Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_ finalfinal_transitionstatePM6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65912 0.68061 1.47568 C -0.93269 1.34365 0.20785 C -0.92418 -1.34229 0.21015 C -0.65535 -0.67455 1.47733 H -0.4035 1.28163 2.34083 H -0.3971 -1.27228 2.34387 C 0.61437 0.73511 -0.92192 H 0.46151 1.3378 -1.80551 C 0.61385 -0.73899 -0.91701 H 0.46545 -1.34503 -1.79965 H -0.80343 -2.42257 0.1708 H -0.8128 2.42341 0.16234 C -2.08174 -0.77611 -0.5881 H -2.06091 -1.16033 -1.62448 H -3.03157 -1.14665 -0.15141 C -2.08525 0.76944 -0.59091 H -2.06357 1.15 -1.62866 H -3.03798 1.13724 -0.15809 O 1.78244 1.15988 -0.24835 O 1.78402 -1.15853 -0.24169 C 2.37543 0.00269 0.39052 H 2.11393 0.00588 1.45716 H 3.44627 0.00274 0.15152 Add virtual bond connecting atoms C7 and C2 Dist= 3.80D+00. Add virtual bond connecting atoms C9 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4567 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.084 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.01 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5153 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4574 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5158 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4741 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4137 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4147 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1055 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1091 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5456 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1055 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1092 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4488 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4484 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.1783 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1148 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.5607 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 101.9377 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 117.8872 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 115.4143 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 101.0843 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 100.0448 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9823 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.1203 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 117.7768 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 115.3172 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 101.1759 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 100.2415 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8925 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.1687 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.5791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1052 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 100.4799 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4942 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.092 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 124.0896 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 109.813 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 107.4081 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.6858 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 100.6902 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.1175 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 123.918 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 107.3283 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 109.6996 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.4559 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.7747 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.0987 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6122 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.2362 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.4416 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.1019 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.4539 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.7829 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.2359 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.4407 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.6035 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.9573 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.9597 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.3058 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.1782 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.6612 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.2105 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.6661 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3565 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -62.7365 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -172.2606 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 44.5906 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 113.0248 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 3.5008 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -139.648 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0536 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 175.5971 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -175.5022 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0413 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -172.89 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.1189 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -58.5518 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -50.9805 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.0284 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.3576 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 68.2334 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.7576 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.4284 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -42.3309 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -165.6911 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 78.8369 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 66.1348 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -57.2254 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -172.6974 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 173.8042 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 50.444 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -65.028 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 62.9136 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -112.8374 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 172.6184 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -3.1326 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -44.7102 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 139.5388 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.1295 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 172.8579 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 58.5508 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.0198 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 50.9675 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.3395 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.7692 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -68.2435 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.4494 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 165.9048 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -78.6163 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 42.545 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 57.1507 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 172.6296 