 23 21 C 0.000000 22 H 1.097571 0.000000 23 H 1.098187 1.861093 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 -2.023140 -0.703966 -0.702389 2 6 0 -2.023954 0.702369 -0.702742 3 6 0 -1.095351 1.354930 0.100717 4 6 0 0.628561 0.699881 -0.996890 5 6 0 0.628054 -0.700975 -0.995396 6 6 0 -1.093169 -1.354717 0.101254 7 1 0 -0.936228 2.428698 0.007102 8 1 0 -2.618951 1.246878 -1.429045 9 1 0 -2.617500 -1.249662 -1.428261 10 1 0 0.367706 1.415690 -1.752965 11 1 0 0.368396 -1.417447 -1.751438 12 1 0 -0.933485 -2.428617 0.009101 13 6 0 -0.703382 -0.769704 1.434798 14 1 0 -1.423187 -1.140848 2.194109 15 1 0 0.287502 -1.159627 1.743065 16 6 0 -0.703097 0.771260 1.433993 17 1 0 -1.420751 1.143580 2.194729 18 1 0 0.288743 1.161107 1.739445 19 8 0 1.697534 -1.164940 -0.197827 20 8 0 1.697498 1.165091 -0.199754 21 6 0 2.361439 0.000483 0.359163 22 1 0 2.218298 0.001439 1.447360 23 1 0 3.403443 0.000232 0.012404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000837 1.0977067 1.0230862 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 383.3603682777 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 0.000035 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543288830733E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -0.000028284 0.000013010 0.000006360 2 6 0.000002099 -0.000017912 0.000001606 3 6 -0.000005682 -0.000000537 -0.000012996 4 6 0.000010709 0.000042264 0.000016325 5 6 -0.000044663 -0.000012954 -0.000048349 6 6 0.000036835 -0.000003810 0.000021903 7 1 0.000002588 -0.000015374 0.000006993 8 1 -0.000001338 0.000000619 -0.000001084 9 1 -0.000001585 -0.000000382 -0.000001075 10 1 0.000023993 -0.000004267 0.000000561 11 1 -0.000011024 0.000006171 -0.000005512 12 1 -0.000004219 -0.000006309 -0.000005847 13 6 0.000005902 -0.000000441 0.000008721 14 1 -0.000007462 0.000004553 0.000006991 15 1 -0.000003092 -0.000004447 -0.000009737 16 6 -0.000005697 -0.000000721 -0.000000509 17 1 0.000005171 -0.000000456 -0.000005001 18 1 0.000001846 -0.000001047 0.000007382 19 8 0.000022432 0.000003929 0.000002837 20 8 0.000000483 -0.000002663 0.000007524 21 6 0.000002595 0.000000987 0.000004212 22 1 -0.000001911 -0.000000587 0.000000035 23 1 0.000000304 0.000000374 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048349 RMS 0.000013384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018806 RMS 0.000005278 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06607 0.00043 0.00285 0.00439 0.00506 Eigenvalues --- 0.00841 0.00848 0.01117 0.01250 0.01481 Eigenvalues --- 0.01525 0.01871 0.01910 0.01952 0.02423 Eigenvalues --- 0.02627 0.02753 0.02887 0.03131 0.03438 Eigenvalues --- 0.04294 0.05170 0.05308 0.05525 0.05699 Eigenvalues --- 0.06247 0.06423 0.06746 0.06961 0.07405 Eigenvalues --- 0.07657 0.08537 0.08935 0.09201 0.10208 Eigenvalues --- 0.10244 0.10547 0.11463 0.13758 0.20144 Eigenvalues --- 0.22239 0.23429 0.23724 0.23955 0.24461 Eigenvalues --- 0.25046 0.25075 0.25139 0.25568 0.26499 Eigenvalues --- 0.26980 0.27634 0.28257 0.30776 0.31978 Eigenvalues --- 0.32876 0.34819 0.36205 0.37398 0.42113 Eigenvalues --- 0.54335 0.56437 0.63033 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.51623 -0.47152 0.21286 0.20334 -0.18284 D62 D42 D53 R8 A34 1 -0.17850 -0.17828 0.15944 -0.15071 -0.14843 RFO step: Lambda0=3.835428732D-09 Lambda=-2.58499933D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084005 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 0.00001 0.00000 -0.00002 -0.00002 2.65756 R2 2.62812 -0.00002 0.00000 -0.00022 -0.00022 2.62790 R3 2.05097 0.00000 0.00000 0.00005 0.00005 2.05103 R4 2.62780 -0.00001 0.00000 0.00028 0.00028 2.62808 R5 2.05105 0.00000 0.00000 -0.00006 -0.00006 2.05099 R6 4.05552 0.00000 0.00000 -0.00455 -0.00455 4.05097 R7 2.05890 0.00001 0.00000 0.00011 0.00011 2.05901 R8 4.46406 -0.00001 0.00000 -0.00175 -0.00175 4.46231 R9 2.84851 0.00000 0.00000 0.00018 0.00018 2.84869 R10 2.64724 -0.00001 0.00000 0.00003 0.00003 2.64727 R11 2.02834 0.00002 0.00000 0.00019 0.00019 2.02852 R12 2.66878 0.00000 0.00000 0.00036 0.00036 2.66914 R13 4.04976 0.00001 0.00000 0.00424 0.00424 4.05401 R14 2.02858 -0.00001 0.00000 -0.00016 -0.00016 2.02842 R15 2.66925 -0.00001 0.00000 -0.00036 -0.00036 2.66888 R16 4.46095 0.00002 0.00000 0.00148 0.00148 4.46242 R17 2.05907 0.00000 0.00000 -0.00009 -0.00009 2.05898 R18 2.84873 0.00001 0.00000 -0.00017 -0.00017 2.84857 R19 4.56057 0.00000 0.00000 -0.00201 -0.00201 4.55857 R20 2.09787 0.00000 0.00000 -0.00002 -0.00002 2.09784 R21 2.09489 0.00000 0.00000 0.00006 0.00006 2.09495 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 R24 2.09498 0.00000 0.00000 -0.00006 -0.00006 2.09492 R25 2.74448 0.00000 0.00000 0.00015 0.00015 2.74463 R26 2.74467 0.00000 0.00000 -0.00014 -0.00014 2.74453 R27 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R28 2.07527 0.00000 0.00000 0.00001 0.00001 2.07528 A1 2.05833 0.00001 0.00000 0.00020 0.00020 2.05853 A2 2.09706 0.00000 0.00000 -0.00011 -0.00011 2.09696 A3 2.11460 0.00000 0.00000 -0.00007 -0.00007 2.11454 A4 2.05867 -0.00001 0.00000 -0.00022 -0.00022 2.05845 A5 2.09690 0.00000 0.00000 0.00011 0.00011 2.09701 A6 2.11448 0.00000 0.00000 0.00006 0.00006 2.11455 A7 1.66863 -0.00001 0.00000 0.00069 0.00069 1.66932 A8 2.10641 0.00000 0.00000 -0.00007 -0.00007 2.10634 A9 1.54306 -0.00001 0.00000 0.00042 0.00042 1.54348 A10 2.09801 0.00000 0.00000 -0.00051 -0.00051 2.09750 A11 1.71081 0.00001 0.00000 -0.00017 -0.00017 1.71063 A12 1.69628 0.00000 0.00000 0.00126 0.00126 1.69754 A13 2.00381 0.00000 0.00000 -0.00015 -0.00015 2.00366 A14 2.14464 0.00000 0.00000 0.00156 0.00156 2.14620 A15 1.88010 0.00002 0.00000 0.00086 0.00086 1.88096 A16 1.79136 -0.00001 0.00000 -0.00004 -0.00004 1.79132 A17 2.30172 0.00000 0.00000 -0.00074 -0.00074 2.30097 A18 1.90613 0.00000 0.00000 -0.00022 -0.00022 1.90590 A19 1.94106 0.00001 0.00000 -0.00024 -0.00024 1.94082 A20 1.88167 -0.00001 0.00000 -0.00085 -0.00086 1.88081 A21 2.30066 0.00001 0.00000 0.00078 0.00078 2.30144 A22 1.90583 0.00001 0.00000 0.00023 0.00023 1.90605 A23 1.79156 -0.00001 0.00000 -0.00024 -0.00024 1.79132 A24 1.94077 -0.00001 0.00000 0.00034 0.00033 1.94110 A25 1.66958 0.00000 0.00000 -0.00078 -0.00078 1.66880 A26 1.54372 0.00000 0.00000 -0.00052 -0.00052 1.54320 A27 2.10632 0.00000 0.00000 0.00008 0.00008 2.10641 A28 2.09727 0.00000 0.00000 0.00053 0.00053 2.09780 A29 1.71092 -0.00001 0.00000 0.00008 0.00008 1.71100 A30 1.69776 0.00001 0.00000 -0.00114 -0.00114 1.69662 A31 1.38645 0.00000 0.00000 0.00012 0.00012 1.38657 A32 2.14658 0.00000 0.00000 -0.00141 -0.00141 2.14517 A33 2.00358 0.00000 0.00000 0.00015 0.00015 2.00372 A34 1.46813 0.00001 0.00000 -0.00135 -0.00135 1.46677 A35 1.88353 0.00000 0.00000 0.00023 0.00023 1.88376 A36 1.91836 0.00000 0.00000 -0.00016 -0.00016 1.91821 A37 1.96888 0.00000 0.00000 -0.00003 -0.00003 1.96885 A38 1.84603 0.00000 0.00000 -0.00009 -0.00009 1.84593 A39 1.91219 0.00000 0.00000 0.00008 0.00008 1.91227 A40 1.93020 0.00000 0.00000 -0.00003 -0.00003 1.93017 A41 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A42 1.88393 0.00000 0.00000 -0.00020 -0.00020 1.88372 A43 1.91809 0.00000 0.00000 0.00013 0.00013 1.91822 A44 1.91230 0.00000 0.00000 -0.00005 -0.00005 1.91226 A45 1.93015 0.00000 0.00000 0.00002 0.00002 1.93017 A46 1.84587 0.00000 0.00000 0.00009 0.00009 1.84596 A47 1.87454 0.00000 0.00000 -0.00001 -0.00001 1.87452 A48 1.87452 0.00000 0.00000 0.00001 0.00001 1.87453 A49 1.86177 0.00000 0.00000 0.00002 0.00002 1.86179 A50 1.89792 0.00000 0.00000 -0.00008 -0.00008 1.89785 A51 1.88858 0.00000 0.00000 -0.00006 -0.00006 1.88853 A52 1.89781 0.00000 0.00000 0.00009 0.00009 1.89790 A53 1.88853 0.00000 0.00000 0.00004 0.00004 1.88857 A54 2.02284 0.00000 0.00000 0.00000 0.00000 2.02283 D1 -0.00041 0.00000 0.00000 0.00057 0.00057 0.00015 D2 2.96973 0.00000 0.00000 0.00031 0.00031 2.97004 D3 -2.97025 0.00000 0.00000 0.00040 0.00040 -2.96985 D4 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D5 -1.16022 -0.00001 0.00000 0.00064 0.00064 -1.15957 D6 -1.61544 0.00000 0.00000 0.00083 0.00083 -1.61462 D7 -2.95489 0.00000 0.00000 0.00102 0.00102 -2.95387 D8 0.61682 0.00000 0.00000 -0.00106 -0.00106 0.61576 D9 1.80780 -0.00001 0.00000 0.00081 0.00080 1.80861 D10 1.35258 0.00000 0.00000 0.00099 0.00099 1.35357 D11 0.01313 0.00000 0.00000 0.00119 0.00119 0.01432 D12 -2.69835 0.00000 0.00000 -0.00090 -0.00090 -2.69924 D13 1.15964 -0.00001 0.00000 0.00070 0.00070 1.16034 D14 2.95359 0.00000 0.00000 0.00091 0.00091 2.95451 D15 1.61448 0.00000 0.00000 0.00091 0.00091 1.61539 D16 -0.61522 0.00000 0.00000 -0.00110 -0.00110 -0.61631 D17 -1.80869 0.00000 0.00000 0.00095 0.00095 -1.80773 D18 -0.01474 0.00000 0.00000 0.00117 0.00117 -0.01357 D19 -1.35385 0.00000 0.00000 0.00117 0.00117 -1.35268 D20 2.69964 0.00000 0.00000 -0.00084 -0.00084 2.69880 D21 -1.01692 0.00000 0.00000 -0.00018 -0.00019 -1.01711 D22 -3.02745 0.00000 0.00000 -0.00026 -0.00026 -3.02771 D23 3.13483 0.00000 0.00000 -0.00023 -0.00023 3.13460 D24 1.12430 0.00000 0.00000 -0.00031 -0.00031 1.12400 D25 1.10299 0.00000 0.00000 -0.00032 -0.00032 1.10266 D26 -0.90754 0.00000 0.00000 -0.00040 -0.00040 -0.90794 D27 0.58512 0.00000 0.00000 0.00233 0.00233 0.58745 D28 -1.53023 0.00000 0.00000 0.00251 0.00251 -1.52771 D29 2.74781 0.00000 0.00000 0.00245 0.00245 2.75026 D30 -1.17415 0.00001 0.00000 0.00086 0.00086 -1.17329 D31 2.99369 0.00001 0.00000 0.00105 0.00105 2.99474 D32 0.98854 0.00001 0.00000 0.00098 0.00098 0.98952 D33 -2.95987 0.00000 0.00000 0.00045 0.00045 -2.95942 D34 1.20797 0.00000 0.00000 0.00064 0.00064 1.20861 D35 -0.79718 0.00000 0.00000 0.00058 0.00058 -0.79660 D36 -1.33058 0.00000 0.00000 0.00083 0.00083 -1.32975 D37 2.83726 0.00000 0.00000 0.00102 0.00102 2.83828 D38 0.83210 0.00000 0.00000 0.00096 0.00096 0.83307 D39 0.00014 0.00000 0.00000 0.00010 0.00010 0.00024 D40 1.80778 0.00000 0.00000 -0.00209 -0.00209 1.80569 D41 -1.93400 0.00001 0.00000 0.00069 0.00069 -1.93331 D42 -1.80500 0.00000 0.00000 -0.00211 -0.00211 -1.80711 D43 0.00264 0.00000 0.00000 -0.00429 -0.00429 -0.00165 D44 2.54404 0.00001 0.00000 -0.00152 -0.00152 2.54253 D45 1.93341 -0.00001 0.00000 0.00037 0.00037 1.93378 D46 -2.54214 0.00000 0.00000 -0.00181 -0.00181 -2.54395 D47 -0.00073 0.00001 0.00000 0.00096 0.00096 0.00023 D48 2.28870 0.00001 0.00000 0.00244 0.00244 2.29113 D49 -0.33396 0.00000 0.00000 -0.00034 -0.00034 -0.33430 D50 -1.45854 0.00001 0.00000 -0.00008 -0.00008 -1.45862 D51 1.95581 0.00001 0.00000 0.00027 0.00027 1.95609 D52 -0.03578 -0.00001 0.00000 -0.00059 -0.00059 -0.03637 D53 -2.71187 -0.00001 0.00000 0.00153 0.00153 -2.71034 D54 1.01677 0.00000 0.00000 -0.00013 -0.00013 1.01664 D55 -3.13484 0.00000 0.00000 -0.00020 -0.00020 -3.13504 D56 -1.10288 0.00000 0.00000 -0.00029 -0.00029 -1.10317 D57 3.02768 0.00000 0.00000 -0.00032 -0.00032 3.02736 D58 -1.12393 0.00000 0.00000 -0.00040 -0.00040 -1.12432 D59 0.90804 0.00000 0.00000 -0.00048 -0.00048 0.90755 D60 0.03694 -0.00001 0.00000 -0.00094 -0.00094 0.03600 D61 -1.95641 0.00001 0.00000 0.00005 0.00005 -1.95636 D62 2.71012 0.00000 0.00000 0.00140 0.00140 2.71152 D63 1.52642 0.00000 0.00000 0.00253 0.00253 1.52895 D64 -2.75151 0.00000 0.00000 0.00247 0.00247 -2.74904 D65 -0.58853 0.00000 0.00000 0.00229 0.00229 -0.58625 D66 -2.99563 0.00000 0.00000 0.00104 0.00104 -2.99460 D67 -0.99037 0.00000 0.00000 0.00097 0.00097 -0.98940 D68 1.17260 0.00000 0.00000 0.00079 0.00079 1.17340 D69 -2.83909 0.00000 0.00000 0.00104 0.00104 -2.83805 D70 -0.83383 0.00000 0.00000 0.00098 0.00098 -0.83285 D71 1.32914 0.00000 0.00000 0.00080 0.00080 1.32994 D72 -1.20909 0.00000 0.00000 0.00059 0.00059 -1.20850 D73 0.79617 0.00000 0.00000 0.00052 0.00052 0.79670 D74 2.95915 0.00000 0.00000 0.00034 0.00034 2.95949 D75 0.00203 0.00000 0.00000 -0.00276 -0.00276 -0.00073 D76 2.10117 0.00000 0.00000 -0.00304 -0.00304 2.09813 D77 -2.15399 0.00000 0.00000 -0.00295 -0.00295 -2.15694 D78 -2.09655 0.00000 0.00000 -0.00310 -0.00310 -2.09965 D79 0.00259 0.00000 0.00000 -0.00338 -0.00338 -0.00079 D80 2.03061 0.00000 0.00000 -0.00329 -0.00329 2.02733 D81 2.15847 0.00000 0.00000 -0.00301 -0.00301 2.15545 D82 -2.02558 0.00000 0.00000 -0.00329 -0.00329 -2.02887 D83 0.00245 0.00000 0.00000 -0.00320 -0.00320 -0.00076 D84 -0.05773 0.00000 0.00000 0.00056 0.00056 -0.05718 D85 1.98623 0.00000 0.00000 0.00063 0.00063 1.98686 D86 -2.08616 0.00000 0.00000 0.00054 0.00054 -2.08563 D87 0.05730 0.00000 0.00000 0.00001 0.00001 0.05731 D88 -1.98674 0.00000 0.00000 0.00005 0.00005 -1.98669 D89 2.08576 0.00000 0.00000 -0.00003 -0.00003 2.08574 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003278 0.001800 NO RMS Displacement 0.000840 0.001200 YES Predicted change in Energy=-1.273342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049384 0.573301 -0.752684 2 6 0 2.001282 -0.826666 -0.628106 3 6 0 1.048543 -1.372566 0.225344 4 6 0 -0.647903 -0.761246 -0.933848 5 6 0 -0.600714 0.633302 -1.058158 6 6 0 1.141447 1.324813 -0.014633 7 1 0 0.852844 -2.444429 0.227330 8 1 0 2.578361 -1.453890 -1.300067 9 1 0 2.663751 1.031356 -1.521278 10 1 0 -0.410955 -1.549885 -1.622467 11 1 0 -0.314394 1.270548 -1.873085 12 1 0 1.018791 2.390888 -0.203289 13 6 0 0.727738 0.874712 1.363226 14 1 0 1.456855 1.288154 2.091131 15 1 0 -0.250558 1.323385 1.628977 16 6 0 0.675448 -0.659290 1.499897 17 1 0 1.379938 -0.986059 2.293184 18 1 0 -0.329060 -0.986793 1.835549 19 8 0 -1.654974 1.202416 -0.310313 20 8 0 -1.733805 -1.117117 -0.103683 21 6 0 -2.359120 0.114411 0.345339 22 1 0 -2.218411 0.206276 1.429966 23 1 0 -3.399781 0.118553 -0.005418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406322 0.000000 3 C 2.396793 1.390717 0.000000 4 C 3.014829 2.667572 2.143681 0.000000 5 C 2.668321 3.014439 2.896711 1.400872 0.000000 6 C 1.390625 2.396775 2.709626 