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -66.2091 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -50.7062 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 64.7727 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -174.066 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0069 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 116.6752 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -113.8807 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -116.3406 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.3416 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 129.7857 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 113.7837 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -129.5341 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.09 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 104.1569 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -148.0757 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -10.5728 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -104.2038 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 10.7204 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 147.824 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.1422 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 123.3404 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.9303 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -123.6254 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.1428 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.5865 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.6341 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.8832 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.154 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 17.0707 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -100.6213 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 132.2193 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -17.1287 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 100.5419 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -132.2739 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 -0.659115 0.680611 1.475678 2 6 0 -0.932689 1.343654 0.207854 3 6 0 -0.924184 -1.342288 0.210152 4 6 0 -0.655345 -0.674552 1.477326 5 1 0 -0.403500 1.281632 2.340827 6 1 0 -0.397095 -1.272279 2.343865 7 6 0 0.614373 0.735113 -0.921915 8 1 0 0.461510 1.337801 -1.805506 9 6 0 0.613846 -0.738992 -0.917011 10 1 0 0.465446 -1.345029 -1.799648 11 1 0 -0.803429 -2.422568 0.170800 12 1 0 -0.812804 2.423409 0.162336 13 6 0 -2.081735 -0.776113 -0.588100 14 1 0 -2.060908 -1.160333 -1.624477 15 1 0 -3.031569 -1.146652 -0.151411 16 6 0 -2.085248 0.769443 -0.590906 17 1 0 -2.063574 1.150003 -1.628660 18 1 0 -3.037979 1.137237 -0.158091 19 8 0 1.782440 1.159878 -0.248348 20 8 0 1.784023 -1.158530 -0.241692 21 6 0 2.375431 0.002686 0.390521 22 1 0 2.113929 0.005881 1.457161 23 1 0 3.446271 0.002737 0.151523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456656 0.000000 3 C 2.400820 2.685956 0.000000 4 C 1.355169 2.400340 1.457352 0.000000 5 H 1.083996 2.198513 3.419919 2.153071 0.000000 6 H 2.153180 3.419431 2.198967 1.083910 2.553921 7 C 2.715363 2.010000 2.822114 3.058708 3.461247 8 H 3.529004 2.448968 3.628485 4.009229 4.235974 9 C 3.059520 2.827456 2.000000 2.710691 3.966286 10 H 4.011934 3.635088 2.443435 3.527644 4.979754 11 H 3.369459 3.768622 1.087720 2.187350 4.311619 12 H 2.187655 1.087343 3.767647 3.369177 2.493393 13 C 2.899150 2.539146 1.515812 2.512148 3.953404 14 H 3.868470 3.301555 2.165898 3.439880 4.943059 15 H 3.408056 3.276582 2.147108 2.919264 4.360569 16 C 2.512472 1.515298 2.539522 2.899539 3.418431 17 H 3.439440 2.165453 3.300144 3.867720 4.304649 18 H 2.921764 2.146805 3.278990 3.410882 3.633995 19 O 3.027070 2.759315 3.714414 3.505122 3.390720 20 O 3.507239 3.720691 2.751784 3.023206 4.172416 21 C 3.293269 3.574244 3.567765 3.290197 3.627927 22 H 2.854011 3.554193 3.550031 2.851714 2.957339 23 H 4.366588 4.580013 4.573118 4.363454 4.609703 6 7 8 9 10 6 H 0.000000 7 C 3.964594 0.000000 8 H 4.976645 1.080432 0.000000 9 C 3.455388 1.474113 2.264001 0.000000 10 H 4.232962 2.262650 2.682839 1.080903 0.000000 11 H 2.492084 3.629757 4.432407 2.454879 2.579496 12 H 4.311611 2.462271 2.583568 3.633332 4.436714 13 C 3.417691 3.108735 3.524032 2.715827 2.877437 14 H 4.304480 3.353124 3.554720 2.798633 2.539146 15 H 3.630790 4.174639 4.594577 3.747183 3.871066 16 C 3.953653 2.720055 2.878239 3.109152 3.526767 17 H 4.942222 2.800540 2.538226 3.353107 3.556735 18 H 4.363464 3.752973 3.873064 4.175167 4.596775 19 O 4.169572 1.413683 2.049696 2.327752 3.227315 20 O 3.384571 2.327374 3.228966 1.414702 2.049550 21 C 3.623257 2.315224 3.204397 2.315795 3.203314 22 H 2.953841 2.905245 3.892235 2.905474 3.892205 23 H 4.604725 3.115813 3.810664 3.116819 3.809050 11 12 13 14 15 11 H 0.000000 12 H 4.845993 0.000000 13 C 2.218290 3.522823 0.000000 14 H 2.529330 4.194481 1.105503 0.000000 15 H 2.587738 4.215055 1.109135 1.764169 0.000000 16 C 3.523094 2.218579 1.545563 2.189269 2.181765 17 H 4.193958 2.528568 2.189296 2.310341 2.897223 18 H 4.215874 2.590042 2.181793 2.895476 2.283908 19 O 4.438054 2.915555 4.335359 4.695576 5.338929 20 O 2.909098 4.442638 3.900042 4.086024 4.816453 21 C 4.004408 4.009590 4.629315 5.009385 5.554306 22 H 4.007876 4.010833 4.732674 5.318441 5.512893 23 H 4.893100 4.898927 5.631385 5.902197 6.585991 16 17 18 19 20 16 C 0.000000 17 H 1.105545 0.000000 18 H 1.109188 1.764143 0.000000 19 O 3.902409 4.086219 4.821317 0.000000 20 O 4.337083 4.696489 5.341277 2.318418 0.000000 21 C 4.631282 5.009810 5.558164 1.448753 1.448406 22 H 4.733993 5.318161 5.516445 2.085750 2.085855 23 H 5.633537 5.902852 6.590026 2.065722 2.065485 21 22 23 21 C 0.000000 22 H 1.098232 0.000000 23 H 1.097187 1.865432 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659115 -0.680611 1.475678 2 6 0 0.932689 -1.343654 0.207854 3 6 0 0.924184 1.342288 0.210152 4 6 0 0.655345 0.674552 1.477326 5 1 0 0.403500 -1.281632 2.340827 6 1 0 0.397095 1.272279 2.343865 7 6 0 -0.614373 -0.735113 -0.921915 8 1 0 -0.461510 -1.337801 -1.805506 9 6 0 -0.613846 0.738992 -0.917011 10 1 0 -0.465446 1.345029 -1.799648 11 1 0 0.803429 2.422568 0.170800 12 1 0 0.812804 -2.423409 0.162336 13 6 0 2.081735 0.776113 -0.588100 14 1 0 2.060908 1.160333 -1.624477 15 1 0 3.031569 1.146652 -0.151411 16 6 0 2.085248 -0.769443 -0.590906 17 1 0 2.063574 -1.150003 -1.628660 18 1 0 3.037979 -1.137237 -0.158091 19 8 0 -1.782440 -1.159878 -0.248348 20 8 0 -1.784023 1.158530 -0.241692 21 6 0 -2.375431 -0.002686 0.390521 22 1 0 -2.113929 -0.005881 1.457161 23 1 0 -3.446271 -0.002737 0.151523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477688 1.0749899 0.9946167 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4315761964 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) = -0.263255161242E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 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=1.22D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.82D-03 Max=2.48D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.73D-04 Max=4.77D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.58D-05 Max=1.39D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.18D-05 Max=3.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.93D-06 Max=5.88D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.26D-07 Max=1.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 61 RMS=1.44D-07 Max=1.21D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 17 RMS=2.03D-08 Max=1.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.73D-09 Max=3.80D-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 -- -1.15755 -1.08345 -1.05345 -0.96259 -0.95062 Alpha occ. eigenvalues -- -0.93434 -0.85771 -0.79722 -0.77511 -0.77000 Alpha occ. eigenvalues -- -0.65487 -0.63413 -0.61786 -0.61180 -0.58558 Alpha occ. eigenvalues -- -0.56483 -0.54252 -0.52305 -0.50647 -0.49512 Alpha occ. eigenvalues -- -0.49187 -0.49091 -0.46451 -0.45755 -0.44414 Alpha occ. eigenvalues -- -0.42429 -0.42371 -0.38816 -0.32297 -0.31439 Alpha virt. eigenvalues -- 0.02125 0.03411 0.06165 0.08580 0.09002 Alpha virt. eigenvalues -- 0.11890 0.14375 0.14723 0.14978 0.16559 Alpha virt. eigenvalues -- 0.17267 0.17430 0.18208 0.18691 0.19332 Alpha virt. eigenvalues -- 0.19452 0.20479 0.20971 0.21169 0.21630 Alpha virt. eigenvalues -- 0.21784 0.22778 0.22950 0.23335 0.23371 Alpha virt. eigenvalues -- 0.23824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167787 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.086205 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085032 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168832 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856372 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856292 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.960222 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850862 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.958653 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851143 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871012 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870933 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271764 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868132 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859552 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271346 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859583 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.444858 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.446041 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.783947 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.875452 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867854 Mulliken charges: 1 1 C -0.167787 2 C -0.086205 3 C -0.085032 4 C -0.168832 5 H 0.143628 6 H 0.143708 7 C 0.039778 8 H 0.149138 9 C 0.041347 10 H 0.148857 11 H 0.128988 12 H 0.129067 13 C -0.271764 14 H 0.131868 15 H 0.140448 16 C -0.271346 17 H 0.131874 18 H 0.140417 19 O -0.444858 20 O -0.446041 21 C 0.216053 22 H 0.124548 23 H 0.132146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024159 2 C 0.042862 3 C 0.043956 4 C -0.025125 7 C 0.188916 9 C 0.190203 13 C 0.000552 16 C 0.000945 19 O -0.444858 20 O -0.446041 21 C 0.472748 APT charges: 1 1 C -0.167787 2 C -0.086205 3 C -0.085032 4 C -0.168832 5 H 0.143628 6 H 0.143708 7 C 0.039778 8 H 0.149138 9 C 0.041347 10 H 0.148857 11 H 0.128988 12 H 0.129067 13 C -0.271764 14 H 0.131868 15 H 0.140448 16 C -0.271346 17 H 0.131874 18 H 0.140417 19 O -0.444858 20 O -0.446041 21 C 0.216053 22 H 0.124548 23 H 0.132146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024159 2 C 0.042862 3 C 0.043956 4 C -0.025125 7 C 0.188916 9 C 0.190203 13 C 0.000552 16 C 0.000945 19 O -0.444858 20 O -0.446041 21 C 0.472748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4940 Y= 0.0020 Z= -0.4286 Tot= 1.5543 N-N= 3.814315761964D+02 E-N=-6.868523349503D+02 KE=-3.746196414015D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.390 -0.129 68.700 9.060 0.026 58.149 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 0.000002495 0.000021104 0.000010821 2 6 0.046005082 -0.018136240 -0.033614869 3 6 0.046029763 0.018094681 -0.033751746 4 6 0.000002077 -0.000020627 0.000011058 5 1 -0.000004346 -0.000007160 -0.000007854 6 1 -0.000004241 0.000006853 -0.000007821 7 6 -0.046017987 0.018113285 0.033607976 8 1 0.000006218 0.000000591 0.000001397 9 6 -0.046044006 -0.018071668 0.033743479 10 1 0.000006010 -0.000000250 0.000001573 11 1 0.000007082 -0.000016659 -0.000000810 12 1 0.000007010 0.000016412 -0.000000660 13 6 -0.000006307 -0.000036511 0.000028105 14 1 0.000000305 -0.000002455 -0.000009319 15 1 0.000013526 0.000002083 -0.000007320 16 6 -0.000008149 0.000036443 0.000028654 17 1 0.000000867 0.000002676 -0.000010039 18 1 0.000014079 -0.000002091 -0.000008041 19 8 -0.000007189 0.000002558 -0.000017796 20 8 -0.000005997 -0.000002073 -0.000016340 21 6 0.000007992 -0.000001217 0.000018290 22 1 -0.000002684 0.000000132 0.000000926 23 1 -0.000001600 0.000000132 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.046044006 RMS 0.014406719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058509217 RMS 0.006675840 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 --- -0.03211 -0.00195 0.00139 0.00370 0.00499 Eigenvalues --- 0.01049 0.01268 0.01639 0.01684 0.02166 Eigenvalues --- 0.02314 0.02384 0.02790 0.02987 0.03101 Eigenvalues --- 0.03358 0.03508 0.03782 0.04123 0.04198 Eigenvalues --- 0.04538 0.05318 0.05696 0.05902 0.06397 Eigenvalues --- 0.06659 0.06751 0.07032 0.07044 0.07346 Eigenvalues --- 0.07882 0.08533 0.08942 0.09249 0.10173 Eigenvalues --- 0.10296 0.10392 0.12397 0.14680 0.19170 Eigenvalues --- 0.23592 0.24387 0.24420 0.25221 0.25276 Eigenvalues --- 0.25287 0.25975 0.26175 0.26433 0.26671 Eigenvalues --- 0.26912 0.27502 0.28570 0.31293 0.31983 Eigenvalues --- 0.32293 0.33300 0.33368 0.35492 0.37242 Eigenvalues --- 0.43452 0.46856 0.61054 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56985 0.55514 0.14603 -0.14477 -0.12949 D67 D6 D34 R13 D3 1 0.12808 -0.12734 0.12594 -0.11688 -0.11669 RFO step: Lambda0=5.314426105D-02 Lambda=-2.59193529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03240589 RMS(Int)= 0.00260843 Iteration 2 RMS(Cart)= 0.00363084 RMS(Int)= 0.00098219 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00098219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75268 -0.00105 0.00000 -0.03992 -0.03914 2.71354 R2 2.56090 -0.00228 0.00000 0.01291 0.01338 2.57428 R3 2.04846 -0.00001 0.00000 0.00337 0.00337 2.05183 R4 3.79835 -0.05844 0.00000 0.22511 0.22431 4.02266 R5 2.05478 0.00002 0.00000 -0.00692 -0.00692 2.04786 R6 2.86350 -0.00084 0.00000 -0.01489 -0.01449 2.84901 R7 2.75400 -0.00104 0.00000 -0.02135 -0.02168 2.73232 R8 3.77945 -0.05851 0.00000 -0.05064 -0.05026 3.72919 R9 2.05549 0.00002 0.00000 0.00330 0.00330 2.05879 R10 2.86447 -0.00083 0.00000 -0.00088 -0.00107 2.86340 R11 2.04829 -0.00001 0.00000 0.00109 0.00109 2.04938 R12 2.04172 0.00000 0.00000 -0.01271 -0.01271 2.02901 R13 2.78567 0.00430 0.00000 -0.03303 -0.03314 2.75253 R14 2.67147 -0.00006 0.00000 -0.01854 -0.01818 2.65329 R15 2.04261 0.00000 0.00000 -0.00018 -0.00018 2.04244 R16 2.67340 -0.00006 0.00000 0.00815 0.00815 2.68155 R17 2.08910 0.00001 0.00000 0.00023 0.00023 2.08933 R18 2.09596 -0.00002 0.00000 0.00109 0.00109 2.09705 R19 2.92069 -0.00216 0.00000 -0.00265 -0.00239 2.91830 R20 2.08918 0.00001 0.00000 0.00112 0.00112 2.09030 R21 2.09606 -0.00002 0.00000 0.00278 0.00278 2.09884 R22 2.73775 0.00016 0.00000 0.00838 0.00796 2.74571 R23 2.73709 0.00016 0.00000 -0.00073 -0.00125 2.73584 R24 2.07536 0.00000 0.00000 -0.00029 -0.00029 2.07507 R25 2.07338 0.00000 0.00000 -0.00062 -0.00062 2.07276 A1 2.04515 -0.00123 0.00000 0.00872 0.00915 2.05430 A2 2.07894 0.00063 0.00000 0.00701 0.00664 2.08558 A3 2.15654 0.00052 0.00000 -0.01742 -0.01776 2.13878 A4 1.77915 -0.00115 0.00000 -0.05622 -0.05507 1.72408 A5 2.05752 -0.00087 0.00000 0.02964 0.02550 2.08302 A6 2.01436 0.00205 0.00000 0.04557 0.04191 2.05627 A7 1.76425 0.00189 0.00000 -0.03457 -0.03385 1.73040 A8 1.74611 -0.00123 0.00000 -0.05554 -0.05447 1.69165 A9 2.02427 -0.00088 0.00000 0.01670 0.01253 2.03680 A10 1.78234 -0.00114 0.00000 -0.00818 -0.00737 1.77497 A11 2.05559 -0.00087 0.00000 0.00389 0.00420 2.05979 A12 2.01266 0.00205 0.00000 0.02403 0.02248 2.03514 A13 1.76585 0.00188 0.00000 -0.01984 -0.02050 