2.897995 2.145288 7 H 3.390992 2.160518 1.089584 2.536470 3.638370 8 H 2.165398 1.085339 2.161905 3.320037 3.810697 9 H 1.085356 2.165380 3.382074 3.811239 3.321093 10 H 3.364181 2.707525 2.361352 1.073448 2.262910 11 H 2.707194 3.363129 3.639650 2.263091 1.073391 12 H 2.160458 3.390931 3.787901 3.639716 2.538249 13 C 2.512901 2.912388 2.539281 3.137721 2.772393 14 H 2.991553 3.487566 3.275257 4.216698 3.818434 15 H 3.394800 3.845508 3.305450 3.327408 2.796340 16 C 2.912233 2.512816 1.507463 2.772141 3.137360 17 H 3.486699 2.990888 2.129595 3.817908 4.216255 18 H 3.845756 3.394957 2.153920 2.796801 3.327468 19 O 3.783351 4.193611 3.771798 2.293241 1.412312 20 O 4.194191 3.782891 2.813357 1.412446 2.293226 21 C 4.566305 4.565778 3.719901 2.308974 2.308905 22 H 4.807571 4.807124 3.823198 2.998368 2.998342 23 H 5.518931 5.518393 4.697262 3.034610 3.034469 6 7 8 9 10 6 C 0.000000 7 H 3.788011 0.000000 8 H 3.382049 2.508289 0.000000 9 H 2.161829 4.291631 2.496533 0.000000 10 H 3.641288 2.412290 3.008183 4.015827 0.000000 11 H 2.361411 4.424391 4.014840 3.008376 2.833192 12 H 1.089565 4.857289 4.291561 2.508249 4.425826 13 C 1.507396 3.510357 3.992534 3.477506 4.011191 14 H 2.129570 4.215538 4.502977 3.817334 5.033288 15 H 2.153865 4.168757 4.929030 4.301463 4.342038 16 C 2.539217 2.199458 3.477393 3.992384 3.423826 17 H 3.274603 2.583104 3.816613 4.502028 4.342525 18 H 3.305917 2.471431 4.301554 4.929313 3.504519 19 O 2.814673 4.458439 5.094771 4.488550 3.293097 20 O 3.773332 2.926103 4.487708 5.095489 2.060079 21 C 3.721374 4.108321 5.435591 5.436385 3.230710 22 H 3.824479 4.231451 5.763528 5.764209 3.958326 23 H 4.698713 4.970700 6.315605 6.316443 3.785711 11 12 13 14 15 11 H 0.000000 12 H 2.412626 0.000000 13 C 3.422928 2.199426 0.000000 14 H 4.341963 2.583077 1.110132 0.000000 15 H 3.503043 2.471439 1.108600 1.769205 0.000000 16 C 4.010121 3.510316 1.540966 2.180068 2.192066 17 H 5.031981 4.215042 2.180058 2.284466 2.904000 18 H 4.341633 4.169208 2.192056 2.903480 2.320723 19 O 2.060111 2.927959 2.930092 3.931636 2.397470 20 O 3.293396 4.460136 3.489756 4.558821 3.340387 21 C 3.230939 4.110186 3.338089 4.357422 2.748705 22 H 3.958296 4.233147 3.021763 3.887825 2.271560 23 H 3.786144 4.972569 4.413770 5.417601 3.747062 16 17 18 19 20 16 C 0.000000 17 H 1.110130 0.000000 18 H 1.108583 1.769210 0.000000 19 O 3.489079 4.558323 3.339971 0.000000 20 O 2.930115 3.931609 2.398107 2.330052 0.000000 21 C 3.337697 4.357257 2.748549 1.452396 1.452343 22 H 3.021344 3.887792 2.271026 2.082865 2.082856 23 H 4.413446 5.417513 3.747036 2.076552 2.076538 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098191 1.861090 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 -2.023984 -0.701728 -0.703189 2 6 0 -2.023006 0.704593 -0.701884 3 6 0 -1.093127 1.354823 0.102243 4 6 0 0.628362 0.701425 -0.995444 5 6 0 0.628116 -0.699446 -0.996954 6 6 0 -1.095236 -1.354801 0.099781 7 1 0 -0.933138 2.428687 0.010522 8 1 0 -2.617281 1.250806 -1.427453 9 1 0 -2.619015 -1.245725 -1.429827 10 1 0 0.368749 1.418278 -1.751099 11 1 0 0.367123 -1.414913 -1.753367 12 1 0 -0.936323 -2.428599 0.005676 13 6 0 -0.703480 -0.772036 1.433631 14 1 0 -1.422039 -1.144273 2.193569 15 1 0 0.287855 -1.162652 1.739682 16 6 0 -0.702827 0.768929 1.435224 17 1 0 -1.421671 1.140192 2.195366 18 1 0 0.288590 1.158069 1.742827 19 8 0 1.697000 -1.165163 -0.199948 20 8 0 1.697754 1.164887 -0.197567 21 6 0 2.361399 -0.000890 0.359066 22 1 0 2.218486 -0.001982 1.447288 23 1 0 3.403336 -0.000892 0.012093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000594 1.0977786 1.0231550 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 383.3639373721 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000820 -0.000014 0.000249 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543298605339E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.000008986 0.000004913 0.000001660 2 6 -0.000007103 -0.000011797 0.000006607 3 6 0.000007108 0.000004163 -0.000008195 4 6 0.000002176 0.000025258 0.000004466 5 6 -0.000000622 -0.000012125 -0.000007991 6 6 -0.000004765 -0.000001783 0.000001057 7 1 0.000005525 -0.000005440 0.000004164 8 1 0.000001065 -0.000000547 0.000001796 9 1 -0.000000355 0.000000375 0.000000110 10 1 0.000003037 -0.000000542 -0.000000977 11 1 -0.000009288 -0.000001308 -0.000007832 12 1 0.000002251 -0.000000287 0.000000222 13 6 0.000007014 -0.000001391 0.000005875 14 1 -0.000000843 -0.000000042 0.000001254 15 1 -0.000000170 -0.000000586 -0.000001390 16 6 -0.000000146 -0.000002361 -0.000000646 17 1 -0.000000726 -0.000001441 -0.000000330 18 1 -0.000000886 0.000000894 -0.000000418 19 8 0.000002497 0.000002076 0.000001012 20 8 0.000003083 0.000000190 -0.000001210 21 6 0.000000324 0.000001869 0.000000704 22 1 -0.000000047 -0.000000156 -0.000000042 23 1 -0.000000142 0.000000069 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025258 RMS 0.000005038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014566 RMS 0.000002518 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06738 0.00101 0.00274 0.00426 0.00505 Eigenvalues --- 0.00845 0.00851 0.01148 0.01257 0.01483 Eigenvalues --- 0.01535 0.01874 0.01909 0.01959 0.02508 Eigenvalues --- 0.02628 0.02753 0.02895 0.03139 0.03444 Eigenvalues --- 0.04298 0.05167 0.05310 0.05532 0.05701 Eigenvalues --- 0.06248 0.06423 0.06746 0.06962 0.07407 Eigenvalues --- 0.07659 0.08538 0.08935 0.09202 0.10208 Eigenvalues --- 0.10245 0.10547 0.11477 0.13760 0.20146 Eigenvalues --- 0.22240 0.23435 0.23726 0.23955 0.24462 Eigenvalues --- 0.25046 0.25076 0.25139 0.25568 0.26500 Eigenvalues --- 0.26980 0.27634 0.28258 0.30776 0.31977 Eigenvalues --- 0.32876 0.34820 0.36217 0.37399 0.42114 Eigenvalues --- 0.54333 0.56438 0.63046 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.51807 -0.47015 0.21251 0.20281 -0.18263 D62 D42 D53 R8 A34 1 -0.17925 -0.17666 0.15957 -0.15117 -0.14717 RFO step: Lambda0=1.122121354D-10 Lambda=-4.68886272D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033677 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65756 0.00000 0.00000 0.00001 0.00001 2.65757 R2 2.62790 -0.00001 0.00000 0.00007 0.00007 2.62798 R3 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R4 2.62808 -0.00001 0.00000 -0.00009 -0.00009 2.62798 R5 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R6 4.05097 0.00000 0.00000 0.00148 0.00148 4.05245 R7 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R8 4.46231 0.00000 0.00000 0.00022 0.00022 4.46253 R9 2.84869 0.00000 0.00000 -0.00006 -0.00006 2.84863 R10 2.64727 -0.00001 0.00000 -0.00002 -0.00002 2.64725 R11 2.02852 0.00000 0.00000 -0.00004 -0.00004 2.02848 R12 2.66914 0.00000 0.00000 -0.00012 -0.00012 2.66902 R13 4.05401 0.00000 0.00000 -0.00146 -0.00146 4.05254 R14 2.02842 0.00000 0.00000 0.00006 0.00006 2.02848 R15 2.66888 0.00000 0.00000 0.00012 0.00012 2.66900 R16 4.46242 0.00001 0.00000 0.00021 0.00021 4.46263 R17 2.05898 0.00000 0.00000 0.00002 0.00002 2.05900 R18 2.84857 0.00000 0.00000 0.00007 0.00007 2.84863 R19 4.55857 0.00000 0.00000 0.00069 0.00069 4.55926 R20 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R21 2.09495 0.00000 0.00000 -0.00002 -0.00002 2.09493 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R25 2.74463 0.00000 0.00000 -0.00005 -0.00005 2.74458 R26 2.74453 0.00000 0.00000 0.00005 0.00005 2.74458 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05853 0.00000 0.00000 -0.00003 -0.00003 2.05850 A2 2.09696 0.00000 0.00000 0.00002 0.00002 2.09698 A3 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A4 2.05845 0.00000 0.00000 0.00004 0.00004 2.05849 A5 2.09701 0.00000 0.00000 -0.00002 -0.00002 2.09699 A6 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 1.66932 0.00000 0.00000 -0.00032 -0.00032 1.66900 A8 2.10634 0.00000 0.00000 0.00001 0.00001 2.10635 A9 1.54348 0.00000 0.00000 -0.00019 -0.00019 1.54329 A10 2.09750 0.00000 0.00000 0.00017 0.00017 2.09767 A11 1.71063 0.00000 0.00000 0.00030 0.00030 1.71093 A12 1.69754 0.00000 0.00000 -0.00044 -0.00044 1.69709 A13 2.00366 0.00000 0.00000 0.00001 0.00001 2.00367 A14 2.14620 0.00000 0.00000 -0.00052 -0.00052 2.14569 A15 1.88096 0.00001 0.00000 -0.00002 -0.00002 1.88093 A16 1.79132 0.00000 0.00000 -0.00009 -0.00009 1.79123 A17 2.30097 0.00000 0.00000 0.00020 0.00020 2.30117 A18 1.90590 0.00000 0.00000 0.00007 0.00007 1.90597 A19 1.94082 0.00000 0.00000 0.00014 0.00014 1.94096 A20 1.88081 0.00000 0.00000 0.00004 0.00004 1.88085 A21 2.30144 0.00000 0.00000 -0.00026 -0.00026 2.30119 A22 1.90605 0.00000 0.00000 -0.00006 -0.00006 1.90599 A23 1.79132 0.00000 0.00000 -0.00010 -0.00010 1.79122 A24 1.94110 0.00000 0.00000 -0.00013 -0.00013 1.94097 A25 1.66880 0.00000 0.00000 0.00017 0.00017 1.66898 A26 1.54320 0.00000 0.00000 0.00006 0.00006 1.54326 A27 2.10641 0.00000 0.00000 -0.00004 -0.00004 2.10637 A28 2.09780 0.00000 0.00000 -0.00016 -0.00016 2.09764 A29 1.71100 0.00000 0.00000 -0.00013 -0.00013 1.71087 A30 1.69662 0.00000 0.00000 0.00053 0.00053 1.69715 A31 1.38657 0.00000 0.00000 -0.00006 -0.00006 1.38651 A32 2.14517 0.00000 0.00000 0.00057 0.00057 2.14574 A33 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00369 A34 1.46677 0.00000 0.00000 0.00064 0.00064 1.46742 A35 1.88376 0.00000 0.00000 -0.00002 -0.00002 1.88375 A36 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A37 1.96885 0.00000 0.00000 0.00001 0.00001 1.96887 A38 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A39 1.91227 0.00000 0.00000 0.00000 0.00000 1.91227 A40 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A41 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A42 1.88372 0.00000 0.00000 0.00004 0.00004 1.88376 A43 1.91822 0.00000 0.00000 -0.00003 -0.00003 1.91819 A44 1.91226 0.00000 0.00000 0.00003 0.00003 1.91229 A45 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93016 A46 1.84596 0.00000 0.00000 -0.00002 -0.00002 1.84594 A47 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A48 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A49 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A50 1.89785 0.00000 0.00000 0.00003 0.00003 1.89787 A51 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A52 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A53 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D2 2.97004 0.00000 0.00000 -0.00003 -0.00003 2.97000 D3 -2.96985 0.00000 0.00000 -0.00009 -0.00009 -2.96994 D4 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 D5 -1.15957 0.00000 0.00000 -0.00045 -0.00045 -1.16002 D6 -1.61462 0.00000 0.00000 -0.00043 -0.00043 -1.61504 D7 -2.95387 0.00000 0.00000 -0.00040 -0.00040 -2.95427 D8 0.61576 0.00000 0.00000 0.00024 0.00024 0.61600 D9 1.80861 0.00000 0.00000 -0.00047 -0.00047 1.80814 D10 1.35357 0.00000 0.00000 -0.00045 -0.00045 1.35312 D11 0.01432 0.00000 0.00000 -0.00042 -0.00042 0.01390 D12 -2.69924 0.00000 0.00000 0.00023 0.00023 -2.69902 D13 1.16034 0.00000 0.00000 -0.00038 -0.00038 1.15996 D14 2.95451 0.00000 0.00000 -0.00022 -0.00022 2.95429 D15 1.61539 0.00000 0.00000 -0.00039 -0.00039 1.61500 D16 -0.61631 0.00000 0.00000 0.00030 0.00030 -0.61601 D17 -1.80773 0.00000 0.00000 -0.00046 -0.00046 -1.80819 D18 -0.01357 0.00000 0.00000 -0.00030 -0.00030 -0.01387 D19 -1.35268 0.00000 0.00000 -0.00047 -0.00047 -1.35315 D20 2.69880 0.00000 0.00000 0.00023 0.00023 2.69902 D21 -1.01711 0.00000 0.00000 0.00023 0.00023 -1.01687 D22 -3.02771 0.00000 0.00000 0.00020 0.00020 -3.02750 D23 3.13460 0.00000 0.00000 0.00023 0.00023 3.13483 D24 1.12400 0.00000 0.00000 0.00020 0.00020 1.12420 D25 1.10266 0.00000 0.00000 0.00025 0.00025 1.10292 D26 -0.90794 0.00000 0.00000 0.00022 0.00022 -0.90771 D27 0.58745 0.00000 0.00000 -0.00070 -0.00070 0.58675 D28 -1.52771 0.00000 0.00000 -0.00076 -0.00076 -1.52847 D29 2.75026 0.00000 0.00000 -0.00074 -0.00074 2.74952 D30 -1.17329 0.00000 0.00000 -0.00009 -0.00009 -1.17338 D31 2.99474 0.00000 0.00000 -0.00015 -0.00015 2.99459 D32 0.98952 0.00000 0.00000 -0.00013 -0.00013 0.98939 D33 -2.95942 0.00000 0.00000 -0.00021 -0.00021 -2.95962 D34 1.20861 0.00000 0.00000 -0.00027 -0.00027 1.20834 D35 -0.79660 0.00000 0.00000 -0.00025 -0.00025 -0.79685 D36 -1.32975 0.00000 0.00000 -0.00014 -0.00014 -1.32989 D37 2.83828 0.00000 0.00000 -0.00020 -0.00020 2.83808 D38 0.83307 0.00000 0.00000 -0.00018 -0.00018 0.83289 D39 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00002 D40 1.80569 0.00000 0.00000 0.00081 0.00081 1.80650 D41 -1.93331 0.00000 0.00000 -0.00013 -0.00013 -1.93343 D42 -1.80711 0.00000 0.00000 0.00050 0.00050 -1.80661 D43 -0.00165 0.00000 0.00000 0.00157 0.00157 -0.00008 D44 2.54253 0.00000 0.00000 0.00064 0.00064 2.54317 D45 1.93378 0.00000 0.00000 -0.00034 -0.00034 1.93344 D46 -2.54395 0.00000 0.00000 0.00073 0.00073 -2.54322 D47 0.00023 0.00000 0.00000 -0.00021 -0.00021 0.00002 D48 2.29113 0.00000 0.00000 -0.00068 -0.00068 2.29045 D49 -0.33430 0.00000 0.00000 0.00016 0.00016 -0.33414 D50 -1.45862 0.00000 0.00000 0.00016 0.00016 -1.45846 D51 1.95609 0.00000 0.00000 0.00012 0.00012 1.95620 D52 -0.03637 0.00000 0.00000 0.00016 0.00016 -0.03621 D53 -2.71034 0.00000 0.00000 -0.00053 -0.00053 -2.71087 D54 1.01664 0.00000 0.00000 0.00028 0.00028 1.01692 D55 -3.13504 0.00000 0.00000 0.00025 0.00025 -3.13479 D56 -1.10317 0.00000 0.00000 0.00030 0.00030 -1.10286 D57 3.02736 0.00000 0.00000 0.00017 0.00017 3.02753 D58 -1.12432 0.00000 0.00000 0.00015 0.00015 -1.12417 D59 0.90755 0.00000 0.00000 0.00020 0.00020 0.90775 D60 0.03600 0.00000 0.00000 0.00017 0.00017 0.03617 D61 -1.95636 0.00000 0.00000 0.00021 0.00021 -1.95615 D62 2.71152 0.00000 0.00000 -0.00061 -0.00061 2.71091 D63 1.52895 0.00000 0.00000 -0.00064 -0.00064 1.52831 D64 -2.74904 0.00000 0.00000 -0.00063 -0.00063 -2.74967 D65 -0.58625 0.00000 0.00000 -0.00064 -0.00064 -0.58689 D66 -2.99460 0.00000 0.00000 -0.00015 -0.00015 -2.99474 D67 -0.98940 0.00000 0.00000 -0.00014 -0.00014 -0.98954 D68 1.17340 0.00000 0.00000 -0.00015 -0.00015 1.17325 D69 -2.83805 0.00000 0.00000 -0.00022 -0.00022 -2.83827 D70 -0.83285 0.00000 0.00000 -0.00020 -0.00020 -0.83306 D71 1.32994 0.00000 0.00000 -0.00022 -0.00022 1.32973 D72 -1.20850 0.00000 0.00000 -0.00003 -0.00003 -1.20853 D73 0.79670 0.00000 0.00000 -0.00002 -0.00002 0.79667 D74 2.95949 0.00000 0.00000 -0.00004 -0.00004 2.95946 D75 -0.00073 0.00000 0.00000 0.00083 0.00083 0.00010 D76 2.09813 0.00000 0.00000 0.00090 0.00090 2.09903 D77 -2.15694 0.00000 0.00000 0.00088 0.00088 -2.15606 D78 -2.09965 0.00000 0.00000 0.00084 0.00084 -2.09880 D79 -0.00079 0.00000 0.00000 0.00091 0.00091 0.00012 D80 2.02733 0.00000 0.00000 0.00089 0.00089 2.02822 D81 2.15545 0.00000 0.00000 0.00082 0.00082 2.15627 D82 -2.02887 0.00000 0.00000 0.00089 0.00089 -2.02798 D83 -0.00076 0.00000 0.00000 0.00087 0.00087 0.00011 D84 -0.05718 0.00000 0.00000 -0.00007 -0.00007 -0.05725 D85 1.98686 0.00000 0.00000 -0.00009 -0.00009 1.98677 D86 -2.08563 0.00000 0.00000 -0.00006 -0.00006 -2.08569 D87 0.05731 0.00000 0.00000 -0.00005 -0.00005 0.05726 D88 -1.98669 0.00000 0.00000 -0.00007 -0.00007 -1.98676 D89 2.08574 0.00000 0.00000 -0.00003 -0.00003 2.08570 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-2.338794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1437 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,10) 2.3614 -DE/DX = 0.0 ! ! R9 R(3,16) 1.5075 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R12 R(4,20) 1.4124 -DE/DX = 0.0 ! ! R13 R(5,6) 2.1453 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R15 R(5,19) 1.4123 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3614 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,13) 1.5074 -DE/DX = 0.0 ! ! R19 R(7,10) 2.4123 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1101 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1086 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4523 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9451 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1468 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.154 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9403 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1499 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 95.6448 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.6845 -DE/DX = 0.0 ! ! A9 A(2,3,10) 88.4349 -DE/DX = 0.0 ! ! A10 A(2,3,16) 120.1777 -DE/DX = 0.0 ! ! A11 A(4,3,7) 98.0122 -DE/DX = 0.0 ! ! A12 A(4,3,16) 97.2618 -DE/DX = 0.0 ! ! A13 A(7,3,16) 114.8013 -DE/DX = 0.0 ! ! A14 A(10,3,16) 122.9684 -DE/DX = 0.0 ! ! A15 A(3,4,5) 107.771 -DE/DX = 0.0 ! ! A16 A(3,4,20) 102.6349 -DE/DX = 0.0 ! ! A17 A(5,4,10) 131.8361 -DE/DX = 0.0 ! ! A18 A(5,4,20) 109.2001 -DE/DX = 0.0 ! ! A19 A(10,4,20) 111.201 -DE/DX = 0.0 ! ! A20 A(4,5,6) 107.7627 -DE/DX = 0.0 ! ! A21 A(4,5,11) 131.8629 -DE/DX = 0.0 ! ! A22 A(4,5,19) 109.2089 -DE/DX = 0.0 ! ! A23 A(6,5,19) 102.6352 -DE/DX = 0.0 ! ! A24 A(11,5,19) 111.2171 -DE/DX = 0.0 ! ! A25 A(1,6,5) 95.6155 -DE/DX = 0.0 ! ! A26 A(1,6,11) 88.419 -DE/DX = 0.0 ! ! A27 A(1,6,12) 120.6882 -DE/DX = 0.0 ! ! A28 A(1,6,13) 120.1954 -DE/DX = 0.0 ! ! A29 A(5,6,12) 98.0332 -DE/DX = 0.0 ! ! A30 A(5,6,13) 97.2094 -DE/DX = 0.0 ! ! A31 A(11,6,12) 79.4445 -DE/DX = 0.0 ! ! A32 A(11,6,13) 122.9094 -DE/DX = 0.0 ! ! A33 A(12,6,13) 114.805 -DE/DX = 0.0 ! ! A34 A(4,10,7) 84.04 -DE/DX = 0.0 ! ! A35 A(6,13,14) 107.9318 -DE/DX = 0.0 ! ! A36 A(6,13,15) 109.9052 -DE/DX = 0.0 ! ! A37 A(6,13,16) 112.807 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7641 -DE/DX = 0.0 ! ! A39 A(14,13,16) 109.565 -DE/DX = 0.0 ! ! A40 A(15,13,16) 110.5905 -DE/DX = 0.0 ! ! A41 A(3,16,13) 112.8076 -DE/DX = 0.0 ! ! A42 A(3,16,17) 107.9293 -DE/DX = 0.0 ! ! A43 A(3,16,18) 109.9058 -DE/DX = 0.0 ! ! A44 A(13,16,17) 109.5643 -DE/DX = 0.0 ! ! A45 A(13,16,18) 110.5907 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.7657 -DE/DX = 0.0 ! ! A47 A(5,19,21) 107.4023 -DE/DX = 0.0 ! ! A48 A(4,20,21) 107.4026 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6728 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.7387 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.2045 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.7417 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.207 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0087 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.1707 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.1597 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -66.4387 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -92.5106 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -169.2441 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 35.2803 -DE/DX = 0.0 ! ! D9 D(9,1,6,5) 103.6257 -DE/DX = 0.0 ! ! D10 D(9,1,6,11) 77.5537 -DE/DX = 0.0 ! ! D11 D(9,1,6,12) 0.8202 -DE/DX = 0.0 ! ! D12 D(9,1,6,13) -154.6553 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 66.4827 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 169.2807 -DE/DX = 0.0 ! ! D15 D(1,2,3,10) 92.5553 -DE/DX = 0.0 ! ! D16 D(1,2,3,16) -35.3122 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -103.5755 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) -0.7774 -DE/DX = 0.0 ! ! D19 D(8,2,3,10) -77.5029 -DE/DX = 0.0 ! ! D20 D(8,2,3,16) 154.6296 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -58.2758 -DE/DX = 0.0 ! ! D22 D(2,3,4,20) -173.4749 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 179.5994 -DE/DX = 0.0 ! ! D24 D(7,3,4,20) 64.4004 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 63.178 -DE/DX = 0.0 ! ! D26 D(16,3,4,20) -52.0211 -DE/DX = 0.0 ! ! D27 D(2,3,16,13) 33.6581 -DE/DX = 0.0 ! ! D28 D(2,3,16,17) -87.5314 -DE/DX = 0.0 ! ! D29 D(2,3,16,18) 157.5783 -DE/DX = 0.0 ! ! D30 D(4,3,16,13) -67.2246 -DE/DX = 0.0 ! ! D31 D(4,3,16,17) 171.5859 -DE/DX = 0.0 ! ! D32 D(4,3,16,18) 56.6956 -DE/DX = 0.0 ! ! D33 D(7,3,16,13) -169.562 -DE/DX = 0.0 ! ! D34 D(7,3,16,17) 69.2484 -DE/DX = 0.0 ! ! D35 D(7,3,16,18) -45.6419 -DE/DX = 0.0 ! ! D36 D(10,3,16,13) -76.1889 -DE/DX = 0.0 ! ! D37 D(10,3,16,17) 162.6215 -DE/DX = 0.0 ! ! D38 D(10,3,16,18) 47.7312 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 0.0137 -DE/DX = 0.0 ! ! D40 D(3,4,5,11) 103.4587 -DE/DX = 0.0 ! ! D41 D(3,4,5,19) -110.7703 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -103.5398 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) -0.0948 -DE/DX = 0.0 ! ! D44 D(10,4,5,19) 145.6762 -DE/DX = 0.0 ! ! D45 D(20,4,5,6) 110.7974 -DE/DX = 0.0 ! ! D46 D(20,4,5,11) -145.7576 -DE/DX = 0.0 ! ! D47 D(20,4,5,19) 0.0133 -DE/DX = 0.0 ! ! D48 D(5,4,10,7) 131.2721 -DE/DX = 0.0 ! ! D49 D(7,4,10,3) -19.1539 -DE/DX = 0.0 ! ! D50 D(20,4,10,7) -83.5728 -DE/DX = 0.0 ! ! D51 D(3,4,20,21) 112.0754 -DE/DX = 0.0 ! ! D52 D(5,4,20,21) -2.0838 -DE/DX = 0.0 ! ! D53 D(10,4,20,21) -155.291 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) 58.249 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) -179.6248 -DE/DX = 0.0 ! ! D56 D(4,5,6,13) -63.2067 -DE/DX = 0.0 ! ! D57 D(19,5,6,1) 173.4548 -DE/DX = 0.0 ! ! D58 D(19,5,6,12) -64.419 -DE/DX = 0.0 ! ! D59 D(19,5,6,13) 51.999 -DE/DX = 0.0 ! ! D60 D(4,5,19,21) 2.0626 -DE/DX = 0.0 ! ! D61 D(6,5,19,21) -112.091 -DE/DX = 0.0 ! ! D62 D(11,5,19,21) 155.3586 -DE/DX = 0.0 ! ! D63 D(1,6,13,14) 87.6023 -DE/DX = 0.0 ! ! D64 D(1,6,13,15) -157.5084 -DE/DX = 0.0 ! ! D65 D(1,6,13,16) -33.5894 -DE/DX = 0.0 ! ! D66 D(5,6,13,14) -171.5777 -DE/DX = 0.0 ! ! D67 D(5,6,13,15) -56.6884 -DE/DX = 0.0 ! ! D68 D(5,6,13,16) 67.2306 -DE/DX = 0.0 ! ! D69 D(11,6,13,14) -162.6083 -DE/DX = 0.0 ! ! D70 D(11,6,13,15) -47.7189 -DE/DX = 0.0 ! ! D71 D(11,6,13,16) 76.2 -DE/DX = 0.0 ! ! D72 D(12,6,13,14) -69.242 -DE/DX = 0.0 ! ! D73 D(12,6,13,15) 45.6474 -DE/DX = 0.0 ! ! D74 D(12,6,13,16) 169.5663 -DE/DX = 0.0 ! ! D75 D(6,13,16,3) -0.0419 -DE/DX = 0.0 ! ! D76 D(6,13,16,17) 120.2138 -DE/DX = 0.0 ! ! D77 D(6,13,16,18) -123.5837 -DE/DX = 0.0 ! ! D78 D(14,13,16,3) -120.3009 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.0452 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1573 -DE/DX = 0.0 ! ! D81 D(15,13,16,3) 123.4984 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2458 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0434 -DE/DX = 0.0 ! ! D84 D(5,19,21,20) -3.2759 -DE/DX = 0.0 ! ! D85 D(5,19,21,22) 113.8389 -DE/DX = 0.0 ! ! D86 D(5,19,21,23) -119.4975 -DE/DX = 0.0 ! ! D87 D(4,20,21,19) 3.2839 -DE/DX = 0.0 ! ! D88 D(4,20,21,22) -113.829 -DE/DX = 0.0 ! ! D89 D(4,20,21,23) 119.5038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049384 0.573301 -0.752684 2 6 0 2.001282 -0.826666 -0.628106 3 6 0 1.048543 -1.372566 0.225344 4 6 0 -0.647903 -0.761246 -0.933848 5 6 0 -0.600714 0.633302 -1.058158 6 6 0 1.141447 1.324813 -0.014633 7 1 0 0.852844 -2.444429 0.227330 8 1 0 2.578361 -1.453890 -1.300067 9 1 0 2.663751 1.031356 -1.521278 10 1 0 -0.410955 -1.549885 -1.622467 11 1 0 -0.314394 1.270548 -1.873085 12 1 0 1.018791 2.390888 -0.203289 13 6 0 0.727738 0.874712 1.363226 14 1 0 1.456855 1.288154 2.091131 15 1 0 -0.250558 1.323385 1.628977 16 6 0 0.675448 -0.659290 1.499897 17 1 0 1.379938 -0.986059 2.293184 18 1 0 -0.329060 -0.986793 1.835549 19 8 0 -1.654974 1.202416 -0.310313 20 8 0 -1.733805 -1.117117 -0.103683 21 6 0 -2.359120 0.114411 0.345339 22 1 0 -2.218411 0.206276 1.429966 23 1 0 -3.399781 0.118553 -0.005418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406322 0.000000 3 C 2.396793 1.390717 0.000000 4 C 3.014829 2.667572 2.143681 0.000000 5 C 2.668321 3.014439 2.896711 1.400872 0.000000 6 C 1.390625 2.396775 2.709626 2.897995 2.145288 7 H 3.390992 2.160518 1.089584 2.536470 3.638370 8 H 2.165398 1.085339 2.161905 3.320037 3.810697 9 H 1.085356 2.165380 3.382074 3.811239 3.321093 10 H 3.364181 2.707525 2.361352 1.073448 2.262910 11 H 2.707194 3.363129 3.639650 2.263091 1.073391 12 H 2.160458 3.390931 3.787901 3.639716 2.538249 13 C 2.512901 2.912388 2.539281 3.137721 2.772393 14 H 2.991553 3.487566 3.275257 4.216698 3.818434 15 H 3.394800 3.845508 3.305450 3.327408 2.796340 16 C 2.912233 2.512816 1.507463 2.772141 3.137360 17 H 3.486699 2.990888 2.129595 3.817908 4.216255 18 H 3.845756 3.394957 2.153920 2.796801 3.327468 19 O 3.783351 4.193611 3.771798 2.293241 1.412312 20 O 4.194191 3.782891 2.813357 1.412446 2.293226 21 C 4.566305 4.565778 3.719901 2.308974 2.308905 22 H 4.807571 4.807124 3.823198 2.998368 2.998342 23 H 5.518931 5.518393 4.697262 3.034610 3.034469 6 7 8 9 10 6 C 0.000000 7 H 3.788011 0.000000 8 H 3.382049 2.508289 0.000000 9 H 2.161829 4.291631 2.496533 0.000000 10 H 3.641288 2.412290 3.008183 4.015827 0.000000 11 H 2.361411 4.424391 4.014840 3.008376 2.833192 12 H 1.089565 4.857289 4.291561 2.508249 4.425826 13 C 1.507396 3.510357 3.992534 3.477506 4.011191 14 H 2.129570 4.215538 4.502977 3.817334 5.033288 15 H 2.153865 4.168757 4.929030 4.301463 4.342038 16 C 2.539217 2.199458 3.477393 3.992384 3.423826 17 H 3.274603 2.583104 3.816613 4.502028 4.342525 18 H 3.305917 2.471431 4.301554 4.929313 3.504519 19 O 2.814673 4.458439 5.094771 4.488550 3.293097 20 O 3.773332 2.926103 4.487708 5.095489 2.060079 21 C 3.721374 4.108321 5.435591 5.436385 3.230710 22 H 3.824479 4.231451 5.763528 5.764209 3.958326 23 H 4.698713 4.970700 6.315605 6.316443 3.785711 11 12 13 14 15 11 H 0.000000 12 H 2.412626 0.000000 13 C 3.422928 2.199426 0.000000 14 H 4.341963 2.583077 1.110132 0.000000 15 H 3.503043 2.471439 1.108600 1.769205 0.000000 16 C 4.010121 3.510316 1.540966 2.180068 2.192066 17 H 5.031981 4.215042 2.180058 2.284466 2.904000 18 H 4.341633 4.169208 2.192056 2.903480 2.320723 19 O 2.060111 2.927959 2.930092 3.931636 2.397470 20 O 3.293396 4.460136 3.489756 4.558821 3.340387 21 C 3.230939 4.110186 3.338089 4.357422 2.748705 22 H 3.958296 4.233147 3.021763 3.887825 2.271560 23 H 3.786144 4.972569 4.413770 5.417601 3.747062 16 17 18 19 20 16 C 0.000000 17 H 1.110130 0.000000 18 H 1.108583 1.769210 0.000000 19 O 3.489079 4.558323 3.339971 0.000000 20 O 2.930115 3.931609 2.398107 2.330052 0.000000 21 C 3.337697 4.357257 2.748549 1.452396 1.452343 22 H 3.021344 3.887792 2.271026 2.082865 2.082856 23 H 4.413446 5.417513 3.747036 2.076552 2.076538 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098191 1.861090 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 -2.023984 -0.701728 -0.703189 2 6 0 -2.023006 0.704593 -0.701884 3 6 0 -1.093127 1.354823 0.102243 4 6 0 0.628362 0.701425 -0.995444 5 6 0 0.628116 -0.699446 -0.996954 6 6 0 -1.095236 -1.354801 0.099781 7 1 0 -0.933138 2.428687 0.010522 8 1 0 -2.617281 1.250806 -1.427453 9 1 0 -2.619015 -1.245725 -1.429827 10 1 0 0.368749 1.418278 -1.751099 11 1 0 0.367123 -1.414913 -1.753367 12 1 0 -0.936323 -2.428599 0.005676 13 6 0 -0.703480 -0.772036 1.433631 14 1 0 -1.422039 -1.144273 2.193569 15 1 0 0.287855 -1.162652 1.739682 16 6 0 -0.702827 0.768929 1.435224 17 1 0 -1.421671 1.140192 2.195366 18 1 0 0.288590 1.158069 1.742827 19 8 0 1.697000 -1.165163 -0.199948 20 8 0 1.697754 1.164887 -0.197567 21 6 0 2.361399 -0.000890 0.359066 22 1 0 2.218486 -0.001982 1.447288 23 1 0 3.403336 -0.000892 0.012093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000594 1.0977786 1.0231550 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993061 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993119 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870182 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857880 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823276 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.823225 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870174 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.258212 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862211 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857446 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862198 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857464 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 6.425752 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425919 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876216 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871847 Mulliken charges: 1 1 C -0.201178 2 C -0.201561 3 C -0.080605 4 C 0.006939 5 C 0.006881 6 C -0.081018 7 H 0.129818 8 H 0.142148 9 H 0.142120 10 H 0.176724 11 H 0.176775 12 H 0.129826 13 C -0.258212 14 H 0.137789 15 H 0.142554 16 C -0.258291 17 H 0.137802 18 H 0.142536 19 O -0.425752 20 O -0.425919 21 C 0.208687 22 H 0.123784 23 H 0.128153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059058 2 C -0.059413 3 C 0.049213 4 C 0.183663 5 C 0.183656 6 C 0.048808 13 C 0.022131 16 C 0.022047 19 O -0.425752 20 O -0.425919 21 C 0.460624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0010 Z= 0.2347 Tot= 0.2443 N-N= 3.833639373721D+02 E-N=-6.904616815858D+02 KE=-3.754905260763D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RPM6|ZDO|C9H12O2|SL8514|21-Feb-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||ex2 exo ts pm6||0,1|C,2.0493843467,0.5733010196,-0.7526836 251|C,2.001282442,-0.826666291,-0.6281057737|C,1.0485430139,-1.3725656 253,0.2253439801|C,-0.6479025762,-0.7612455394,-0.9338484762|C,-0.6007 142956,0.6333023442,-1.0581577202|C,1.1414474989,1.3248134615,-0.01463 29687|H,0.8528437986,-2.4444286427,0.2273297256|H,2.5783605138,-1.4538 902378,-1.3000672433|H,2.6637506742,1.031356187,-1.5212781595|H,-0.410 9552785,-1.5498852191,-1.6224667065|H,-0.3143936526,1.270547941,-1.873 0854693|H,1.0187914815,2.3908882828,-0.2032891757|C,0.7277375345,0.874 7117277,1.3632260734|H,1.4568551048,1.2881540245,2.091130894|H,-0.2505 579356,1.3233850761,1.6289773555|C,0.6754482038,-0.6592904904,1.499896 5226|H,1.3799381883,-0.9860586516,2.2931841428|H,-0.3290599082,-0.9867 927562,1.8355493777|O,-1.6549740613,1.2024155385,-0.3103128427|O,-1.73 38054768,-1.1171168374,-0.1036830922|C,-2.3591199777,0.1144109356,0.34 53392483|H,-2.2184110015,0.2062761159,1.4299659443|H,-3.3997806368,0.1 185526366,-0.0054180113||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054 33|RMSD=8.975e-009|RMSF=5.038e-006|Dipole=-0.0268948,0.0093956,0.09180 36|PG=C01 [X(C9H12O2)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:43:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_ts_pm6.chk" -------------- ex2 exo ts pm6 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0493843467,0.5733010196,-0.7526836251 C,0,2.001282442,-0.826666291,-0.6281057737 C,0,1.0485430139,-1.3725656253,0.2253439801 C,0,-0.6479025762,-0.7612455394,-0.9338484762 C,0,-0.6007142956,0.6333023442,-1.0581577202 C,0,1.1414474989,1.3248134615,-0.0146329687 H,0,0.8528437986,-2.4444286427,0.2273297256 H,0,2.5783605138,-1.4538902378,-1.3000672433 H,0,2.6637506742,1.031356187,-1.5212781595 H,0,-0.4109552785,-1.5498852191,-1.6224667065 H,0,-0.3143936526,1.270547941,-1.8730854693 H,0,1.0187914815,2.3908882828,-0.2032891757 C,0,0.7277375345,0.8747117277,1.3632260734 H,0,1.4568551048,1.2881540245,2.091130894 H,0,-0.2505579356,1.3233850761,1.6289773555 C,0,0.6754482038,-0.6592904904,1.4998965226 H,0,1.3799381883,-0.9860586516,2.2931841428 H,0,-0.3290599082,-0.9867927562,1.8355493777 O,0,-1.6549740613,1.2024155385,-0.3103128427 O,0,-1.7338054768,-1.1171168374,-0.1036830922 C,0,-2.3591199777,0.1144109356,0.3453392483 H,0,-2.2184110015,0.2062761159,1.4299659443 H,0,-3.3997806368,0.1185526366,-0.0054180113 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1437 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.3614 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.5075 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0734 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.4124 calculate D2E/DX2 analytically ! ! R13 R(5,6) 2.1453 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0734 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.4123 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.3614 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(6,13) 1.5074 calculate D2E/DX2 analytically ! ! R19 R(7,10) 2.4123 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.1101 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4523 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9451 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.1468 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.154 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9403 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1499 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1547 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 95.6448 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.6845 calculate D2E/DX2 analytically ! ! A9 A(2,3,10) 88.4349 calculate D2E/DX2 analytically ! ! A10 A(2,3,16) 120.1777 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 98.0122 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 97.2618 calculate D2E/DX2 analytically ! ! A13 A(7,3,16) 114.8013 calculate D2E/DX2 analytically ! ! A14 A(10,3,16) 122.9684 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 107.771 calculate D2E/DX2 analytically ! ! A16 A(3,4,20) 102.6349 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 131.8361 calculate D2E/DX2 analytically ! ! A18 A(5,4,20) 109.2001 calculate D2E/DX2 analytically ! ! A19 A(10,4,20) 111.201 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 107.7627 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 131.8629 calculate D2E/DX2 analytically ! ! A22 A(4,5,19) 109.2089 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 102.6352 calculate D2E/DX2 analytically ! ! A24 A(11,5,19) 111.2171 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 95.6155 calculate D2E/DX2 analytically ! ! A26 A(1,6,11) 88.419 calculate D2E/DX2 analytically ! ! A27 A(1,6,12) 120.6882 calculate D2E/DX2 analytically ! ! A28 A(1,6,13) 120.1954 calculate D2E/DX2 analytically ! ! A29 A(5,6,12) 98.0332 calculate D2E/DX2 analytically ! ! A30 A(5,6,13) 97.2094 calculate D2E/DX2 analytically ! ! A31 A(11,6,12) 79.4445 calculate D2E/DX2 analytically ! ! A32 A(11,6,13) 122.9094 calculate D2E/DX2 analytically ! ! A33 A(12,6,13) 114.805 calculate D2E/DX2 analytically ! ! A34 A(4,10,7) 84.04 calculate D2E/DX2 analytically ! ! A35 A(6,13,14) 107.9318 calculate D2E/DX2 analytically ! ! A36 A(6,13,15) 109.9052 calculate D2E/DX2 analytically ! ! A37 A(6,13,16) 112.807 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.7641 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 109.565 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 110.5905 calculate D2E/DX2 analytically ! ! A41 A(3,16,13) 112.8076 calculate D2E/DX2 analytically ! ! A42 A(3,16,17) 107.9293 calculate D2E/DX2 analytically ! ! A43 A(3,16,18) 109.9058 calculate D2E/DX2 analytically ! ! A44 A(13,16,17) 109.5643 calculate D2E/DX2 analytically ! ! A45 A(13,16,18) 110.5907 calculate D2E/DX2 analytically ! ! A46 A(17,16,18) 105.7657 calculate D2E/DX2 analytically ! ! A47 A(5,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A48 A(4,20,21) 107.4026 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 108.7387 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 108.2045 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 108.7417 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 108.207 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 115.8998 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0087 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1707 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -170.1597 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -66.4387 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -92.5106 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,12) -169.2441 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 35.2803 calculate D2E/DX2 analytically ! ! D9 D(9,1,6,5) 103.6257 calculate D2E/DX2 analytically ! ! D10 D(9,1,6,11) 77.5537 calculate D2E/DX2 analytically ! ! D11 D(9,1,6,12) 0.8202 calculate D2E/DX2 analytically ! ! D12 D(9,1,6,13) -154.6553 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 66.4827 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 169.2807 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,10) 92.5553 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,16) -35.3122 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -103.5755 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,7) -0.7774 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,10) -77.5029 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,16) 154.6296 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -58.2758 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,20) -173.4749 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 179.5994 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,20) 64.4004 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) 63.178 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,20) -52.0211 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,13) 33.6581 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,17) -87.5314 calculate D2E/DX2 analytically ! ! D29 D(2,3,16,18) 157.5783 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,13) -67.2246 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,17) 171.5859 calculate D2E/DX2 analytically ! ! D32 D(4,3,16,18) 56.6956 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,13) -169.562 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,17) 69.2484 calculate D2E/DX2 analytically ! ! D35 D(7,3,16,18) -45.6419 calculate D2E/DX2 analytically ! ! D36 D(10,3,16,13) -76.1889 calculate D2E/DX2 analytically ! ! D37 D(10,3,16,17) 162.6215 calculate D2E/DX2 analytically ! ! D38 D(10,3,16,18) 47.7312 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) 0.0137 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,11) 103.4587 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,19) -110.7703 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -103.5398 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) -0.0948 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,19) 145.6762 calculate D2E/DX2 analytically ! ! D45 D(20,4,5,6) 110.7974 calculate D2E/DX2 analytically ! ! D46 D(20,4,5,11) -145.7576 calculate D2E/DX2 analytically ! ! D47 D(20,4,5,19) 0.0133 calculate D2E/DX2 analytically ! ! D48 D(5,4,10,7) 131.2721 calculate D2E/DX2 analytically ! ! D49 D(7,4,10,3) -19.1539 calculate D2E/DX2 analytically ! ! D50 D(20,4,10,7) -83.5728 calculate D2E/DX2 analytically ! ! D51 D(3,4,20,21) 112.0754 calculate D2E/DX2 analytically ! ! D52 D(5,4,20,21) -2.0838 calculate D2E/DX2 analytically ! ! D53 D(10,4,20,21) -155.291 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) 58.249 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,12) -179.6248 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,13) -63.2067 calculate D2E/DX2 analytically ! ! D57 D(19,5,6,1) 173.4548 calculate D2E/DX2 analytically ! ! D58 D(19,5,6,12) -64.419 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,13) 51.999 calculate D2E/DX2 analytically ! ! D60 D(4,5,19,21) 2.0626 calculate D2E/DX2 analytically ! ! D61 D(6,5,19,21) -112.091 calculate D2E/DX2 analytically ! ! D62 D(11,5,19,21) 155.3586 calculate D2E/DX2 analytically ! ! D63 D(1,6,13,14) 87.6023 calculate D2E/DX2 analytically ! ! D64 D(1,6,13,15) -157.5084 calculate D2E/DX2 analytically ! ! D65 D(1,6,13,16) -33.5894 calculate D2E/DX2 analytically ! ! D66 D(5,6,13,14) -171.5777 calculate D2E/DX2 analytically ! ! D67 D(5,6,13,15) -56.6884 calculate D2E/DX2 analytically ! ! D68 D(5,6,13,16) 67.2306 calculate D2E/DX2 analytically ! ! D69 D(11,6,13,14) -162.6083 calculate D2E/DX2 analytically ! ! D70 D(11,6,13,15) -47.7189 calculate D2E/DX2 analytically ! ! D71 D(11,6,13,16) 76.2 calculate D2E/DX2 analytically ! ! D72 D(12,6,13,14) -69.242 calculate D2E/DX2 analytically ! ! D73 D(12,6,13,15) 45.6474 calculate D2E/DX2 analytically ! ! D74 D(12,6,13,16) 169.5663 calculate D2E/DX2 analytically ! ! D75 D(6,13,16,3) -0.0419 calculate D2E/DX2 analytically ! ! D76 D(6,13,16,17) 120.2138 calculate D2E/DX2 analytically ! ! D77 D(6,13,16,18) -123.5837 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,3) -120.3009 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) -0.0452 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.1573 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,3) 123.4984 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.2458 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) -0.0434 calculate D2E/DX2 analytically ! ! D84 D(5,19,21,20) -3.2759 calculate D2E/DX2 analytically ! ! D85 D(5,19,21,22) 113.8389 calculate D2E/DX2 analytically ! ! D86 D(5,19,21,23) -119.4975 calculate D2E/DX2 analytically ! ! D87 D(4,20,21,19) 3.2839 calculate D2E/DX2 analytically ! ! D88 D(4,20,21,22) -113.829 calculate D2E/DX2 analytically ! ! D89 D(4,20,21,23) 119.5038 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049384 0.573301 -0.752684 2 6 0 2.001282 -0.826666 -0.628106 3 6 0 1.048543 -1.372566 0.225344 4 6 0 -0.647903 -0.761246 -0.933848 5 6 0 -0.600714 0.633302 -1.058158 6 6 0 1.141447 1.324813 -0.014633 7 1 0 0.852844 -2.444429 0.227330 8 1 0 2.578361 -1.453890 -1.300067 9 1 0 2.663751 1.031356 -1.521278 10 1 0 -0.410955 -1.549885 -1.622467 11 1 0 -0.314394 1.270548 -1.873085 12 1 0 1.018791 2.390888 -0.203289 13 6 0 0.727738 0.874712 1.363226 14 1 0 1.456855 1.288154 2.091131 15 1 0 -0.250558 1.323385 1.628977 16 6 0 0.675448 -0.659290 1.499897 17 1 0 1.379938 -0.986059 2.293184 18 1 0 -0.329060 -0.986793 1.835549 19 8 0 -1.654974 1.202416 -0.310313 20 8 0 -1.733805 -1.117117 -0.103683 21 6 0 -2.359120 0.114411 0.345339 22 1 0 -2.218411 0.206276 1.429966 23 1 0 -3.399781 0.118553 -0.005418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406322 0.000000 3 C 2.396793 1.390717 0.000000 4 C 3.014829 2.667572 2.143681 0.000000 5 C 2.668321 3.014439 2.896711 1.400872 0.000000 6 C 1.390625 2.396775 2.709626 2.897995 2.145288 7 H 3.390992 2.160518 1.089584 2.536470 3.638370 8 H 2.165398 1.085339 2.161905 3.320037 3.810697 9 H 1.085356 2.165380 3.382074 3.811239 3.321093 10 H 3.364181 2.707525 2.361352 1.073448 2.262910 11 H 2.707194 3.363129 3.639650 2.263091 1.073391 12 H 2.160458 3.390931 3.787901 3.639716 2.538249 13 C 2.512901 2.912388 2.539281 3.137721 2.772393 14 H 2.991553 3.487566 3.275257 4.216698 3.818434 15 H 3.394800 3.845508 3.305450 3.327408 2.796340 16 C 2.912233 2.512816 1.507463 2.772141 3.137360 17 H 3.486699 2.990888 2.129595 3.817908 4.216255 18 H 3.845756 3.394957 2.153920 2.796801 3.327468 19 O 3.783351 4.193611 3.771798 2.293241 1.412312 20 O 4.194191 3.782891 2.813357 1.412446 2.293226 21 C 4.566305 4.565778 3.719901 2.308974 2.308905 22 H 4.807571 4.807124 3.823198 2.998368 2.998342 23 H 5.518931 5.518393 4.697262 3.034610 3.034469 6 7 8 9 10 6 C 0.000000 7 H 3.788011 0.000000 8 H 3.382049 2.508289 0.000000 9 H 2.161829 4.291631 2.496533 0.000000 10 H 3.641288 2.412290 3.008183 4.015827 0.000000 11 H 2.361411 4.424391 4.014840 3.008376 2.833192 12 H 1.089565 4.857289 4.291561 2.508249 4.425826 13 C 1.507396 3.510357 3.992534 3.477506 4.011191 14 H 2.129570 4.215538 4.502977 3.817334 5.033288 15 H 2.153865 4.168757 4.929030 4.301463 4.342038 16 C 2.539217 2.199458 3.477393 3.992384 3.423826 17 H 3.274603 2.583104 3.816613 4.502028 4.342525 18 H 3.305917 2.471431 4.301554 4.929313 3.504519 19 O 2.814673 4.458439 5.094771 4.488550 3.293097 20 O 3.773332 2.926103 4.487708 5.095489 2.060079 21 C 3.721374 4.108321 5.435591 5.436385 3.230710 22 H 3.824479 4.231451 5.763528 5.764209 3.958326 23 H 4.698713 4.970700 6.315605 6.316443 3.785711 11 12 13 14 15 11 H 0.000000 12 H 2.412626 0.000000 13 C 3.422928 2.199426 0.000000 14 H 4.341963 2.583077 1.110132 0.000000 15 H 3.503043 2.471439 1.108600 1.769205 0.000000 16 C 4.010121 3.510316 1.540966 2.180068 2.192066 17 H 5.031981 4.215042 2.180058 2.284466 2.904000 18 H 4.341633 4.169208 2.192056 2.903480 2.320723 19 O 2.060111 2.927959 2.930092 3.931636 2.397470 20 O 3.293396 4.460136 3.489756 4.558821 3.340387 21 C 3.230939 4.110186 3.338089 4.357422 2.748705 22 H 3.958296 4.233147 3.021763 3.887825 2.271560 23 H 3.786144 4.972569 4.413770 5.417601 3.747062 16 17 18 19 20 16 C 0.000000 17 H 1.110130 0.000000 18 H 1.108583 1.769210 0.000000 19 O 3.489079 4.558323 3.339971 0.000000 20 O 2.930115 3.931609 2.398107 2.330052 0.000000 21 C 3.337697 4.357257 2.748549 1.452396 1.452343 22 H 3.021344 3.887792 2.271026 2.082865 2.082856 23 H 4.413446 5.417513 3.747036 2.076552 2.076538 21 22 23 21 C 0.000000 22 H 1.097567 0.000000 23 H 1.098191 1.861090 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 -2.023984 -0.701728 -0.703189 2 6 0 -2.023006 0.704593 -0.701884 3 6 0 -1.093127 1.354823 0.102243 4 6 0 0.628362 0.701425 -0.995444 5 6 0 0.628116 -0.699446 -0.996954 6 6 0 -1.095236 -1.354801 0.099781 7 1 0 -0.933138 2.428687 0.010522 8 1 0 -2.617281 1.250806 -1.427453 9 1 0 -2.619015 -1.245725 -1.429827 10 1 0 0.368749 1.418278 -1.751099 11 1 0 0.367123 -1.414913 -1.753367 12 1 0 -0.936323 -2.428599 0.005676 13 6 0 -0.703480 -0.772036 1.433631 14 1 0 -1.422039 -1.144273 2.193569 15 1 0 0.287855 -1.162652 1.739682 16 6 0 -0.702827 0.768929 1.435224 17 1 0 -1.421671 1.140192 2.195366 18 1 0 0.288590 1.158069 1.742827 19 8 0 1.697000 -1.165163 -0.199948 20 8 0 1.697754 1.164887 -0.197567 21 6 0 2.361399 -0.000890 0.359066 22 1 0 2.218486 -0.001982 1.447288 23 1 0 3.403336 -0.000892 0.012093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000594 1.0977786 1.0231550 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 383.3639373721 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_exo_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543298605538E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 0.9999 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=2.54D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.21D-06 Max=5.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.09D-06 Max=8.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.72D-07 Max=2.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=4.33D-08 Max=7.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=2.19D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55801 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16612 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201178 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201561 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993061 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.993119 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870182 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857880 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823276 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.823225 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870174 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.258212 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862211 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857446 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258291 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862198 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857464 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 6.425752 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425919 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791313 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876216 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871847 Mulliken charges: 1 1 C -0.201178 2 C -0.201561 3 C -0.080605 4 C 0.006939 5 C 0.006881 6 C -0.081018 7 H 0.129818 8 H 0.142148 9 H 0.142120 10 H 0.176724 11 H 0.176775 12 H 0.129826 13 C -0.258212 14 H 0.137789 15 H 0.142554 16 C -0.258291 17 H 0.137802 18 H 0.142536 19 O -0.425752 20 O -0.425919 21 C 0.208687 22 H 0.123784 23 H 0.128153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059058 2 C -0.059413 3 C 0.049213 4 C 0.183663 5 C 0.183656 6 C 0.048808 13 C 0.022131 16 C 0.022047 19 O -0.425752 20 O -0.425919 21 C 0.460624 APT charges: 1 1 C -0.239259 2 C -0.240288 3 C -0.040230 4 C 0.173342 5 C 0.174333 6 C -0.040861 7 H 0.120414 8 H 0.169007 9 H 0.168927 10 H 0.143029 11 H 0.142885 12 H 0.120304 13 C -0.258898 14 H 0.131507 15 H 0.127609 16 C -0.258924 17 H 0.131496 18 H 0.127612 19 O -0.612286 20 O -0.611586 21 C 0.403193 22 H 0.065655 23 H 0.102918 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070332 2 C -0.071280 3 C 0.080184 4 C 0.316371 5 C 0.317219 6 C 0.079444 13 C 0.000219 16 C 0.000184 19 O -0.612286 20 O -0.611586 21 C 0.571766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0680 Y= -0.0010 Z= 0.2347 Tot= 0.2443 N-N= 3.833639373721D+02 E-N=-6.904616815920D+02 KE=-3.754905260453D+01 Exact polarizability: 101.006 -0.020 86.915 7.303 0.010 62.028 Approx polarizability: 81.518 -0.024 83.842 10.167 0.022 46.266 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 --- -959.3891 -2.8282 -1.9914 -0.5837 -0.0039 1.0726 Low frequencies --- 3.4388 90.7366 111.8285 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9820409 7.8727634 13.0178620 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 -- -959.3891 90.7366 111.8285 Red. masses -- 6.6444 4.4317 5.2242 Frc consts -- 3.6032 0.0215 0.0385 IR Inten -- 15.8100 0.2243 0.7019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 -0.08 0.07 -0.02 0.09 0.06 -0.09 2 6 -0.04 -0.11 -0.05 0.08 0.07 0.02 -0.09 0.06 0.09 3 6 0.31 -0.07 -0.12 0.20 -0.07 0.01 -0.23 0.09 0.19 4 6 -0.26 0.14 0.19 -0.05 -0.04 -0.05 0.05 -0.11 -0.10 5 6 -0.26 -0.14 0.19 0.05 -0.04 0.06 -0.05 -0.11 0.10 6 6 0.31 0.07 -0.12 -0.20 -0.07 -0.01 0.23 0.09 -0.19 7 1 0.01 -0.02 -0.02 0.29 -0.07 0.07 -0.23 0.09 0.21 8 1 -0.15 0.05 0.16 0.13 0.17 0.05 -0.15 0.07 0.14 9 1 -0.15 -0.05 0.16 -0.13 0.17 -0.05 0.15 0.07 -0.14 10 1 0.30 -0.13 -0.28 -0.03 -0.16 -0.18 -0.21 -0.12 0.01 11 1 0.30 0.13 -0.28 0.03 -0.16 0.18 0.21 -0.12 -0.01 12 1 0.01 0.02 -0.02 -0.29 -0.07 -0.07 0.23 0.09 -0.21 13 6 -0.01 0.00 0.02 -0.08 -0.15 -0.02 0.00 -0.01 -0.06 14 1 -0.04 -0.02 -0.04 -0.07 -0.10 0.01 -0.15 -0.07 -0.23 15 1 -0.01 0.01 0.07 -0.10 -0.26 -0.08 -0.06 -0.03 0.09 16 6 -0.01 0.00 0.02 0.08 -0.15 0.02 0.00 -0.01 0.06 17 1 -0.04 0.02 -0.04 0.07 -0.10 -0.02 0.15 -0.07 0.23 18 1 -0.01 -0.01 0.07 0.10 -0.26 0.08 0.06 -0.03 -0.09 19 8 0.00 0.01 -0.01 0.01 0.09 0.17 -0.03 -0.03 0.18 20 8 0.00 -0.01 -0.01 -0.01 0.09 -0.17 0.03 -0.03 -0.18 21 6 -0.02 0.00 -0.01 0.00 0.18 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 -0.01 0.00 0.32 0.00 0.00 0.21 0.00 23 1 -0.02 0.00 -0.01 0.00 0.13 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 166.4814 207.8387 214.4980 Red. masses -- 2.4616 4.3837 1.9816 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9368 9.8874 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 0.06 0.02 2 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 0.06 -0.02 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 0.03 0.01 4 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 -0.08 -0.01 5 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 -0.08 0.01 6 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 0.03 -0.01 7 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 0.02 0.01 8 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 0.07 -0.06 9 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 0.07 0.06 10 1 0.01 0.00 -0.07 0.09 0.01 -0.05 -0.04 -0.11 -0.03 11 1 0.00 0.00 -0.07 0.09 -0.01 -0.05 0.04 -0.11 0.03 12 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.02 -0.01 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 0.01 -0.05 14 1 0.08 0.01 0.00 0.32 0.00 -0.03 0.41 -0.19 0.09 15 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 0.30 0.17 -0.29 16 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 0.01 0.05 17 1 0.08 -0.01 0.00 0.32 0.00 -0.03 -0.41 -0.19 -0.09 18 1 0.07 0.02 -0.02 0.24 0.01 -0.27 -0.30 0.17 0.29 19 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 0.06 -0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 -0.06 -0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 0.01 0.00 22 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 0.01 0.00 23 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 0.06 0.00 7 8 9 A A A Frequencies -- 226.7994 258.4481 357.8278 Red. masses -- 4.7576 4.7862 2.7924 Frc consts -- 0.1442 0.1884 0.2107 IR Inten -- 0.4109 0.8425 1.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 5 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 6 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 7 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 8 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 9 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 10 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 11 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 12 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 13 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 14 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 15 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 16 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 17 1 0.30 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 18 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 19 8 0.26 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 20 8 -0.25 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5393 517.8605 558.1935 Red. masses -- 2.6286 4.4176 4.9171 Frc consts -- 0.3172 0.6980 0.9027 IR Inten -- 1.7740 0.6692 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 0.16 0.13 0.04 -0.03 -0.11 -0.15 2 6 0.14 0.00 -0.15 -0.16 0.13 -0.04 0.03 -0.11 0.16 3 6 -0.08 0.02 0.04 -0.04 0.03 -0.13 0.08 -0.04 0.05 4 6 0.10 0.01 -0.08 0.12 0.01 -0.13 0.23 0.00 -0.22 5 6 -0.10 0.01 0.08 -0.12 0.01 0.13 -0.23 0.00 0.22 6 6 0.08 0.02 -0.04 0.04 0.03 0.13 -0.08 -0.05 -0.05 7 1 -0.03 0.01 0.07 0.09 0.01 -0.01 0.11 -0.07 -0.11 8 1 0.42 -0.06 -0.43 -0.37 0.06 0.10 -0.07 0.00 0.30 9 1 -0.42 -0.06 0.43 0.37 0.06 -0.10 0.07 0.00 -0.30 10 1 0.04 0.03 -0.03 0.16 -0.03 -0.16 0.25 -0.05 -0.24 11 1 -0.04 0.03 0.03 -0.16 -0.03 0.16 -0.25 -0.05 0.24 12 1 0.03 0.01 -0.07 -0.09 0.01 0.01 -0.11 -0.07 0.11 13 6 0.00 -0.05 0.01 0.04 -0.17 0.17 -0.02 0.09 -0.09 14 1 -0.12 -0.05 -0.10 0.10 -0.14 0.23 0.10 0.05 -0.01 15 1 -0.06 -0.08 0.13 0.06 -0.13 0.17 0.04 0.10 -0.24 16 6 0.00 -0.05 -0.01 -0.05 -0.17 -0.17 0.02 0.09 0.09 17 1 0.12 -0.05 0.10 -0.11 -0.14 -0.23 -0.10 0.05 0.01 18 1 0.06 -0.08 -0.13 -0.06 -0.12 -0.17 -0.04 0.10 0.24 19 8 0.02 0.02 -0.03 0.01 0.01 -0.04 0.02 0.04 -0.08 20 8 -0.02 0.02 0.03 -0.01 0.01 0.04 -0.02 0.04 0.08 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 571.8408 696.3183 770.5241 Red. masses -- 5.9360 6.8902 5.6679 Frc consts -- 1.1436 1.9683 1.9827 IR Inten -- 1.9411 0.6825 4.7891 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 2 6 0.15 0.03 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 3 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 4 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 5 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 6 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 7 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 8 1 0.00 -0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 0.08 9 1 0.00 0.19 0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 10 1 -0.11 -0.03 0.08 0.17 0.31 0.08 -0.14 0.27 -0.15 11 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.14 0.27 0.15 12 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 13 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.01 -0.02 0.03 14 1 -0.17 0.12 -0.20 0.03 -0.03 0.03 0.09 -0.04 0.11 15 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.02 -0.03 -0.07 16 6 -0.05 0.04 -0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 17 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.09 -0.04 -0.11 18 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.03 0.08 19 8 -0.01 -0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 20 8 -0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 21 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 22 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 23 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0559 792.4577 829.4490 Red. masses -- 1.2638 1.1544 2.3439 Frc consts -- 0.4438 0.4271 0.9501 IR Inten -- 8.7528 63.8815 11.