1.74535 A14 1.74954 -0.00122 0.00000 -0.00909 -0.00855 1.74099 A15 2.02271 -0.00088 0.00000 -0.00421 -0.00414 2.01856 A16 2.04498 -0.00123 0.00000 0.00655 0.00589 2.05087 A17 2.15686 0.00052 0.00000 -0.01280 -0.01261 2.14425 A18 2.07878 0.00063 0.00000 0.00441 0.00458 2.08336 A19 1.75370 -0.00133 0.00000 -0.09071 -0.08777 1.66593 A20 1.87613 0.00301 0.00000 -0.02256 -0.02285 1.85328 A21 1.85166 -0.00114 0.00000 -0.02624 -0.02596 1.82569 A22 2.16577 -0.00046 0.00000 0.06593 0.06191 2.22768 A23 1.91660 0.00058 0.00000 0.03177 0.02633 1.94293 A24 1.87462 -0.00072 0.00000 0.01778 0.01650 1.89113 A25 1.87947 0.00302 0.00000 0.02318 0.02259 1.90206 A26 1.75738 -0.00132 0.00000 -0.04264 -0.04276 1.71461 A27 1.85210 -0.00114 0.00000 -0.01850 -0.01836 1.83374 A28 2.16278 -0.00047 0.00000 0.02386 0.02402 2.18680 A29 1.87323 -0.00072 0.00000 -0.00115 -0.00056 1.87267 A30 1.91462 0.00058 0.00000 0.00702 0.00603 1.92065 A31 1.92782 0.00042 0.00000 0.00174 0.00209 1.92991 A32 1.89848 0.00034 0.00000 -0.00422 -0.00428 1.89420 A33 1.95649 -0.00123 0.00000 0.00521 0.00472 1.96121 A34 1.84328 -0.00020 0.00000 -0.00103 -0.00110 1.84218 A35 1.92399 -0.00053 0.00000 -0.00097 -0.00073 1.92325 A36 1.91012 0.00129 0.00000 -0.00122 -0.00117 1.90894 A37 1.95655 -0.00122 0.00000 0.00641 0.00654 1.96309 A38 1.92778 0.00042 0.00000 0.00315 0.00288 1.93067 A39 1.89862 0.00033 0.00000 -0.00488 -0.00470 1.89392 A40 1.92398 -0.00054 0.00000 -0.00148 -0.00133 1.92265 A41 1.91010 0.00129 0.00000 -0.00125 -0.00150 1.90861 A42 1.84313 -0.00019 0.00000 -0.00262 -0.00260 1.84053 A43 1.88421 0.00048 0.00000 -0.00447 -0.00373 1.88048 A44 1.88425 0.00048 0.00000 -0.00435 -0.00450 1.87975 A45 1.85539 0.00021 0.00000 0.00012 -0.00036 1.85502 A46 1.90552 0.00032 0.00000 -0.00603 -0.00598 1.89953 A47 1.87904 -0.00043 0.00000 0.00107 0.00123 1.88028 A48 1.90608 0.00032 0.00000 0.00157 0.00168 1.90776 A49 1.87913 -0.00043 0.00000 0.00238 0.00248 1.88161 A50 2.03080 0.00000 0.00000 0.00092 0.00091 2.03171 D1 -1.09496 0.00232 0.00000 0.00455 0.00507 -1.08989 D2 -3.00651 0.00113 0.00000 0.06974 0.07102 -2.93549 D3 0.77825 0.00099 0.00000 -0.07513 -0.07612 0.70214 D4 1.97266 0.00123 0.00000 -0.02054 -0.02038 1.95227 D5 0.06110 0.00004 0.00000 0.04465 0.04557 0.10667 D6 -2.43732 -0.00010 0.00000 -0.10021 -0.10157 -2.53889 D7 0.00094 0.00000 0.00000 0.01482 0.01443 0.01536 D8 3.06475 -0.00114 0.00000 -0.01270 -0.01262 3.05212 D9 -3.06309 0.00114 0.00000 0.03992 0.03954 -3.02355 D10 0.00072 0.00000 0.00000 0.01241 0.01249 0.01321 D11 -3.01750 0.00086 0.00000 0.01988 0.02111 -2.99639 D12 0.97946 0.00060 0.00000 0.00691 0.00712 0.98658 D13 -1.02192 0.00058 0.00000 0.00954 0.01037 -1.01155 D14 -0.88978 0.00019 0.00000 0.01882 0.01947 -0.87031 D15 3.10718 -0.00006 0.00000 0.00585 0.00548 3.11266 D16 1.10580 -0.00008 0.00000 0.00848 0.00873 1.11453 D17 1.19090 -0.00056 0.00000 0.00785 0.00797 1.19886 D18 -1.09533 -0.00081 0.00000 -0.00512 -0.00602 -1.10135 D19 -3.09671 -0.00083 0.00000 -0.00249 -0.00277 -3.09948 D20 -0.73881 -0.00104 0.00000 0.07846 0.07958 -0.65924 D21 -2.89186 0.00022 0.00000 0.07349 0.07445 -2.81741 D22 1.37596 0.00003 0.00000 0.07770 0.07869 1.45465 D23 1.15427 -0.00236 0.00000 -0.00211 -0.00244 1.15183 D24 -0.99877 -0.00110 0.00000 -0.00708 -0.00757 -1.00634 D25 -3.01414 -0.00129 0.00000 -0.00287 -0.00333 -3.01747 D26 3.03346 -0.00115 0.00000 -0.06818 -0.06817 2.96528 D27 0.88041 0.00010 0.00000 -0.07315 -0.07330 0.80712 D28 -1.13495 -0.00009 0.00000 -0.06894 -0.06906 -1.20401 D29 1.09805 -0.00230 0.00000 0.04033 0.04070 1.13875 D30 -1.96938 -0.00121 0.00000 0.06737 0.06757 -1.90181 D31 3.01276 -0.00113 0.00000 0.01284 0.01310 3.02586 D32 -0.05467 -0.00004 0.00000 0.03988 0.03998 -0.01470 D33 -0.78034 -0.00099 0.00000 0.04654 0.04657 -0.73377 D34 2.43541 0.00009 0.00000 0.07358 0.07345 2.50886 D35 -0.97964 -0.00060 0.00000 -0.00914 -0.00861 -0.98826 D36 3.01694 -0.00086 0.00000 -0.02438 -0.02322 2.99372 D37 1.02190 -0.00057 0.00000 -0.00865 -0.00793 1.01398 D38 -3.10703 0.00006 0.00000 -0.00292 -0.00312 -3.11015 D39 0.88955 -0.00020 0.00000 -0.01815 -0.01772 0.87183 D40 -1.10548 0.00009 0.00000 -0.00243 -0.00243 -1.10791 D41 1.09553 0.00081 0.00000 0.01085 0.01018 1.10570 D42 -1.19107 0.00055 0.00000 -0.00438 -0.00443 -1.19550 D43 3.09708 0.00083 0.00000 0.01134 0.01086 3.10794 D44 2.89558 -0.00021 0.00000 -0.03325 -0.03300 2.86259 D45 -1.37211 -0.00002 0.00000 -0.03594 -0.03562 -1.40774 D46 0.74255 0.00104 0.00000 -0.03699 -0.03699 0.70556 D47 0.99747 0.00108 0.00000 -0.02710 -0.02737 0.97010 D48 3.01295 0.00127 0.00000 -0.02979 -0.02999 2.98296 D49 -1.15557 0.00234 0.00000 -0.03084 -0.03135 -1.18692 D50 -0.88499 -0.00010 0.00000 0.00262 0.00255 -0.88244 D51 1.13050 0.00009 0.00000 -0.00007 -0.00007 1.13042 D52 -3.03802 0.00115 0.00000 -0.00112 -0.00144 -3.03946 D53 -0.00012 0.00000 0.00000 -0.00203 -0.00186 -0.00199 D54 2.03637 0.00058 0.00000 -0.02360 -0.02399 2.01238 D55 -1.98759 0.00021 0.00000 0.00873 0.00876 -1.97884 D56 -2.03053 -0.00058 0.00000 0.09926 0.10154 -1.92899 D57 0.00596 0.00000 0.00000 0.07768 0.07942 0.08538 D58 2.26519 -0.00037 0.00000 0.11001 0.11216 2.37735 D59 1.98590 -0.00021 0.00000 -0.03458 -0.03495 1.95095 D60 -2.26080 0.00037 0.00000 -0.05616 -0.05707 -2.31786 D61 -0.00157 0.00000 0.00000 -0.02383 -0.02432 -0.02590 D62 1.81788 0.00212 0.00000 0.00297 0.00250 1.82038 D63 -2.58441 0.00031 0.00000 -0.09970 -0.09901 -2.68342 D64 -0.18453 -0.00045 0.00000 0.03313 0.03356 -0.15097 D65 -1.81870 -0.00212 0.00000 -0.01132 -0.01086 -1.82956 D66 0.18711 0.00045 0.00000 0.00584 0.00594 0.19304 D67 2.58002 -0.00032 0.00000 0.04313 0.04372 2.62374 D68 -0.00248 0.00000 0.00000 -0.02727 -0.02680 -0.02929 D69 2.15270 -0.00072 0.00000 -0.01972 -0.01936 2.13333 D70 -2.11063 -0.00051 0.00000 -0.02446 -0.02412 -2.13475 D71 -2.15767 0.00072 0.00000 -0.03252 -0.03235 -2.19002 D72 -0.00249 0.00000 0.00000 -0.02497 -0.02491 -0.02740 D73 2.01736 0.00021 0.00000 -0.02970 -0.02966 1.98770 D74 2.10546 0.00051 0.00000 -0.03003 -0.02993 2.07554 D75 -2.02254 -0.00021 0.00000 -0.02248 -0.02249 -2.04503 D76 -0.00269 0.00000 0.00000 -0.02721 -0.02724 -0.02993 D77 0.29794 0.00085 0.00000 -0.03070 -0.03071 0.26724 D78 -1.75617 0.00019 0.00000 -0.02952 -0.02943 -1.78560 D79 2.30766 0.00026 0.00000 -0.02740 -0.02744 2.28022 D80 -0.29895 -0.00085 0.00000 0.01546 0.01560 -0.28335 D81 1.75479 -0.00019 0.00000 0.00924 0.00923 1.76402 D82 -2.30862 -0.00026 0.00000 0.01305 0.01319 -2.29543 Item Value Threshold Converged? Maximum Force 0.058509 0.000450 NO RMS Force 0.006676 0.000300 NO Maximum Displacement 0.179973 0.001800 NO RMS Displacement 0.032368 0.001200 NO Predicted change in Energy= 1.018713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659301 0.698015 1.475927 2 6 0 -0.998548 1.369370 0.252765 3 6 0 -0.915272 -1.326674 0.210721 4 6 0 -0.625465 -0.663747 1.462563 5 1 0 -0.352019 1.281475 2.338523 6 1 0 -0.301857 -1.252647 2.313789 7 6 0 0.634709 0.710920 -0.943174 8 1 0 0.417115 1.353292 -1.775554 9 6 0 0.600885 -0.744899 -0.910495 10 1 0 0.418045 -1.384563 -1.762288 11 1 0 -0.783576 -2.407017 0.161252 12 1 0 -0.848354 2.439780 0.175097 13 6 0 -2.065183 -0.768041 -0.602666 14 1 0 -2.024658 -1.143616 -1.641757 15 1 0 -3.015886 -1.156910 -0.182664 16 6 0 -2.095202 0.775943 -0.594668 17 1 0 -2.041071 1.163654 -1.629217 18 1 0 -3.073358 1.123047 -0.199329 19 8 0 1.777272 1.142263 -0.250443 20 8 0 1.760349 -1.178376 -0.216706 21 6 0 2.363833 -0.016434 0.401077 22 1 0 2.101282 0.005507 1.467081 23 1 0 3.434357 -0.027592 0.162442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435942 0.000000 3 C 2.401174 2.697657 0.000000 4 C 1.362248 2.395071 1.445880 0.000000 5 H 1.085780 2.185431 3.412805 2.150806 0.000000 6 H 2.152873 3.407076 