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 5 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 6 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 7 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 8 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 9 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 10 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 11 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 12 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 13 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 14 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 15 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 16 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 17 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 18 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 19 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 20 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.8936 860.6596 933.3124 Red. masses -- 1.3218 1.1751 1.7242 Frc consts -- 0.5745 0.5128 0.8849 IR Inten -- 20.4648 19.5027 3.0780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 2 6 0.04 -0.03 0.02 -0.05 -0.01 0.04 0.01 0.04 -0.12 3 6 -0.01 0.07 0.00 -0.03 0.03 0.02 0.01 -0.08 0.00 4 6 -0.06 -0.01 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.01 5 6 0.06 0.00 -0.02 0.00 -0.02 -0.02 -0.02 -0.02 0.01 6 6 0.01 0.07 -0.01 -0.03 -0.02 0.01 -0.01 -0.08 0.01 7 1 -0.18 0.10 0.08 -0.17 0.05 0.03 -0.43 0.02 0.30 8 1 -0.04 -0.04 0.07 0.28 -0.06 -0.27 -0.31 0.08 0.19 9 1 -0.01 -0.04 -0.03 0.28 0.05 -0.28 0.30 0.08 -0.18 10 1 0.39 -0.26 -0.38 0.39 -0.18 -0.35 0.06 0.01 0.01 11 1 -0.44 -0.29 0.43 0.33 0.14 -0.29 -0.05 0.02 -0.01 12 1 0.21 0.10 -0.09 -0.15 -0.04 0.02 0.44 0.02 -0.30 13 6 0.00 -0.02 0.01 0.03 -0.02 0.00 -0.06 0.03 -0.04 14 1 0.01 -0.07 -0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 15 1 0.00 -0.03 0.00 -0.05 -0.12 0.09 0.01 0.06 -0.20 16 6 -0.01 -0.02 -0.01 0.03 0.01 0.00 0.06 0.03 0.05 17 1 0.00 -0.05 0.01 -0.08 -0.14 -0.02 -0.07 0.04 -0.07 18 1 0.01 -0.05 -0.01 -0.05 0.12 0.09 -0.01 0.06 0.20 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 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.08 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 945.8542 957.8823 978.2250 Red. masses -- 1.4045 1.4636 2.1225 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1635 1.4323 45.9725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 0.01 0.00 -0.01 2 6 0.02 0.01 -0.06 -0.10 0.03 0.07 -0.01 0.00 0.01 3 6 -0.06 0.05 0.01 0.01 -0.04 0.00 0.00 0.01 0.00 4 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 5 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.03 6 6 -0.06 -0.05 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 7 1 0.41 -0.05 -0.32 -0.26 0.02 0.14 0.05 0.00 -0.05 8 1 -0.24 0.01 0.15 0.40 -0.01 -0.38 0.03 -0.02 -0.04 9 1 -0.25 -0.01 0.16 -0.40 -0.01 0.38 -0.03 -0.02 0.04 10 1 0.13 -0.18 -0.19 0.02 -0.03 -0.03 0.43 0.29 0.14 11 1 0.13 0.18 -0.19 -0.02 -0.03 0.03 -0.43 0.29 -0.14 12 1 0.41 0.05 -0.32 0.26 0.02 -0.14 -0.05 0.00 0.05 13 6 0.03 -0.05 0.05 -0.06 0.01 0.02 0.00 -0.01 -0.01 14 1 -0.01 0.08 0.07 0.13 0.03 0.18 -0.03 -0.02 -0.03 15 1 -0.02 -0.15 0.05 0.03 0.04 -0.18 0.00 -0.02 0.00 16 6 0.03 0.05 0.05 0.06 0.01 -0.02 0.00 0.00 0.01 17 1 -0.01 -0.08 0.08 -0.13 0.03 -0.18 0.03 -0.02 0.03 18 1 -0.02 0.15 0.05 -0.03 0.04 0.18 0.00 -0.02 0.00 19 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.01 20 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.13 -0.01 21 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 23 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.56 0.00 25 26 27 A A A Frequencies -- 986.9239 1001.0055 1008.2500 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2130 10.6464 2.0299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 2 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 3 6 0.00 0.00 0.00 -0.02 -0.07 0.09 0.06 -0.07 -0.01 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.03 0.01 -0.01 0.00 5 6 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 -0.02 0.07 0.09 -0.06 -0.07 0.01 7 1 0.00 0.00 0.01 0.33 -0.11 0.25 -0.28 0.02 0.25 8 1 0.00 0.00 0.00 -0.01 0.13 0.15 0.15 0.20 0.07 9 1 0.00 0.00 0.00 -0.01 -0.12 0.14 -0.15 0.20 -0.07 10 1 0.01 0.01 0.00 0.09 -0.26 -0.24 0.01 0.02 0.02 11 1 0.01 -0.01 0.00 0.09 0.26 -0.24 -0.01 0.01 -0.02 12 1 0.00 0.00 0.01 0.33 0.11 0.25 0.28 0.02 -0.25 13 6 0.00 0.00 0.00 -0.03 0.16 -0.13 0.13 0.01 0.04 14 1 -0.01 0.01 -0.01 -0.04 0.24 -0.05 -0.15 0.12 -0.14 15 1 0.00 0.01 0.00 -0.03 0.13 -0.08 0.01 0.13 0.43 16 6 0.00 0.00 0.00 -0.03 -0.16 -0.13 -0.13 0.01 -0.04 17 1 -0.01 -0.01 -0.01 -0.04 -0.24 -0.05 0.15 0.12 0.14 18 1 0.00 -0.01 0.00 -0.03 -0.13 -0.09 0.00 0.13 -0.43 19 8 -0.03 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 0.03 0.00 0.03 0.00 0.01 0.00 22 1 -0.66 0.00 -0.18 0.06 0.00 0.03 0.00 0.01 0.00 23 1 0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1029.7636 1045.1154 1052.9812 Red. masses -- 1.0700 1.8257 2.1231 Frc consts -- 0.6685 1.1749 1.3870 IR Inten -- 0.3715 41.2137 14.0620 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 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.00 -0.01 0.01 -0.02 0.00 0.03 -0.08 -0.08 0.11 4 6 -0.01 0.00 -0.02 0.00 0.03 0.01 -0.05 0.02 -0.01 5 6 0.01 0.00 0.02 0.00 -0.03 0.01 0.05 0.01 0.01 6 6 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.08 -0.08 -0.11 7 1 0.01 -0.01 0.01 0.16 -0.03 -0.01 0.23 -0.12 -0.05 8 1 0.00 0.02 0.01 -0.02 0.02 0.03 0.08 0.30 0.21 9 1 0.00 0.02 -0.01 -0.02 -0.02 0.03 -0.08 0.30 -0.21 10 1 -0.07 -0.06 -0.05 0.41 0.40 0.22 0.05 -0.01 -0.06 11 1 0.07 -0.06 0.05 0.41 -0.40 0.21 -0.05 -0.01 0.06 12 1 -0.01 -0.01 -0.01 0.16 0.03 -0.01 -0.23 -0.12 0.05 13 6 0.00 0.00 0.01 0.00 0.02 -0.02 -0.04 0.01 0.13 14 1 0.01 0.00 0.02 0.01 0.14 0.06 0.18 0.13 0.33 15 1 0.01 0.02 0.00 -0.02 -0.03 -0.03 0.08 0.25 0.04 16 6 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.04 0.01 -0.13 17 1 -0.01 0.00 -0.02 0.01 -0.14 0.06 -0.18 0.13 -0.32 18 1 -0.01 0.02 0.00 -0.02 0.03 -0.03 -0.08 0.26 -0.04 19 8 -0.02 0.02 0.02 0.06 0.05 0.04 -0.02 -0.02 -0.02 20 8 0.02 0.02 -0.02 0.06 -0.05 0.04 0.02 -0.02 0.02 21 6 0.00 -0.03 0.00 -0.17 0.00 -0.14 0.00 0.04 0.00 22 1 0.00 -0.77 0.00 -0.16 0.00 -0.11 0.00 0.05 0.00 23 1 0.00 0.62 0.00 -0.14 0.00 -0.13 0.00 -0.09 0.00 31 32 33 A A A Frequencies -- 1068.6804 1086.3461 1108.8348 Red. masses -- 4.2521 3.3634 1.4944 Frc consts -- 2.8612 2.3386 1.0825 IR Inten -- 1.8313 30.9419 2.3772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 2 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 3 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 4 6 0.16 0.03 0.21 0.15 -0.04 0.14 -0.03 0.00 -0.01 5 6 -0.16 0.03 -0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 6 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 7 1 0.03 -0.04 -0.04 -0.17 0.00 -0.02 0.22 0.05 0.27 8 1 0.03 0.08 0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 9 1 -0.03 0.08 -0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 10 1 0.48 -0.09 -0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 11 1 -0.48 -0.09 0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 12 1 -0.04 -0.04 0.04 -0.16 0.00 -0.02 0.22 -0.05 0.27 13 6 -0.02 0.00 0.03 0.01 -0.01 0.01 0.05 0.05 0.04 14 1 0.04 0.03 0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 15 1 0.02 0.06 -0.01 0.04 0.16 0.11 0.07 0.35 0.31 16 6 0.02 0.00 -0.03 0.01 0.01 0.01 0.05 -0.05 0.04 17 1 -0.04 0.03 -0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 18 1 -0.02 0.06 0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 19 8 0.14 0.05 0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 20 8 -0.14 0.05 -0.12 -0.07 -0.17 -0.04 0.02 0.02 0.01 21 6 0.00 -0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 23 1 0.00 0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1142.5789 1143.5669 1168.6134 Red. masses -- 1.1135 1.4773 2.0579 Frc consts -- 0.8564 1.1383 1.6558 IR Inten -- 1.0347 15.3026 118.6575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.02 0.01 -0.01 3 6 -0.01 0.00 0.02 0.05 0.06 -0.06 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 5 6 0.00 0.00 0.00 0.05 0.00 0.01 -0.05 0.00 -0.06 6 6 0.01 0.00 -0.02 0.05 -0.06 -0.06 0.01 -0.01 0.02 7 1 0.05 0.00 0.09 0.13 0.07 0.36 -0.03 0.02 -0.02 8 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.12 0.13 0.30 0.08 9 1 0.01 -0.02 0.01 -0.06 0.11 -0.12 0.13 -0.30 0.08 10 1 0.00 -0.02 -0.02 -0.16 -0.06 0.02 -0.44 -0.33 -0.20 11 1 0.00 -0.02 0.02 -0.16 0.06 0.02 -0.44 0.33 -0.20 12 1 -0.05 0.00 -0.09 0.13 -0.07 0.35 -0.03 -0.02 -0.02 13 6 0.07 0.00 -0.01 -0.01 0.04 0.05 -0.01 -0.03 -0.01 14 1 0.01 0.50 0.19 0.11 0.33 0.29 0.01 0.04 0.03 15 1 -0.07 -0.41 -0.13 -0.05 -0.22 -0.13 0.01 0.02 0.02 16 6 -0.06 0.00 0.01 -0.01 -0.04 0.05 -0.01 0.03 -0.01 17 1 -0.01 0.51 -0.19 0.11 -0.33 0.29 0.01 -0.04 0.03 18 1 0.07 -0.41 0.13 -0.05 0.22 -0.13 0.01 -0.02 0.02 19 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.11 0.04 0.09 20 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.11 -0.04 0.09 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.09 22 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 -0.03 23 1 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.03 0.00 0.05 37 38 39 A A A Frequencies -- 1173.5838 1189.6826 1192.1754 Red. masses -- 1.3214 1.0305 1.3217 Frc consts -- 1.0723 0.8593 1.1068 IR Inten -- 54.9918 0.2399 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 4 6 0.03 0.01 0.02 0.00 0.00 0.00 0.05 0.06 0.04 5 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 6 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.04 0.04 0.30 0.01 0.49 -0.01 0.00 -0.02 8 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 9 1 0.24 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 10 1 0.10 0.10 0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 11 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 12 1 0.00 -0.04 0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 13 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.03 0.06 0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 15 1 0.00 0.01 0.02 0.04 0.18 0.06 0.01 0.01 0.00 16 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 18 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 19 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 20 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 0.03 21 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 23 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3506 1271.8247 1282.0605 Red. masses -- 1.0819 1.1163 1.3965 Frc consts -- 0.9200 1.0638 1.3525 IR Inten -- 8.0419 15.4830 2.9266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 4 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 7 1 -0.14 0.00 -0.28 0.02 -0.01 0.04 -0.08 0.01 -0.20 8 1 -0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 0.11 0.04 9 1 -0.02 0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 0.04 10 1 -0.06 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 12 1 -0.14 0.00 -0.28 -0.02 0.00 -0.04 -0.08 -0.01 -0.20 13 6 0.00 0.04 -0.01 -0.02 0.03 -0.06 0.00 0.12 0.01 14 1 0.11 0.32 0.23 0.38 -0.18 0.23 0.23 -0.24 0.07 15 1 0.04 0.37 0.29 -0.24 -0.19 0.41 -0.19 -0.29 0.17 16 6 0.00 -0.04 -0.01 0.02 0.03 0.06 0.00 -0.12 0.01 17 1 0.11 -0.32 0.23 -0.38 -0.18 -0.23 0.23 0.24 0.08 18 1 0.04 -0.37 0.29 0.24 -0.19 -0.41 -0.19 0.29 0.17 19 8 -0.01 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 0.04 0.00 0.03 22 1 0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 -0.38 43 44 45 A A A Frequencies -- 1284.7710 1287.6832 1301.6410 Red. masses -- 1.5376 1.1843 1.5576 Frc consts -- 1.4953 1.1570 1.5548 IR Inten -- 5.1078 36.5208 5.4421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 3 6 0.01 -0.03 0.04 0.00 0.02 -0.02 -0.01 0.01 -0.02 4 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.05 -0.05 5 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.06 -0.05 0.05 6 6 0.01 0.03 0.04 0.00 -0.02 -0.02 0.01 0.01 0.02 7 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 0.05 0.01 0.09 8 1 -0.07 -0.14 -0.05 0.03 0.06 0.02 0.06 0.13 0.05 9 1 -0.07 0.14 -0.05 0.03 -0.06 0.02 -0.06 0.13 -0.05 10 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.11 0.15 0.09 11 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.11 0.15 -0.09 12 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 -0.05 0.01 -0.09 13 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 0.01 0.00 14 1 0.07 0.03 0.08 -0.30 0.18 -0.18 -0.05 -0.02 -0.05 15 1 0.00 0.09 0.16 0.19 0.18 -0.34 0.02 -0.02 -0.09 16 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 0.01 0.00 17 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 0.05 -0.02 0.05 18 1 -0.01 -0.09 