2.191952 1.084486 2.534738 7 C 2.743480 2.128698 2.808150 3.043899 3.474003 8 H 3.487146 2.473548 3.592041 3.954848 4.185971 9 C 3.060243 2.895081 1.973403 2.672438 3.945927 10 H 3.997980 3.694769 2.381984 3.465278 4.951505 11 H 3.374173 3.783608 1.089464 2.181146 4.304849 12 H 2.182119 1.083683 3.767217 3.367362 2.503684 13 C 2.906265 2.537321 1.515244 2.519690 3.973165 14 H 3.869853 3.310168 2.167007 3.438723 4.951910 15 H 3.427122 3.262107 2.143863 2.943483 4.404349 16 C 2.520962 1.507631 2.542024 2.909473 3.449328 17 H 3.430455 2.161257 3.294621 3.860367 4.313900 18 H 2.968974 2.137733 3.290381 3.456399 3.724443 19 O 3.019039 2.830189 3.682135 3.459654 3.354996 20 O 3.498651 3.784564 2.713602 2.962583 4.128215 21 C 3.287108 3.639787 3.536311 3.237540 3.579680 22 H 2.846131 3.597725 3.528845 2.807680 2.899343 23 H 4.360022 4.648689 4.539738 4.310124 4.559125 6 7 8 9 10 6 H 0.000000 7 C 3.916703 0.000000 8 H 4.902098 1.073706 0.000000 9 C 3.386556 1.456579 2.276951 0.000000 10 H 4.141264 2.260296 2.737888 1.080810 0.000000 11 H 2.489586 3.599003 4.396909 2.414128 2.487833 12 H 4.301939 2.537511 2.566496 3.663466 4.470215 13 C 3.442364 3.097207 3.469514 2.683880 2.809136 14 H 4.315817 3.316558 3.494955 2.754487 2.457516 15 H 3.688820 4.170612 4.541355 3.712213 3.786676 16 C 3.973712 2.752835 2.835412 3.111526 3.513906 17 H 4.940715 2.799182 2.469829 3.337524 3.543779 18 H 4.431805 3.804329 3.836783 4.182708 4.573931 19 O 4.078438 1.404059 2.054391 2.319685 3.243150 20 O 3.265213 2.316087 3.262457 1.419014 2.057454 21 C 3.506079 2.307796 3.225458 2.314923 3.215279 22 H 2.841644 2.908225 3.894563 2.909840 3.898000 23 H 4.482003 3.099325 3.842710 3.113565 3.826761 11 12 13 14 15 11 H 0.000000 12 H 4.847250 0.000000 13 C 2.216378 3.517912 0.000000 14 H 2.527313 4.186332 1.105626 0.000000 15 H 2.581522 4.214542 1.109710 1.763990 0.000000 16 C 3.524630 2.217098 1.544297 2.187710 2.180212 17 H 4.187692 2.511298 2.187655 2.307362 2.903066 18 H 4.223088 2.612398 2.180668 2.884117 2.280742 19 O 4.396001 2.959483 4.305553 4.649266 5.316498 20 O 2.850258 4.477710 3.866786 4.044535 4.776405 21 C 3.959619 4.049962 4.603107 4.970167 5.530173 22 H 3.980938 4.036738 4.716106 5.292328 5.500752 23 H 4.842792 4.942640 5.601660 5.856748 6.557446 16 17 18 19 20 16 C 0.000000 17 H 1.106137 0.000000 18 H 1.110659 1.764042 0.000000 19 O 3.904963 4.059707 4.850937 0.000000 20 O 4.339066 4.683064 5.353651 2.320946 0.000000 21 C 4.637064 4.991781 5.587660 1.452966 1.447742 22 H 4.738656 5.299759 5.550019 2.084966 2.086373 23 H 5.638698 5.882977 6.618550 2.070016 2.066485 21 22 23 21 C 0.000000 22 H 1.098079 0.000000 23 H 1.096857 1.865548 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655047 -0.740509 1.453206 2 6 0 1.020076 -1.358483 0.209504 3 6 0 0.881699 1.335005 0.267243 4 6 0 0.593299 0.619833 1.490323 5 1 0 0.351371 -1.362028 2.290113 6 1 0 0.249265 1.169703 2.359456 7 6 0 -0.614546 -0.688760 -0.978283 8 1 0 -0.375581 -1.294905 -1.831705 9 6 0 -0.611041 0.765193 -0.890929 10 1 0 -0.433040 1.439944 -1.716264 11 1 0 0.728269 2.413560 0.256741 12 1 0 0.892735 -2.428040 0.090346 13 6 0 2.050825 0.830658 -0.554184 14 1 0 2.012803 1.244075 -1.578903 15 1 0 2.989135 1.222628 -0.109897 16 6 0 2.112563 -0.711616 -0.603506 17 1 0 2.076617 -1.061236 -1.652321 18 1 0 3.093722 -1.053469 -0.211043 19 8 0 -1.754745 -1.168811 -0.314296 20 8 0 -1.785963 1.148793 -0.193783 21 6 0 -2.371435 -0.047481 0.373762 22 1 0 -2.118995 -0.104108 1.440928 23 1 0 -3.439561 -0.049019 0.124366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456212 1.0794618 0.9980856 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7729700340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.019716 0.004599 -0.008843 Ang= -2.53 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) = -0.164643055587E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9996 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 -0.001022728 0.001593708 0.001005368 2 6 0.038211662 -0.015240345 -0.027520199 3 6 0.039877878 0.015072550 -0.029298221 4 6 -0.001735907 -0.001744785 0.001396043 5 1 -0.000045399 0.000182214 -0.000182040 6 1 -0.000033168 -0.000141864 -0.000214132 7 6 -0.035869901 0.014615221 0.026667400 8 1 0.000504266 -0.000199834 -0.000988143 9 6 -0.038648334 -0.015030929 0.028393510 10 1 0.001721352 0.000636040 -0.001268817 11 1 -0.001029198 -0.000407715 0.000877458 12 1 -0.000658510 0.000761766 0.000555946 13 6 -0.001584879 -0.000558557 0.000949002 14 1 -0.000122694 -0.000127410 0.000023701 15 1 0.000019180 0.000106131 -0.000018324 16 6 -0.001570377 0.000272666 0.000420535 17 1 -0.000030326 0.000180204 0.000026613 18 1 -0.000014276 -0.000130217 -0.000132666 19 8 0.000827148 0.000110567 0.000139883 20 8 0.000830053 0.000126277 -0.000305140 21 6 0.000177991 -0.000110442 -0.000503033 22 1 0.000142199 0.000031780 0.000037120 23 1 0.000053967 0.000002973 -0.000061865 ------------------------------------------------------------------- Cartesian Forces: Max 0.039877878 RMS 0.011974303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045244627 RMS 0.005134271 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 --- -0.04113 -0.00117 0.00139 0.00370 0.00502 Eigenvalues --- 0.01049 0.01273 0.01637 0.01693 0.02164 Eigenvalues --- 0.02312 0.02381 0.02788 0.02987 0.03101 Eigenvalues --- 0.03357 0.03504 0.03814 0.04114 0.04190 Eigenvalues --- 0.04527 0.05345 0.05698 0.05894 0.06409 Eigenvalues --- 0.06681 0.06746 0.07030 0.07041 0.07358 Eigenvalues --- 0.07919 0.08532 0.08941 0.09247 0.10169 Eigenvalues --- 0.10289 0.10383 0.12380 0.14671 0.19147 Eigenvalues --- 0.23591 0.24386 0.24417 0.25220 0.25276 Eigenvalues --- 0.25287 0.25974 0.26175 0.26430 0.26667 Eigenvalues --- 0.26909 0.27500 0.28567 0.31291 0.31979 Eigenvalues --- 0.32288 0.33266 0.33360 0.35476 0.37231 Eigenvalues --- 0.43423 0.46851 0.61001 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.59778 -0.52359 -0.15940 0.14046 0.13585 D6 D3 D34 D67 R13 1 0.13275 0.12380 -0.12121 -0.12056 0.12000 RFO step: Lambda0=3.695488797D-02 Lambda=-1.59360554D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02931485 RMS(Int)= 0.00320660 Iteration 2 RMS(Cart)= 0.00486657 RMS(Int)= 0.00088173 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00088172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71354 -0.00060 0.00000 -0.03875 -0.03807 2.67547 R2 2.57428 -0.00041 0.00000 0.01627 0.01672 2.59100 R3 2.05183 -0.00006 0.00000 0.00297 0.00297 2.05479 R4 4.02266 -0.04445 0.00000 0.23645 0.23558 4.25824 R5 2.04786 0.00062 0.00000 -0.00461 -0.00461 2.04325 R6 2.84901 0.00024 0.00000 -0.01134 -0.01102 2.83799 R7 2.73232 -0.00036 0.00000 -0.01873 -0.01896 2.71336 R8 3.72919 -0.04524 0.00000 -0.07831 -0.07788 3.65131 R9 2.05879 0.00024 0.00000 0.00504 0.00504 2.06383 R10 2.86340 0.00009 0.00000 0.00288 0.00281 2.86620 R11 2.04938 -0.00010 0.00000 -0.00001 -0.00001 2.04937 R12 2.02901 0.00054 0.00000 -0.01072 -0.01072 2.01830 R13 2.75253 0.00380 0.00000 -0.03132 -0.03148 2.72105 R14 2.65329 0.00071 0.00000 -0.01767 -0.01734 2.63595 R15 2.04244 0.00033 0.00000 0.00273 0.00273 2.04516 R16 2.68155 0.00049 0.00000 0.01178 0.01176 2.69331 R17 2.08933 0.00002 0.00000 -0.00004 -0.00004 2.08929 R18 2.09705 -0.00006 0.00000 0.00037 0.00037 2.09742 R19 2.91830 -0.00144 0.00000 -0.00163 -0.00131 2.91699 R20 2.09030 0.00004 0.00000 0.00076 0.00076 2.09106 R21 2.09884 -0.00008 0.00000 0.00235 0.00235 2.10119 R22 2.74571 0.00011 0.00000 0.00821 0.00783 2.75354 R23 2.73584 0.00009 0.00000 -0.00308 -0.00352 2.73231 R24 2.07507 0.00000 0.00000 -0.00021 -0.00021 2.07486 R25 2.07276 0.00007 0.00000 -0.00026 -0.00026 2.07250 A1 2.05430 -0.00107 0.00000 0.00891 0.00950 2.06379 A2 2.08558 0.00030 0.00000 0.00593 0.00551 2.09110 A3 2.13878 0.00068 0.00000 -0.01684 -0.01723 2.12155 A4 1.72408 -0.00053 0.00000 -0.05358 -0.05268 1.67140 A5 2.08302 -0.00076 0.00000 0.02019 0.01709 2.10011 A6 2.05627 0.00118 0.00000 0.03472 0.03149 2.08776 A7 1.73040 0.00174 0.00000 -0.02283 -0.02250 1.70790 A8 1.69165 -0.00056 0.00000 -0.05125 -0.05046 1.64119 A9 2.03680 -0.00073 0.00000 0.00699 0.00405 2.04085 A10 1.77497 -0.00033 0.00000 0.00476 0.00544 1.78040 A11 2.05979 -0.00081 0.00000 0.00010 0.00060 2.06039 A12 2.03514 0.00103 0.00000 0.01263 0.01143 2.04657 A13 1.74535 0.00169 0.00000 -0.01405 -0.01464 1.73071 A14 1.74099 -0.00039 0.00000 0.00114 0.00145 1.74244 A15 2.01856 -0.00081 0.00000 -0.00797 -0.00762 2.01094 A16 2.05087 -0.00110 0.00000 0.00354 0.00322 2.05409 A17 2.14425 0.00068 0.00000 -0.01033 -0.01031 2.13394 A18 2.08336 0.00032 0.00000 0.00421 0.00419 2.08755 A19 1.66593 -0.00088 0.00000 -0.08575 -0.08282 1.58312 A20 1.85328 0.00239 0.00000 -0.02538 -0.02557 1.82771 A21 1.82569 -0.00039 0.00000 -0.02244 -0.02211 1.80359 A22 2.22768 -0.00054 0.00000 0.05643 0.05201 2.27969 A23 1.94293 0.00036 0.00000 0.02094 0.01599 1.95892 A24 1.89113 -0.00067 0.00000 0.01698 0.01561 1.90673 A25 1.90206 0.00225 0.00000 0.02418 0.02357 1.92563 A26 1.71461 -0.00027 0.00000 -0.02508 -0.02523 1.68939 A27 1.83374 -0.00019 0.00000 -0.01059 -0.01048 1.82326 A28 2.18680 -0.00091 0.00000 0.01093 0.01109 2.19789 A29 1.87267 -0.00077 0.00000 -0.00277 -0.00220 1.87047 A30 1.92065 0.00019 0.00000 -0.00071 -0.00106 1.91958 A31 1.92991 0.00023 0.00000 0.00150 0.00172 1.93164 A32 1.89420 0.00036 0.00000 -0.00335 -0.00350 1.89070 A33 1.96121 -0.00089 0.00000 0.00329 0.00313 1.96434 A34 1.84218 -0.00018 0.00000 -0.00091 -0.00093 1.84125 A35 1.92325 -0.00049 0.00000 0.00040 0.00052 1.92378 A36 1.90894 0.00105 0.00000 -0.00130 -0.00133 1.90761 A37 1.96309 -0.00093 0.00000 0.00569 0.00591 1.96900 A38 1.93067 0.00030 0.00000 0.00323 0.00294 1.93361 A39 1.89392 0.00031 0.00000 -0.00547 -0.00533 1.88859 A40 1.92265 -0.00049 0.00000 -0.00005 0.00006 1.92271 A41 1.90861 0.00109 0.00000 -0.00162 -0.00189 1.90672 A42 1.84053 -0.00019 0.00000 -0.00247 -0.00244 1.83809 A43 1.88048 0.00043 0.00000 -0.00335 -0.00272 1.87775 A44 1.87975 0.00058 0.00000 -0.00386 -0.00407 1.87568 A45 1.85502 0.00021 0.00000 -0.00011 -0.00062 1.85440 A46 1.89953 0.00033 0.00000 -0.00645 -0.00636 1.89317 A47 1.88028 -0.00044 0.00000 0.00087 0.00100 1.88127 A48 1.90776 0.00032 0.00000 0.00290 0.00310 1.91086 A49 1.88161 -0.00037 0.00000 0.00248 0.00250 1.88412 A50 2.03171 -0.00005 0.00000 0.00032 0.00030 2.03202 D1 -1.08989 0.00208 0.00000 0.00905 0.00955 -1.08033 D2 -2.93549 0.00059 0.00000 0.06343 0.06439 -2.87109 D3 0.70214 0.00145 0.00000 -0.07182 -0.07252 0.62962 D4 1.95227 0.00110 0.00000 -0.01378 -0.01357 1.93870 D5 0.10667 -0.00039 0.00000 0.04060 0.04127 0.14794 D6 -2.53889 0.00047 0.00000 -0.09465 -0.09565 -2.63454 D7 0.01536 0.00015 0.00000 0.02154 0.02125 0.03661 D8 3.05212 -0.00101 0.00000 -0.00689 -0.00677 3.04535 D9 -3.02355 0.00119 0.00000 0.04367 0.04338 -2.98018 D10 0.01321 0.00003 0.00000 0.01524 0.01536 0.02856 D11 -2.99639 0.00042 0.00000 0.01983 0.02124 -2.97514 D12 0.98658 0.00051 0.00000 0.00766 0.00784 0.99442 D13 -1.01155 0.00043 0.00000 0.00904 0.00989 -1.00166 D14 -0.87031 -0.00004 0.00000 0.01934 0.02013 -0.85018 D15 3.11266 0.00006 0.00000 0.00717 0.00672 3.11938 D16 1.11453 -0.00003 0.00000 0.00855 0.00878 1.12331 D17 1.19886 -0.00054 0.00000 0.00866 0.00888 1.20775 D18 -1.10135 -0.00045 0.00000 -0.00351 -0.00453 -1.10588 D19 -3.09948 -0.00053 0.00000 -0.00213 -0.00247 -3.10195 D20 -0.65924 -0.00153 0.00000 0.07431 0.07513 -0.58411 D21 -2.81741 -0.00044 0.00000 0.06782 0.06849 -2.74892 D22 1.45465 -0.00055 0.00000 0.07217 0.07287 1.52752 D23 1.15183 -0.00217 0.00000 -0.00832 -0.00860 1.14323 D24 -1.00634 -0.00108 0.00000 -0.01480 -0.01524 -1.02158 D25 -3.01747 -0.00118 0.00000 -0.01046 -0.01086 -3.02833 D26 2.96528 -0.00066 0.00000 -0.06085 -0.06061 2.90468 D27 0.80712 0.00043 0.00000 -0.06733 -0.06725 0.73987 D28 -1.20401 0.00032 0.00000 -0.06299 -0.06287 -1.26688 D29 1.13875 -0.00199 0.00000 0.03790 0.03832 1.17707 D30 -1.90181 -0.00090 0.00000 0.06621 0.06648 -1.83533 D31 3.02586 -0.00050 0.00000 0.02408 0.02442 3.05028 D32 -0.01470 0.00060 0.00000 0.05239 0.05257 0.03788 D33 -0.73377 -0.00172 0.00000 0.02905 0.02899 -0.70477 D34 2.50886 -0.00063 0.00000 0.05736 0.05715 2.56601 D35 -0.98826 -0.00041 0.00000 -0.00486 -0.00450 -0.99276 D36 2.99372 -0.00031 0.00000 -0.01499 -0.01417 2.97955 D37 1.01398 -0.00037 0.00000 -0.00239 -0.00171 1.01227 D38 -3.11015 -0.00002 0.00000 -0.00163 -0.00180 -3.11195 D39 0.87183 0.00008 0.00000 -0.01175 -0.01147 0.86036 D40 -1.10791 0.00002 0.00000 0.00085 0.00099 -1.10692 D41 1.10570 0.00045 0.00000 0.01054 0.01000 1.11571 D42 -1.19550 0.00055 0.00000 0.00042 0.00034 -1.19517 D43 3.10794 0.00049 0.00000 0.01302 0.01279 3.12073 D44 2.86259 0.00063 0.00000 -0.01772 -0.01737 2.84521 D45 -1.40774 0.00075 0.00000 -0.01992 -0.01955 -1.42729 D46 0.70556 0.00174 0.00000 -0.02174 -0.02162 0.68395 D47 0.97010 0.00089 0.00000 -0.02836 -0.02869 0.94141 D48 2.98296 0.00101 0.00000 -0.03055 -0.03087 2.95210 D49 -1.18692 0.00200 0.00000 -0.03237 -0.03293 -1.21986 D50 -0.88244 -0.00059 0.00000 -0.01024 -0.01025 -0.89269 D51 1.13042 -0.00047 0.00000 -0.01243 -0.01243 1.11799 D52 -3.03946 0.00052 0.00000 -0.01425 -0.01450 -3.05396 D53 -0.00199 -0.00003 0.00000 -0.00388 -0.00369 -0.00568 D54 2.01238 0.00106 0.00000 -0.00873 -0.00905 2.00333 D55 -1.97884 -0.00051 0.00000 -0.00191 -0.00185 -1.98068 D56 -1.92899 -0.00071 0.00000 0.10583 0.10800 -1.82099 D57 0.08538 0.00038 0.00000 0.10098 0.10264 0.18802 D58 2.37735 -0.00119 0.00000 0.10780 0.10984 2.48719 D59 1.95095 0.00036 0.00000 -0.03402 -0.03426 1.91669 D60 -2.31786 0.00145 0.00000 -0.03887 -0.03962 -2.35748 D61 -0.02590 -0.00012 0.00000 -0.03205 -0.03242 -0.05831 D62 1.82038 0.00199 0.00000 0.00845 0.00798 1.82836 D63 -2.68342 0.00095 0.00000 -0.09122 -0.08977 -2.77319 D64 -0.15097 -0.00027 0.00000 0.04064 0.04093 -0.11004 D65 -1.82956 -0.00164 0.00000 -0.01009 -0.00962 -1.83918 D66 0.19304 0.00048 0.00000 0.01118 0.01123 0.20427 D67 2.62374 -0.00132 0.00000 0.02324 0.02373 2.64747 D68 -0.02929 -0.00011 0.00000 -0.03084 -0.03042 -0.05971 D69 2.13333 -0.00075 0.00000 -0.02259 -0.02225 2.11109 D70 -2.13475 -0.00064 0.00000 -0.02653 -0.02623 -2.16098 D71 -2.19002 0.00060 0.00000 -0.03544 -0.03531 -2.22533 D72 -0.02740 -0.00005 0.00000 -0.02719 -0.02714 -0.05453 D73 1.98770 0.00007 0.00000 -0.03113 -0.03112 1.95659 D74 2.07554 0.00049 0.00000 -0.03383 -0.03372 2.04182 D75 -2.04503 -0.00016 0.00000 -0.02557 -0.02554 -2.07057 D76 -0.02993 -0.00005 0.00000 -0.02951 -0.02952 -0.05945 D77 0.26724 0.00065 0.00000 -0.03406 -0.03387 0.23337 D78 -1.78560 -0.00001 0.00000 -0.03411 -0.03394 -1.81954 D79 2.28022 0.00012 0.00000 -0.03084 -0.03081 2.24941 D80 -0.28335 -0.00078 0.00000 0.01430 0.01435 -0.26900 D81 1.76402 -0.00011 0.00000 0.00813 0.00811 1.77212 D82 -2.29543 -0.00021 0.00000 0.01218 0.01232 -2.28311 Item Value Threshold Converged? Maximum Force 0.045245 0.000450 NO RMS Force 0.005134 0.000300 NO Maximum Displacement 0.143781 0.001800 NO RMS Displacement 0.030163 0.001200 NO Predicted change in Energy= 7.199941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671686 0.719730 1.476247 2 6 0 -1.067571 1.395547 0.296828 3 6 0 -0.896329 -1.306360 0.205129 4 6 0 -0.604067 -0.649408 1.447969 5 1 0 -0.322083 1.289139 2.334081 6 1 0 -0.225771 -1.227762 2.283729 7 6 0 0.659245 0.682493 -0.963054 8 1 0 0.386208 1.358591 -1.743466 9 6 0 0.589060 -0.754351 -0.900433 10 1 0 0.383581 -1.416935 -1.731117 11 1 0 -0.760027 -2.388638 0.151808 12 1 0 -0.897200 2.458242 0.193194 13 6 0 -2.047998 -0.758831 -0.616053 14 