0.16 0.19 -0.18 -0.34 -0.02 -0.02 0.09 19 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.05 0.04 -0.03 20 8 0.01 -0.01 0.01 0.01 0.00 0.01 0.05 0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 -0.14 0.00 22 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 0.61 0.00 23 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1305.0251 1346.7363 1384.7471 Red. masses -- 1.3364 1.8657 4.6621 Frc consts -- 1.3410 1.9937 5.2671 IR Inten -- 0.2869 20.1898 28.2916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.01 0.03 0.00 -0.07 0.16 -0.06 2 6 0.03 0.06 0.02 0.01 0.03 0.00 -0.07 -0.16 -0.06 3 6 0.04 -0.02 0.07 0.03 -0.05 0.07 0.01 0.08 0.15 4 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.10 0.30 -0.02 5 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.10 -0.30 -0.02 6 6 -0.04 -0.02 -0.07 -0.03 -0.05 -0.07 0.01 -0.08 0.15 7 1 -0.21 -0.01 -0.33 -0.02 -0.03 0.01 0.19 0.02 -0.08 8 1 -0.20 -0.41 -0.15 -0.10 -0.20 -0.07 0.02 -0.06 -0.07 9 1 0.19 -0.41 0.14 0.10 -0.20 0.07 0.02 0.06 -0.07 10 1 0.04 0.04 0.02 0.01 0.00 -0.01 -0.38 0.11 -0.02 11 1 -0.04 0.04 -0.02 -0.01 0.00 0.01 -0.38 -0.11 -0.02 12 1 0.21 -0.01 0.33 0.02 -0.03 -0.01 0.19 -0.02 -0.08 13 6 0.01 -0.04 0.00 0.04 0.11 0.13 0.01 0.03 -0.03 14 1 0.03 0.16 0.10 -0.01 -0.39 -0.19 -0.09 -0.22 -0.21 15 1 0.03 0.16 0.13 -0.09 -0.42 -0.17 -0.01 -0.13 -0.12 16 6 -0.01 -0.04 0.00 -0.04 0.11 -0.13 0.01 -0.03 -0.03 17 1 -0.03 0.16 -0.10 0.01 -0.39 0.19 -0.09 0.22 -0.21 18 1 -0.03 0.16 -0.13 0.09 -0.42 0.17 -0.01 0.13 -0.12 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 20 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 0.02 22 1 0.00 0.15 0.00 0.00 0.00 0.00 0.03 0.00 0.02 23 1 0.00 0.16 0.00 0.00 0.01 0.00 0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1443.8282 1549.3441 1598.2941 Red. masses -- 3.5462 8.6811 7.9380 Frc consts -- 4.3556 12.2778 11.9475 IR Inten -- 2.2857 20.7770 6.8982 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 -0.26 0.19 -0.23 2 6 0.07 -0.23 0.07 -0.14 -0.35 -0.12 0.26 0.19 0.23 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 -0.24 -0.15 -0.28 4 6 0.00 0.03 0.00 0.01 -0.37 -0.02 -0.01 0.01 0.01 5 6 0.00 -0.03 0.00 0.01 0.37 -0.02 0.01 0.01 -0.01 6 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 0.24 -0.15 0.28 7 1 0.27 -0.06 0.35 0.07 0.09 0.09 0.03 -0.15 0.10 8 1 0.23 0.19 0.20 0.02 -0.04 -0.06 -0.06 -0.32 0.00 9 1 0.23 -0.19 0.20 0.02 0.04 -0.06 0.06 -0.32 0.00 10 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 -0.01 -0.02 11 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 -0.01 0.02 12 1 0.27 0.06 0.35 0.07 -0.09 0.09 -0.03 -0.15 -0.10 13 6 0.02 -0.01 0.04 0.00 0.02 -0.02 -0.02 0.01 -0.05 14 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 -0.04 -0.05 -0.06 15 1 0.01 0.13 0.15 0.01 -0.10 -0.11 0.02 -0.10 -0.16 16 6 0.02 0.01 0.04 0.00 -0.02 -0.02 0.02 0.01 0.05 17 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 0.04 -0.05 0.05 18 1 0.01 -0.13 0.15 0.01 0.10 -0.11 -0.02 -0.10 0.16 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0626 2657.0479 2673.2253 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1844 25.9116 76.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 14 1 0.31 0.18 -0.36 -0.01 0.00 0.01 -0.30 -0.18 0.36 15 1 0.43 -0.18 0.16 -0.02 0.01 -0.01 -0.43 0.18 -0.16 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 17 1 -0.31 0.17 0.36 -0.01 0.00 0.01 -0.30 0.18 0.36 18 1 -0.43 -0.18 -0.16 -0.02 -0.01 -0.01 -0.43 -0.18 -0.16 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 0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.64 0.00 -0.17 -0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1546 2732.6527 2733.9129 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3705 9.0648 43.2535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.02 0.13 -0.01 0.02 0.12 -0.01 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 9 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 10 1 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 -0.02 0.13 0.01 0.02 -0.12 -0.01 13 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.01 -0.02 0.03 14 1 0.02 0.01 -0.02 -0.32 -0.16 0.33 0.32 0.15 -0.33 15 1 0.01 0.00 0.00 0.45 -0.17 0.14 -0.44 0.16 -0.13 16 6 0.00 0.00 0.00 0.01 0.03 0.03 0.01 0.02 0.03 17 1 0.02 -0.01 -0.02 0.31 -0.15 -0.33 0.32 -0.16 -0.34 18 1 0.01 0.00 0.00 -0.44 -0.16 -0.13 -0.45 -0.17 -0.13 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 0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.70 0.00 0.23 0.00 0.00 0.00 0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3327 2741.4591 2747.5249 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7795 IR Inten -- 32.1673 38.6611 176.3232 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 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.01 0.02 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 5 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 6 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 7 1 0.10 0.62 -0.05 0.10 0.64 -0.06 -0.04 -0.23 0.02 8 1 0.08 -0.07 0.09 0.07 -0.06 0.08 -0.04 0.03 -0.04 9 1 -0.08 -0.07 -0.09 0.07 0.07 0.09 0.04 0.03 0.04 10 1 0.06 -0.16 0.17 0.05 -0.12 0.13 0.18 -0.44 0.47 11 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 -0.17 -0.43 -0.46 12 1 -0.10 0.62 0.05 0.10 -0.65 -0.06 0.04 -0.23 -0.02 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 -0.01 0.00 0.01 15 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.06 0.03 0.06 -0.05 0.02 0.05 0.01 0.00 -0.01 18 1 0.09 0.03 0.03 0.09 0.03 0.03 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6303 2759.1064 2770.1340 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.5613 75.1982 144.5081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 2 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 8 1 -0.10 0.09 -0.12 0.38 -0.35 0.46 0.37 -0.34 0.44 9 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 10 1 0.17 -0.43 0.46 0.00 -0.01 0.01 0.04 -0.09 0.10 11 1 0.17 0.44 0.47 0.00 -0.01 -0.01 0.04 0.09 0.10 12 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 15 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 18 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 949.834091643.993731763.89814 X 0.99984 0.00000 0.01798 Y 0.00001 1.00000 -0.00028 Z -0.01798 0.00028 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90006 1.09778 1.02316 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.5 (Joules/Mol) 112.13443 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.90 239.53 299.03 308.61 (Kelvin) 326.31 371.85 514.83 651.10 745.08 803.11 822.75 1001.85 1108.61 1110.81 1140.17 1193.39 1235.75 1238.30 1342.83 1360.87 1378.18 1407.45 1419.96 1440.22 1450.65 1481.60 1503.69 1515.00 1537.59 1563.01 1595.36 1643.91 1645.34 1681.37 1688.52 1711.69 1715.27 1728.47 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.34 2077.34 2229.16 2299.59 3814.28 3822.89 3846.17 3880.60 3931.67 3933.49 3938.41 3944.34 3953.07 3960.42 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407411D-66 -66.389968 -152.868550 Total V=0 0.638326D+16 15.805043 36.392456 Vib (Bot) 0.930242D-80 -80.031404 -184.279118 Vib (Bot) 1 0.226566D+01 0.355196 0.817868 Vib (Bot) 2 0.183076D+01 0.262632 0.604733 Vib (Bot) 3 0.121188D+01 0.083459 0.192171 Vib (Bot) 4 0.956451D+00 -0.019337 -0.044526 Vib (Bot) 5 0.924274D+00 -0.034199 -0.078747 Vib (Bot) 6 0.869634D+00 -0.060663 -0.139683 Vib (Bot) 7 0.752103D+00 -0.123723 -0.284882 Vib (Bot) 8 0.512971D+00 -0.289907 -0.667536 Vib (Bot) 9 0.378163D+00 -0.422321 -0.972431 Vib (Bot) 10 0.312305D+00 -0.505421 -1.163776 Vib (Bot) 11 0.278928D+00 -0.554508 -1.276802 Vib (Bot) 12 0.268651D+00 -0.570812 -1.314343 Vib (V=0) 0.145749D+03 2.163606 4.981888 Vib (V=0) 1 0.282018D+01 0.450277 1.036801 Vib (V=0) 2 0.239781D+01 0.379815 0.874557 Vib (V=0) 3 0.181097D+01 0.257912 0.593864 Vib (V=0) 4 0.157926D+01 0.198453 0.456955 Vib (V=0) 5 0.155085D+01 0.190569 0.438802 Vib (V=0) 6 0.150313D+01 0.176996 0.407548 Vib (V=0) 7 0.140314D+01 0.147101 0.338712 Vib (V=0) 8 0.121634D+01 0.085054 0.195844 Vib (V=0) 9 0.112690D+01 0.051886 0.119473 Vib (V=0) 10 0.108952D+01 0.037235 0.085738 Vib (V=0) 11 0.107254D+01 0.030413 0.070029 Vib (V=0) 12 0.106760D+01 0.028410 0.065416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594097D+06 5.773857 13.294797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008993 0.000004931 0.000001665 2 6 -0.000007111 -0.000011814 0.000006615 3 6 0.000007127 0.000004164 -0.000008194 4 6 0.000002166 0.000025273 0.000004458 5 6 -0.000000636 -0.000012141 -0.000007997 6 6 -0.000004746 -0.000001784 0.000001057 7 1 0.000005524 -0.000005440 0.000004163 8 1 0.000001064 -0.000000547 0.000001795 9 1 -0.000000355 0.000000375 0.000000110 10 1 0.000003039 -0.000000543 -0.000000975 11 1 -0.000009286 -0.000001307 -0.000007830 12 1 0.000002250 -0.000000287 0.000000222 13 6 0.000007012 -0.000001391 0.000005874 14 1 -0.000000843 -0.000000042 0.000001253 15 1 -0.000000170 -0.000000587 -0.000001390 16 6 -0.000000147 -0.000002361 -0.000000648 17 1 -0.000000727 -0.000001441 -0.000000330 18 1 -0.000000886 0.000000894 -0.000000418 19 8 0.000002500 0.000002076 0.000001013 20 8 0.000003084 0.000000190 -0.000001210 21 6 0.000000324 0.000001867 0.000000704 22 1 -0.000000047 -0.000000155 -0.000000042 23 1 -0.000000142 0.000000069 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025273 RMS 0.000005041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014577 RMS 0.000002519 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08756 0.00102 0.00261 0.00424 0.00434 Eigenvalues --- 0.00723 0.00911 0.01043 0.01274 0.01339 Eigenvalues --- 0.01621 0.01932 0.01949 0.02065 0.02651 Eigenvalues --- 0.02736 0.02744 0.03008 0.03211 0.03525 Eigenvalues --- 0.04449 0.05008 0.05193 0.05427 0.05686 Eigenvalues --- 0.06151 0.06298 0.06628 0.06838 0.07212 Eigenvalues --- 0.07435 0.08549 0.08949 0.09011 0.10236 Eigenvalues --- 0.10252 0.10412 0.11457 0.13866 0.19737 Eigenvalues --- 0.21974 0.23075 0.23633 0.23941 0.24285 Eigenvalues --- 0.25062 0.25115 0.25161 0.25494 0.26572 Eigenvalues --- 0.26881 0.27570 0.28409 0.30891 0.31738 Eigenvalues --- 0.32666 0.33745 0.34364 0.37174 0.42071 Eigenvalues --- 0.48766 0.49869 0.58137 Eigenvectors required to have negative eigenvalues: R13 R6 D46 D40 D44 1 -0.52861 -0.47026 0.19280 0.19216 -0.17471 D62 D42 R10 R16 R1 1 -0.17138 -0.16989 0.16045 -0.16008 -0.15235 Angle between quadratic step and forces= 74.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031539 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65756 0.00000 0.00000 0.00001 0.00001 2.65757 R2 2.62790 -0.00001 0.00000 0.00007 0.00007 2.62797 R3 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R4 2.62808 -0.00001 0.00000 -0.00010 -0.00010 2.62797 R5 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R6 4.05097 0.00000 0.00000 0.00152 0.00152 4.05249 R7 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05901 R8 4.46231 0.00000 0.00000 0.00025 0.00025 4.46256 R9 2.84869 0.00000 0.00000 -0.00006 -0.00006 2.84863 R10 2.64727 -0.00001 0.00000 -0.00002 -0.00002 2.64724 R11 2.02852 0.00000 0.00000 -0.00004 -0.00004 2.02848 R12 2.66914 0.00000 0.00000 -0.00012 -0.00012 2.66901 R13 4.05401 0.00000 0.00000 -0.00152 -0.00152 4.05249 R14 2.02842 0.00000 0.00000 0.00006 0.00006 2.02848 R15 2.66888 0.00000 0.00000 0.00013 0.00013 2.66901 R16 4.46242 0.00001 0.00000 0.00014 0.00014 4.46256 R17 2.05898 0.00000 0.00000 0.00003 0.00003 2.05901 R18 2.84857 0.00000 0.00000 0.00007 0.00007 2.84863 R19 4.55857 0.00000 0.00000 0.00067 0.00067 4.55924 R20 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09784 R21 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R22 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.09492 0.00000 0.00000 0.00002 0.00002 2.09494 R25 2.74463 0.00000 0.00000 -0.00005 -0.00005 2.74458 R26 2.74453 0.00000 0.00000 0.00005 0.00005 2.74458 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R28 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05853 0.00000 0.00000 -0.00004 -0.00004 2.05849 A2 2.09696 0.00000 0.00000 0.00003 0.00003 2.09698 A3 2.11454 0.00000 0.00000 0.00001 0.00001 2.11454 A4 2.05845 0.00000 0.00000 0.00005 0.00005 2.05849 A5 2.09701 0.00000 0.00000 -0.00003 -0.00003 2.09698 A6 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A7 1.66932 0.00000 0.00000 -0.00030 -0.00030 1.66902 A8 2.10634 0.00000 0.00000 0.00002 0.00002 2.10636 A9 1.54348 0.00000 0.00000 -0.00017 -0.00017 1.54331 A10 2.09750 0.00000 0.00000 0.00015 0.00015 2.09765 A11 1.71063 0.00000 0.00000 0.00027 0.00027 1.71090 A12 1.69754 0.00000 0.00000 -0.00043 -0.00043 1.69711 A13 2.00366 0.00000 0.00000 0.00002 0.00002 2.00368 A14 2.14620 0.00000 0.00000 -0.00050 -0.00050 2.14570 A15 1.88096 0.00001 0.00000 -0.00007 -0.00007 1.88089 A16 1.79132 0.00000 0.00000 -0.00006 -0.00006 1.79125 A17 2.30097 0.00000 0.00000 0.00020 0.00020 2.30118 A18 1.90590 0.00000 0.00000 0.00008 0.00008 1.90598 A19 1.94082 0.00000 0.00000 0.00014 0.00013 1.94096 A20 1.88081 0.00000 0.00000 0.00008 0.00008 1.88089 A21 2.30144 0.00000 0.00000 -0.00027 -0.00027 2.30118 A22 1.90605 0.00000 0.00000 -0.00007 -0.00007 1.90598 A23 1.79132 0.00000 0.00000 -0.00007 -0.00007 1.79125 A24 1.94110 0.00000 0.00000 -0.00015 -0.00015 1.94096 A25 1.66880 0.00000 0.00000 0.00021 0.00021 1.66902 A26 1.54320 0.00000 0.00000 0.00010 0.00010 1.54331 A27 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A28 2.09780 0.00000 0.00000 -0.00015 -0.00015 2.09765 A29 1.71100 0.00000 0.00000 -0.00010 -0.00010 1.71090 A30 1.69662 0.00000 0.00000 0.00048 0.00048 1.69711 A31 1.38657 0.00000 0.00000 -0.00005 -0.00005 1.38652 A32 2.14517 0.00000 0.00000 0.00053 0.00053 2.14570 A33 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A34 1.46677 0.00000 0.00000 0.00064 0.00064 1.46742 A35 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A36 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A37 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A38 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A39 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A40 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A41 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A42 1.88372 0.00000 0.00000 0.00003 0.00003 1.88375 A43 1.91822 0.00000 0.00000 -0.00002 -0.00002 1.91820 A44 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A45 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93016 A46 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A47 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A48 1.87453 0.00000 0.00000 -0.00001 -0.00001 1.87452 A49 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A50 1.89785 0.00000 0.00000 0.00003 0.00003 1.89787 A51 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A52 1.89790 0.00000 0.00000 -0.00003 -0.00003 1.89787 A53 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A54 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 D1 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D2 2.97004 0.00000 0.00000 -0.00007 -0.00007 2.96997 D3 -2.96985 0.00000 0.00000 -0.00013 -0.00013 -2.96997 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -1.15957 0.00000 0.00000 -0.00040 -0.00040 -1.15998 D6 -1.61462 0.00000 0.00000 -0.00039 -0.00039 -1.61501 D7 -2.95387 0.00000 0.00000 -0.00041 -0.00041 -2.95427 D8 0.61576 0.00000 0.00000 0.00026 0.00026 0.61602 D9 1.80861 0.00000 0.00000 -0.00043 -0.00043 1.80818 D10 1.35357 0.00000 0.00000 -0.00041 -0.00041 1.35315 D11 0.01432 0.00000 0.00000 -0.00043 -0.00043 0.01389 D12 -2.69924 0.00000 0.00000 0.00024 0.00024 -2.69900 D13 1.16034 0.00000 0.00000 -0.00036 -0.00036 1.15998 D14 2.95451 0.00000 0.00000 -0.00023 -0.00023 2.95427 D15 1.61539 0.00000 0.00000 -0.00039 -0.00039 1.61501 D16 -0.61631 0.00000 0.00000 0.00029 0.00029 -0.61602 D17 -1.80773 0.00000 0.00000 -0.00045 -0.00045 -1.80818 D18 -0.01357 0.00000 0.00000 -0.00032 -0.00032 -0.01389 D19 -1.35268 0.00000 0.00000 -0.00047 -0.00047 -1.35315 D20 2.69880 0.00000 0.00000 0.00021 0.00021 2.69900 D21 -1.01711 0.00000 0.00000 0.00022 0.00022 -1.01688 D22 -3.02771 0.00000 0.00000 0.00019 0.00019 -3.02752 D23 3.13460 0.00000 0.00000 0.00022 0.00022 3.13482 D24 1.12400 0.00000 0.00000 0.00018 0.00018 1.12418 D25 1.10266 0.00000 0.00000 0.00023 0.00023 1.10290 D26 -0.90794 0.00000 0.00000 0.00020 0.00020 -0.90774 D27 0.58745 0.00000 0.00000 -0.00061 -0.00061 0.58683 D28 -1.52771 0.00000 0.00000 -0.00066 -0.00066 -1.52837 D29 2.75026 0.00000 0.00000 -0.00065 -0.00065 2.74961 D30 -1.17329 0.00000 0.00000 -0.00003 -0.00003 -1.17332 D31 2.99474 0.00000 0.00000 -0.00008 -0.00008 2.99466 D32 0.98952 0.00000 0.00000 -0.00007 -0.00007 0.98945 D33 -2.95942 0.00000 0.00000 -0.00012 -0.00012 -2.95954 D34 1.20861 0.00000 0.00000 -0.00017 -0.00017 1.20844 D35 -0.79660 0.00000 0.00000 -0.00016 -0.00016 -0.79676 D36 -1.32975 0.00000 0.00000 -0.00007 -0.00007 -1.32982 D37 2.83828 0.00000 0.00000 -0.00012 -0.00012 2.83816 D38 0.83307 0.00000 0.00000 -0.00011 -0.00011 0.83296 D39 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D40 1.80569 0.00000 0.00000 0.00084 0.00084 1.80654 D41 -1.93331 0.00000 0.00000 -0.00016 -0.00016 -1.93347 D42 -1.80711 0.00000 0.00000 0.00057 0.00057 -1.80654 D43 -0.00165 0.00000 0.00000 0.00165 0.00165 0.00000 D44 2.54253 0.00000 0.00000 0.00065 0.00065 2.54318 D45 1.93378 0.00000 0.00000 -0.00031 -0.00031 1.93347 D46 -2.54395 0.00000 0.00000 0.00078 0.00078 -2.54317 D47 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D48 2.29113 0.00000 0.00000 -0.00073 -0.00073 2.29040 D49 -0.33430 0.00000 0.00000 0.00015 0.00015 -0.33415 D50 -1.45862 0.00000 0.00000 0.00014 0.00014 -1.45848 D51 1.95609 0.00000 0.00000 0.00013 0.00013 1.95621 D52 -0.03637 0.00000 0.00000 0.00020 0.00020 -0.03617 D53 -2.71034 0.00000 0.00000 -0.00051 -0.00051 -2.71085 D54 1.01664 0.00000 0.00000 0.00025 0.00025 1.01688 D55 -3.13504 0.00000 0.00000 0.00023 0.00023 -3.13482 D56 -1.10317 0.00000 0.00000 0.00027 0.00027 -1.10290 D57 3.02736 0.00000 0.00000 0.00017 0.00017 3.02752 D58 -1.12432 0.00000 0.00000 0.00015 0.00015 -1.12418 D59 0.90755 0.00000 0.00000 0.00019 0.00019 0.90774 D60 0.03600 0.00000 0.00000 0.00017 0.00017 0.03617 D61 -1.95636 0.00000 0.00000 0.00014 0.00014 -1.95621 D62 2.71152 0.00000 0.00000 -0.00067 -0.00067 2.71085 D63 1.52895 0.00000 0.00000 -0.00057 -0.00057 1.52837 D64 -2.74904 0.00000 0.00000 -0.00057 -0.00057 -2.74961 D65 -0.58625 0.00000 0.00000 -0.00059 -0.00059 -0.58683 D66 -2.99460 0.00000 0.00000 -0.00006 -0.00006 -2.99466 D67 -0.98940 0.00000 0.00000 -0.00006 -0.00006 -0.98945 D68 1.17340 0.00000 0.00000 -0.00007 -0.00007 1.17332 D69 -2.83805 0.00000 0.00000 -0.00011 -0.00011 -2.83816 D70 -0.83285 0.00000 0.00000 -0.00011 -0.00011 -0.83296 D71 1.32994 0.00000 0.00000 -0.00013 -0.00013 1.32982 D72 -1.20850 0.00000 0.00000 0.00006 0.00006 -1.20844 D73 0.79670 0.00000 0.00000 0.00006 0.00006 0.79676 D74 2.95949 0.00000 0.00000 0.00005 0.00005 2.95954 D75 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D76 2.09813 0.00000 0.00000 0.00079 0.00079 2.09891 D77 -2.15694 0.00000 0.00000 0.00077 0.00077 -2.15617 D78 -2.09965 0.00000 0.00000 0.00073 0.00073 -2.09891 D79 -0.00079 0.00000 0.00000 0.00079 0.00079 0.00000 D80 2.02733 0.00000 0.00000 0.00078 0.00078 2.02810 D81 2.15545 0.00000 0.00000 0.00072 0.00072 2.15617 D82 -2.02887 0.00000 0.00000 0.00077 0.00077 -2.02810 D83 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D84 -0.05718 0.00000 0.00000 -0.00005 -0.00005 -0.05722 D85 1.98686 0.00000 0.00000 -0.00006 -0.00006 1.98680 D86 -2.08563 0.00000 0.00000 -0.00003 -0.00003 -2.08566 D87 0.05731 0.00000 0.00000 -0.00009 -0.00009 0.05722 D88 -1.98669 0.00000 0.00000 -0.00011 -0.00011 -1.98680 D89 2.08574 0.00000 0.00000 -0.00008 -0.00008 2.08566 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-2.174658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3906 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0853 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1437 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,10) 2.3614 -DE/DX = 0.0 ! ! R9 R(3,16) 1.5075 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R12 R(4,20) 1.4124 -DE/DX = 0.0 ! ! R13 R(5,6) 2.1453 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R15 R(5,19) 1.4123 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3614 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0896 -DE/DX = 0.0 ! ! R18 R(6,13) 1.5074 -DE/DX = 0.0 ! ! R19 R(7,10) 2.4123 -DE/DX = 0.0 ! ! R20 R(13,14) 1.1101 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1086 -DE/DX = 0.0 ! ! R22 R(13,16) 1.541 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1101 -DE/DX = 0.0 ! ! R24 R(16,18) 1.1086 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4523 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9451 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.1468 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.154 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9403 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1499 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.1547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 95.6448 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.6845 -DE/DX = 0.0 ! ! A9 A(2,3,10) 88.4349 -DE/DX = 0.0 ! ! A10 A(2,3,16) 120.1777 -DE/DX = 0.0 ! ! A11 A(4,3,7) 98.0122 -DE/DX = 0.0 ! ! A12 A(4,3,16) 97.2618 -DE/DX = 0.0 ! ! A13 A(7,3,16) 114.8013 -DE/DX = 0.0 ! ! A14 A(10,3,16) 122.9684 -DE/DX = 0.0 ! ! A15 A(3,4,5) 107.771 -DE/DX = 0.0 ! ! A16 A(3,4,20) 102.6349 -DE/DX = 0.0 ! ! A17 A(5,4,10) 131.8361 -DE/DX = 0.0 ! ! A18 A(5,4,20) 109.2001 -DE/DX = 0.0 ! ! A19 A(10,4,20) 111.201 -DE/DX = 0.0 ! ! A20 A(4,5,6) 107.7627 -DE/DX = 0.0 ! ! A21 A(4,5,11) 131.8629 -DE/DX = 0.0 ! ! A22 A(4,5,19) 109.2089 -DE/DX = 0.0 ! ! A23 A(6,5,19) 102.6352 -DE/DX = 0.0 ! ! A24 A(11,5,19) 111.2171 -DE/DX = 0.0 ! ! A25 A(1,6,5) 95.6155 -DE/DX = 0.0 ! ! A26 A(1,6,11) 88.419 -DE/DX = 0.0 ! ! A27 A(1,6,12) 120.6882 -DE/DX = 0.0 ! ! A28 A(1,6,13) 120.1954 -DE/DX = 0.0 ! ! A29 A(5,6,12) 98.0332 -DE/DX = 0.0 ! ! A30 A(5,6,13) 97.2094 -DE/DX = 0.0 ! ! A31 A(11,6,12) 79.4445 -DE/DX = 0.0 ! ! A32 A(11,6,13) 122.9094 -DE/DX = 0.0 ! ! A33 A(12,6,13) 114.805 -DE/DX = 0.0 ! ! A34 A(4,10,7) 84.04 -DE/DX = 0.0 ! ! A35 A(6,13,14) 107.9318 -DE/DX = 0.0 ! ! A36 A(6,13,15) 109.9052 -DE/DX = 0.0 ! ! A37 A(6,13,16) 112.807 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.7641 -DE/DX = 0.0 ! ! A39 A(14,13,16) 109.565 -DE/DX = 0.0 ! ! A40 A(15,13,16) 110.5905 -DE/DX = 0.0 ! ! A41 A(3,16,13) 112.8076 -DE/DX = 0.0 ! ! A42 A(3,16,17) 107.9293 -DE/DX = 0.0 ! ! A43 A(3,16,18) 109.9058 -DE/DX = 0.0 ! ! A44 A(13,16,17) 109.5643 -DE/DX = 0.0 ! ! A45 A(13,16,18) 110.5907 -DE/DX = 0.0 ! ! A46 A(17,16,18) 105.7657 -DE/DX = 0.0 ! ! A47 A(5,19,21) 107.4023 -DE/DX = 0.0 ! ! A48 A(4,20,21) 107.4026 -DE/DX = 0.0 ! ! A49 A(19,21,20) 106.6728 -DE/DX = 0.0 ! ! A50 A(19,21,22) 108.7387 -DE/DX = 0.0 ! ! A51 A(19,21,23) 108.2045 -DE/DX = 0.0 ! ! A52 A(20,21,22) 108.7417 -DE/DX = 0.0 ! ! A53 A(20,21,23) 108.207 -DE/DX = 0.0 ! ! A54 A(22,21,23) 115.8998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0087 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.1707 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -170.1597 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -66.4387 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) -92.5106 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -169.2441 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 35.2803 -DE/DX = 0.0 ! ! D9 D(9,1,6,5) 103.6257 -DE/DX = 0.0 ! ! D10 D(9,1,6,11) 77.5537 -DE/DX = 0.0 ! ! D11 D(9,1,6,12) 0.8202 -DE/DX = 0.0 ! ! D12 D(9,1,6,13) -154.6553 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 66.4827 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 169.2807 -DE/DX = 0.0 ! ! D15 D(1,2,3,10) 92.5553 -DE/DX = 0.0 ! ! D16 D(1,2,3,16) -35.3122 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -103.5755 -DE/DX = 0.0 ! ! D18 D(8,2,3,7) -0.7774 -DE/DX = 0.0 ! ! D19 D(8,2,3,10) -77.5029 -DE/DX = 0.0 ! ! D20 D(8,2,3,16) 154.6296 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -58.2758 -DE/DX = 0.0 ! ! D22 D(2,3,4,20) -173.4749 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 179.5994 -DE/DX = 0.0 ! ! D24 D(7,3,4,20) 64.4004 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 63.178 -DE/DX = 0.0 ! ! D26 D(16,3,4,20) -52.0211 -DE/DX = 0.0 ! ! D27 D(2,3,16,13) 33.6581 -DE/DX = 0.0 ! ! D28 D(2,3,16,17) -87.5314 -DE/DX = 0.0 ! ! D29 D(2,3,16,18) 157.5783 -DE/DX = 0.0 ! ! D30 D(4,3,16,13) -67.2246 -DE/DX = 0.0 ! ! D31 D(4,3,16,17) 171.5859 -DE/DX = 0.0 ! ! D32 D(4,3,16,18) 56.6956 -DE/DX = 0.0 ! ! D33 D(7,3,16,13) -169.562 -DE/DX = 0.0 ! ! D34 D(7,3,16,17) 69.2484 -DE/DX = 0.0 ! ! D35 D(7,3,16,18) -45.6419 -DE/DX = 0.0 ! ! D36 D(10,3,16,13) -76.1889 -DE/DX = 0.0 ! ! D37 D(10,3,16,17) 162.6215 -DE/DX = 0.0 ! ! D38 D(10,3,16,18) 47.7312 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 0.0137 -DE/DX = 0.0 ! ! D40 D(3,4,5,11) 103.4587 -DE/DX = 0.0 ! ! D41 D(3,4,5,19) -110.7703 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -103.5398 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) -0.0948 -DE/DX = 0.0 ! ! D44 D(10,4,5,19) 145.6762 -DE/DX = 0.0 ! ! D45 D(20,4,5,6) 110.7974 -DE/DX = 0.0 ! ! D46 D(20,4,5,11) -145.7576 -DE/DX = 0.0 ! ! D47 D(20,4,5,19) 0.0133 -DE/DX = 0.0 ! ! D48 D(5,4,10,7) 131.2721 -DE/DX = 0.0 ! ! D49 D(7,4,10,3) -19.1539 -DE/DX = 0.0 ! ! D50 D(20,4,10,7) -83.5728 -DE/DX = 0.0 ! ! D51 D(3,4,20,21) 112.0754 -DE/DX = 0.0 ! ! D52 D(5,4,20,21) -2.0838 -DE/DX = 0.0 ! ! D53 D(10,4,20,21) -155.291 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) 58.249 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) -179.6248 -DE/DX = 0.0 ! ! D56 D(4,5,6,13) -63.2067 -DE/DX = 0.0 ! ! D57 D(19,5,6,1) 173.4548 -DE/DX = 0.0 ! ! D58 D(19,5,6,12) -64.419 -DE/DX = 0.0 ! ! D59 D(19,5,6,13) 51.999 -DE/DX = 0.0 ! ! D60 D(4,5,19,21) 2.0626 -DE/DX = 0.0 ! ! D61 D(6,5,19,21) -112.091 -DE/DX = 0.0 ! ! D62 D(11,5,19,21) 155.3586 -DE/DX = 0.0 ! ! D63 D(1,6,13,14) 87.6023 -DE/DX = 0.0 ! ! D64 D(1,6,13,15) -157.5084 -DE/DX = 0.0 ! ! D65 D(1,6,13,16) -33.5894 -DE/DX = 0.0 ! ! D66 D(5,6,13,14) -171.5777 -DE/DX = 0.0 ! ! D67 D(5,6,13,15) -56.6884 -DE/DX = 0.0 ! ! D68 D(5,6,13,16) 67.2306 -DE/DX = 0.0 ! ! D69 D(11,6,13,14) -162.6083 -DE/DX = 0.0 ! ! D70 D(11,6,13,15) -47.7189 -DE/DX = 0.0 ! ! D71 D(11,6,13,16) 76.2 -DE/DX = 0.0 ! ! D72 D(12,6,13,14) -69.242 -DE/DX = 0.0 ! ! D73 D(12,6,13,15) 45.6474 -DE/DX = 0.0 ! ! D74 D(12,6,13,16) 169.5663 -DE/DX = 0.0 ! ! D75 D(6,13,16,3) -0.0419 -DE/DX = 0.0 ! ! D76 D(6,13,16,17) 120.2138 -DE/DX = 0.0 ! ! D77 D(6,13,16,18) -123.5837 -DE/DX = 0.0 ! ! D78 D(14,13,16,3) -120.3009 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) -0.0452 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.1573 -DE/DX = 0.0 ! ! D81 D(15,13,16,3) 123.4984 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.2458 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) -0.0434 -DE/DX = 0.0 ! ! D84 D(5,19,21,20) -3.2759 -DE/DX = 0.0 ! ! D85 D(5,19,21,22) 113.8389 -DE/DX = 0.0 ! ! D86 D(5,19,21,23) -119.4975 -DE/DX = 0.0 ! ! D87 D(4,20,21,19) 3.2839 -DE/DX = 0.0 ! ! D88 D(4,20,21,22) -113.829 -DE/DX = 0.0 ! ! 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308,-0.00000019,0.00000121,-0.00000032,-0.00000187,-0.00000070,0.00000 005,0.00000016,0.00000004,0.00000014,-0.00000007,-0.00000010|||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 13:43:38 2017.