1 0 -1.993487 -1.125215 -1.657761 15 1 0 -2.994602 -1.168950 -0.206617 16 6 0 -2.109088 0.783425 -0.595336 17 1 0 -2.028277 1.182205 -1.624355 18 1 0 -3.109728 1.105772 -0.233197 19 8 0 1.777587 1.119613 -0.253169 20 8 0 1.743675 -1.201637 -0.194668 21 6 0 2.361539 -0.040923 0.406621 22 1 0 2.104573 -0.000531 1.473330 23 1 0 3.430542 -0.062466 0.162567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415797 0.000000 3 C 2.402342 2.708881 0.000000 4 C 1.371098 2.392029 1.435847 0.000000 5 H 1.087349 2.171975 3.405703 2.150041 0.000000 6 H 2.154899 3.396785 2.185499 1.084479 2.519247 7 C 2.779021 2.253363 2.782085 3.030338 3.493154 8 H 3.448744 2.505522 3.541735 3.898456 4.139189 9 C 3.067736 2.966466 1.932190 2.636201 3.932953 10 H 3.995761 3.758784 2.323670 3.416304 4.934231 11 H 3.379925 3.799431 1.092130 2.174691 4.298856 12 H 2.172443 1.081244 3.764622 3.364205 2.506184 13 C 2.908281 2.536914 1.516730 2.521329 3.984502 14 H 3.869494 3.321443 2.169546 3.435468 4.955553 15 H 3.434397 3.247083 2.142701 2.953344 4.431671 16 C 2.522229 1.501802 2.545336 2.914309 3.468519 17 H 3.415838 2.158567 3.289570 3.849981 4.311815 18 H 3.002544 2.129624 3.302975 3.490747 3.794140 19 O 3.024852 2.910939 3.639397 3.419880 3.336348 20 O 3.509641 3.858761 2.672157 2.918065 4.106811 21 C 3.305019 3.719449 3.500805 3.201480 3.561741 22 H 2.868171 3.660013 3.509834 2.785393 2.879723 23 H 4.377883 4.730418 4.502321 4.274907 4.541421 6 7 8 9 10 6 H 0.000000 7 C 3.869616 0.000000 8 H 4.825146 1.068036 0.000000 9 C 3.320686 1.439919 2.283939 0.000000 10 H 4.065229 2.252445 2.775555 1.082254 0.000000 11 H 2.485588 3.562176 4.352889 2.366039 2.407790 12 H 4.290429 2.629204 2.570412 3.704827 4.512246 13 C 3.456753 3.086583 3.417586 2.652351 2.754822 14 H 4.320958 3.284420 3.440870 2.716733 2.396025 15 H 3.724474 4.165409 4.492242 3.673677 3.714527 16 C 3.985069 2.794472 2.806336 3.120552 3.513542 17 H 4.932553 2.812438 2.423847 3.335380 3.547391 18 H 4.483023 3.862255 3.816595 4.193601 4.561909 19 O 3.994930 1.394883 2.052810 2.311556 3.249871 20 O 3.165731 2.305721 3.285766 1.425239 2.063222 21 C 3.409735 2.301552 3.237815 2.314963 3.221126 22 H 2.755603 2.914011 3.892013 2.915437 3.903395 23 H 4.384731 3.082543 3.862684 3.111703 3.834657 11 12 13 14 15 11 H 0.000000 12 H 4.848998 0.000000 13 C 2.214668 3.511236 0.000000 14 H 2.528281 4.179599 1.105606 0.000000 15 H 2.570883 4.208975 1.109907 1.763508 0.000000 16 C 3.527064 2.212570 1.543605 2.187468 2.178762 17 H 4.184989 2.492206 2.187391 2.307924 2.910617 18 H 4.228502 2.627978 2.179585 2.872747 2.277788 19 O 4.348715 3.024178 4.277306 4.607943 5.292776 20 O 2.792407 4.529831 3.840629 4.014083 4.738404 21 C 3.914188 4.112269 4.583151 4.940002 5.507881 22 H 3.956691 4.085946 4.710031 5.278517 5.494453 23 H 4.792917 5.008418 5.577238 5.819203 6.530167 16 17 18 19 20 16 C 0.000000 17 H 1.106542 0.000000 18 H 1.111904 1.763717 0.000000 19 O 3.916165 4.045821 4.887375 0.000000 20 O 4.352562 4.685544 5.374117 2.322235 0.000000 21 C 4.655103 4.989127 5.626636 1.457109 1.445877 22 H 4.759087 5.298581 5.596881 2.083852 2.086892 23 H 5.654861 5.877159 6.655564 2.074224 2.066603 21 22 23 21 C 0.000000 22 H 1.097966 0.000000 23 H 1.096719 1.865510 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675102 -0.818427 1.415712 2 6 0 1.119126 -1.370024 0.189716 3 6 0 0.825415 1.319237 0.329873 4 6 0 0.545130 0.543560 1.505212 5 1 0 0.339262 -1.475792 2.214093 6 1 0 0.128271 1.029064 2.380774 7 6 0 -0.619637 -0.626731 -1.035789 8 1 0 -0.304251 -1.219034 -1.866698 9 6 0 -0.616427 0.800791 -0.847270 10 1 0 -0.429225 1.542096 -1.613231 11 1 0 0.640382 2.394895 0.368214 12 1 0 0.999281 -2.426065 -0.009039 13 6 0 2.013114 0.897492 -0.513911 14 1 0 1.957371 1.350973 -1.520693 15 1 0 2.933686 1.311802 -0.052621 16 6 0 2.144624 -0.636403 -0.626104 17 1 0 2.097547 -0.946664 -1.687215 18 1 0 3.153498 -0.944468 -0.274536 19 8 0 -1.727188 -1.173636 -0.387772 20 8 0 -1.800747 1.132762 -0.127210 21 6 0 -2.373568 -0.102482 0.359215 22 1 0 -2.130943 -0.224744 1.423036 23 1 0 -3.438677 -0.107151 0.097845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9480050 1.0791782 0.9973583 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9500090785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.026080 0.002591 -0.010905 Ang= -3.25 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) = -0.970168171523E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220976 0.004610502 0.000474225 2 6 0.028155204 -0.011336027 -0.018502147 3 6 0.030030912 0.011457214 -0.020776676 4 6 -0.002822896 -0.005160511 0.000943577 5 1 -0.000062776 0.000263531 -0.000221848 6 1 -0.000070220 -0.000172466 -0.000278436 7 6 -0.023322497 0.009027114 0.017701413 8 1 -0.000468819 0.000301397 -0.001283796 9 6 -0.028361431 -0.010406064 0.020661401 10 1 0.002684412 0.000765097 -0.001946738 11 1 -0.001631503 -0.000601113 0.001465514 12 1 -0.001198251 0.001605241 0.000933671 13 6 -0.002110621 -0.000753271 0.001207181 14 1 -0.000260623 -0.000107619 0.000017803 15 1 0.000081942 0.000114103 0.000094778 16 6 -0.002311390 -0.000043318 -0.000015669 17 1 -0.000012584 0.000214209 0.000038855 18 1 -0.000000672 -0.000187356 -0.000221774 19 8 0.001289076 0.000591747 0.000863802 20 8 0.000872593 -0.000063461 -0.000554118 21 6 0.000441612 -0.000188073 -0.000581841 22 1 0.000210172 0.000069533 0.000089893 23 1 0.000089335 -0.000000408 -0.000109071 ------------------------------------------------------------------- Cartesian Forces: Max 0.030030912 RMS 0.008601900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030001828 RMS 0.003451256 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 --- -0.05503 0.00138 0.00259 0.00371 0.00523 Eigenvalues --- 0.01047 0.01280 0.01632 0.01715 0.02158 Eigenvalues --- 0.02306 0.02375 0.02778 0.02986 0.03101 Eigenvalues --- 0.03354 0.03491 0.03864 0.04078 0.04175 Eigenvalues --- 0.04497 0.05383 0.05702 0.05876 0.06422 Eigenvalues --- 0.06705 0.06740 0.07026 0.07033 0.07367 Eigenvalues --- 0.07994 0.08531 0.08941 0.09243 0.10156 Eigenvalues --- 0.10270 0.10360 0.12338 0.14645 0.19101 Eigenvalues --- 0.23588 0.24382 0.24409 0.25220 0.25276 Eigenvalues --- 0.25287 0.25972 0.26174 0.26425 0.26658 Eigenvalues --- 0.26905 0.27496 0.28559 0.31282 0.31967 Eigenvalues --- 0.32274 0.33223 0.33341 0.35442 0.37201 Eigenvalues --- 0.43385 0.46839 0.60887 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D63 D6 1 0.61606 0.49516 0.17577 -0.14028 -0.13848 D56 D60 D3 D20 R13 1 0.13686 -0.13286 -0.13093 0.12691 -0.12162 RFO step: Lambda0=1.787756378D-02 Lambda=-9.02369966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.02988996 RMS(Int)= 0.00324700 Iteration 2 RMS(Cart)= 0.00492167 RMS(Int)= 0.00098349 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00098347 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67547 -0.00128 0.00000 -0.04677 -0.04618 2.62929 R2 2.59100 0.00268 0.00000 0.02911 0.02962 2.62062 R3 2.05479 -0.00006 0.00000 0.00262 0.00262 2.05741 R4 4.25824 -0.02949 0.00000 0.23611 0.23507 4.49331 R5 2.04325 0.00130 0.00000 0.00173 0.00173 2.04498 R6 2.83799 0.00123 0.00000 -0.00420 -0.00394 2.83405 R7 2.71336 -0.00115 0.00000 -0.02905 -0.02911 2.68425 R8 3.65131 -0.03000 0.00000 -0.05501 -0.05451 3.59680 R9 2.06383 0.00032 0.00000 0.00619 0.00619 2.07002 R10 2.86620 0.00063 0.00000 0.00506 0.00516 2.87136 R11 2.04937 -0.00015 0.00000 -0.00094 -0.00094 2.04843 R12 2.01830 0.00125 0.00000 -0.00569 -0.00569 2.01260 R13 2.72105 0.00282 0.00000 -0.03756 -0.03777 2.68328 R14 2.63595 0.00159 0.00000 -0.01349 -0.01315 2.62280 R15 2.04516 0.00052 0.00000 0.00400 0.00400 2.04916 R16 2.69331 0.00060 0.00000 0.01163 0.01163 2.70494 R17 2.08929 0.00001 0.00000 -0.00036 -0.00036 2.08893 R18 2.09742 -0.00008 0.00000 0.00033 0.00033 2.09775 R19 2.91699 -0.00081 0.00000 -0.00175 -0.00129 2.91570 R20 2.09106 0.00004 0.00000 0.00013 0.00013 2.09119 R21 2.10119 -0.00013 0.00000 0.00173 0.00173 2.10293 R22 2.75354 0.00026 0.00000 0.00891 0.00848 2.76202 R23 2.73231 0.00032 0.00000 -0.00349 -0.00399 2.72833 R24 2.07486 0.00004 0.00000 -0.00009 -0.00009 2.07477 R25 2.07250 0.00011 0.00000 0.00018 0.00018 2.07268 A1 2.06379 -0.00088 0.00000 0.01072 0.01117 2.07496 A2 2.09110 0.00012 0.00000 0.00741 0.00707 2.09817 A3 2.12155 0.00069 0.00000 -0.02066 -0.02102 2.10054 A4 1.67140 -0.00021 0.00000 -0.05487 -0.05395 1.61745 A5 2.10011 -0.00055 0.00000 0.01354 0.01153 2.11164 A6 2.08776 0.00062 0.00000 0.02978 0.02648 2.11424 A7 1.70790 0.00157 0.00000 -0.00484 -0.00491 1.70298 A8 1.64119 -0.00029 0.00000 -0.05007 -0.04936 1.59182 A9 2.04085 -0.00043 0.00000 -0.00468 -0.00638 2.03447 A10 1.78040 0.00017 0.00000 0.00910 0.00990 1.79030 A11 2.06039 -0.00076 0.00000 -0.00028 0.00016 2.06055 A12 2.04657 0.00044 0.00000 0.00975 0.00861 2.05518 A13 1.73071 0.00149 0.00000 -0.00698 -0.00761 1.72310 A14 1.74244 -0.00004 0.00000 0.00022 0.00043 1.74288 A15 2.01094 -0.00064 0.00000 -0.01124 -0.01084 2.00010 A16 2.05409 -0.00091 0.00000 0.00194 0.00162 2.05571 A17 2.13394 0.00065 0.00000 -0.01393 -0.01404 2.11990 A18 2.08755 0.00014 0.00000 0.00726 0.00700 2.09456 A19 1.58312 -0.00101 0.00000 -0.10384 -0.10050 1.48261 A20 1.82771 0.00197 0.00000 -0.02012 -0.02016 1.80755 A21 1.80359 -0.00014 0.00000 -0.02501 -0.02458 1.77900 A22 2.27969 -0.00040 0.00000 0.05163 0.04550 2.32519 A23 1.95892 0.00043 0.00000 0.01647 0.01042 1.96934 A24 1.90673 -0.00051 0.00000 0.01729 0.01552 1.92225 A25 1.92563 0.00128 0.00000 0.01757 0.01679 1.94242 A26 1.68939 0.00057 0.00000 -0.01348 -0.01355 1.67583 A27 1.82326 0.00034 0.00000 -0.00635 -0.00619 1.81707 A28 2.19789 -0.00107 0.00000 0.00677 0.00686 2.20475 A29 1.87047 -0.00058 0.00000 -0.00120 -0.00059 1.86989 A30 1.91958 -0.00007 0.00000 -0.00552 -0.00574 1.91385 A31 1.93164 0.00012 0.00000 0.00347 0.00368 1.93532 A32 1.89070 0.00018 0.00000 -0.00585 -0.00604 1.88467 A33 1.96434 -0.00039 0.00000 0.00291 0.00283 1.96717 A34 1.84125 -0.00010 0.00000 -0.00087 -0.00087 1.84039 A35 1.92378 -0.00049 0.00000 0.00105 0.00111 1.92489 A36 1.90761 0.00073 0.00000 -0.00116 -0.00121 1.90640 A37 1.96900 -0.00061 0.00000 0.00610 0.00610 1.97510 A38 1.93361 0.00021 0.00000 0.00289 0.00263 1.93624 A39 1.88859 0.00023 0.00000 -0.00719 -0.00697 1.88161 A40 1.92271 -0.00035 0.00000 0.00285 0.00308 1.92579 A41 1.90672 0.00073 0.00000 -0.00304 -0.00331 1.90341 A42 1.83809 -0.00015 0.00000 -0.00253 -0.00252 1.83557 A43 1.87775 0.00016 0.00000 -0.00425 -0.00378 1.87397 A44 1.87568 0.00059 0.00000 -0.00332 -0.00365 1.87203 A45 1.85440 0.00019 0.00000 0.00069 -0.00004 1.85436 A46 1.89317 0.00026 0.00000 -0.00776 -0.00762 1.88556 A47 1.88127 -0.00038 0.00000 0.00124 0.00142 1.88269 A48 1.91086 0.00026 0.00000 0.00340 0.00373 1.91459 A49 1.88412 -0.00025 0.00000 0.00250 0.00247 1.88659 A50 2.03202 -0.00007 0.00000 0.00001 -0.00001 2.03200 D1 -1.08033 0.00155 0.00000 0.00128 0.00186 -1.07847 D2 -2.87109 -0.00005 0.00000 0.03796 0.03886 -2.83224 D3 0.62962 0.00120 0.00000 -0.08390 -0.08447 0.54514 D4 1.93870 0.00095 0.00000 -0.02313 -0.02281 1.91589 D5 0.14794 -0.00064 0.00000 0.01355 0.01418 0.16212 D6 -2.63454 0.00060 0.00000 -0.10831 -0.10915 -2.74369 D7 0.03661 0.00034 0.00000 0.03226 0.03212 0.06873 D8 3.04535 -0.00066 0.00000 -0.00818 -0.00775 3.03760 D9 -2.98018 0.00099 0.00000 0.05500 0.05475 -2.92543 D10 0.02856 -0.00001 0.00000 0.01456 0.01488 0.04344 D11 -2.97514 0.00016 0.00000 0.02468 0.02619 -2.94896 D12 0.99442 0.00046 0.00000 0.01306 0.01315 1.00757 D13 -1.00166 0.00032 0.00000 0.01155 0.01276 -0.98890 D14 -0.85018 -0.00013 0.00000 0.02531 0.02610 -0.82408 D15 3.11938 0.00016 0.00000 0.01369 0.01307 3.13245 D16 1.12331 0.00003 0.00000 0.01218 0.01267 1.13598 D17 1.20775 -0.00039 0.00000 0.01011 0.01030 1.21805 D18 -1.10588 -0.00009 0.00000 -0.00151 -0.00273 -1.10861 D19 -3.10195 -0.00023 0.00000 -0.00302 -0.00312 -3.10507 D20 -0.58411 -0.00138 0.00000 0.08201 0.08275 -0.50135 D21 -2.74892 -0.00063 0.00000 0.07153 0.07206 -2.67685 D22 1.52752 -0.00069 0.00000 0.07711 0.07765 1.60517 D23 1.14323 -0.00170 0.00000 -0.00630 -0.00654 1.13669 D24 -1.02158 -0.00095 0.00000 -0.01678 -0.01723 -1.03881 D25 -3.02833 -0.00100 0.00000 -0.01120 -0.01164 -3.03998 D26 2.90468 -0.00014 0.00000 -0.03918 -0.03862 2.86606 D27 0.73987 0.00061 0.00000 -0.04966 -0.04931 0.69056 D28 -1.26688 0.00055 0.00000 -0.04408 -0.04372 -1.31060 D29 1.17707 -0.00159 0.00000 0.02983 0.03032 1.20739 D30 -1.83533 -0.00066 0.00000 0.07082 0.07125 -1.76408 D31 3.05028 0.00001 0.00000 0.02704 0.02744 3.07772 D32 0.03788 0.00093 0.00000 0.06803 0.06837 0.10625 D33 -0.70477 -0.00181 0.00000 0.02022 0.02024 -0.68453 D34 2.56601 -0.00089 0.00000 0.06121 0.06117 2.62717 D35 -0.99276 -0.00031 0.00000 0.00093 0.00122 -0.99154 D36 2.97955 -0.00003 0.00000 -0.00760 -0.00692 2.97263 D37 1.01227 -0.00021 0.00000 0.00420 0.00490 1.01717 D38 -3.11195 -0.00006 0.00000 0.00075 0.00058 -3.11136 D39 0.86036 0.00022 0.00000 -0.00777 -0.00756 0.85280 D40 -1.10692 0.00003 0.00000 0.00403 0.00426 -1.10266 D41 1.11571 0.00020 0.00000 0.01447 0.01395 1.12966 D42 -1.19517 0.00049 0.00000 0.00595 0.00581 -1.18936 D43 3.12073 0.00030 0.00000 0.01774 0.01763 3.13837 D44 2.84521 0.00100 0.00000 -0.01103 -0.01064 2.83457 D45 -1.42729 0.00105 0.00000 -0.01354 -0.01315 -1.44043 D46 0.68395 0.00183 0.00000 -0.01714 -0.01699 0.66696 D47 0.94141 0.00066 0.00000 -0.02545 -0.02582 0.91559 D48 2.95210 0.00071 0.00000 -0.02795 -0.02832 2.92377 D49 -1.21986 0.00150 0.00000 -0.03156 -0.03217 -1.25202 D50 -0.89269 -0.00083 0.00000 -0.01412 -0.01407 -0.90676 D51 1.11799 -0.00078 0.00000 -0.01662 -0.01658 1.10142 D52 -3.05396 0.00000 0.00000 -0.02023 -0.02042 -3.07438 D53 -0.00568 -0.00008 0.00000 -0.00839 -0.00812 -0.01379 D54 2.00333 0.00118 0.00000 -0.00567 -0.00606 1.99728 D55 -1.98068 -0.00080 0.00000 -0.00898 -0.00886 -1.98954 D56 -1.82099 -0.00033 0.00000 0.13144 0.13379 -1.68720 D57 0.18802 0.00092 0.00000 0.13416 0.13585 0.32386 D58 2.48719 -0.00105 0.00000 0.13086 0.13304 2.62023 D59 1.91669 0.00048 0.00000 -0.03915 -0.03929 1.87741 D60 -2.35748 0.00174 0.00000 -0.03643 -0.03723 -2.39471 D61 -0.05831 -0.00024 0.00000 -0.03973 -0.04003 -0.09834 D62 1.82836 0.00194 0.00000 0.02867 0.02812 1.85648 D63 -2.77319 0.00087 0.00000 -0.09360 -0.09143 -2.86461 D64 -0.11004 -0.00002 0.00000 0.05629 0.05646 -0.05358 D65 -1.83918 -0.00090 0.00000 -0.00904 -0.00853 -1.84771 D66 0.20427 0.00046 0.00000 0.00738 0.00735 0.21162 D67 2.64747 -0.00165 0.00000 0.01071 0.01118 2.65865 D68 -0.05971 -0.00016 0.00000 -0.03296 -0.03254 -0.09225 D69 2.11109 -0.00060 0.00000 -0.02254 -0.02218 2.08891 D70 -2.16098 -0.00056 0.00000 -0.02573 -0.02538 -2.18636 D71 -2.22533 0.00033 0.00000 -0.04038 -0.04027 -2.26560 D72 -0.05453 -0.00011 0.00000 -0.02996 -0.02990 -0.08444 D73 1.95659 -0.00007 0.00000 -0.03315 -0.03311 1.92348 D74 2.04182 0.00030 0.00000 -0.03926 -0.03916 2.00266 D75 -2.07057 -0.00014 0.00000 -0.02884 -0.02879 -2.09936 D76 -0.05945 -0.00010 0.00000 -0.03203 -0.03200 -0.09145 D77 0.23337 0.00033 0.00000 -0.05107 -0.05069 0.18268 D78 -1.81954 -0.00020 0.00000 -0.05150 -0.05120 -1.87074 D79 2.24941 -0.00004 0.00000 -0.04726 -0.04717 2.20224 D80 -0.26900 -0.00060 0.00000 0.02709 0.02714 -0.24186 D81 1.77212 -0.00006 0.00000 0.02006 0.02005 1.79217 D82 -2.28311 -0.00014 0.00000 0.02413 0.02434 -2.25878 Item Value Threshold Converged? Maximum Force 0.030002 0.000450 NO RMS Force 0.003451 0.000300 NO Maximum Displacement 0.134713 0.001800 NO RMS Displacement 0.031062 0.001200 NO Predicted change in Energy= 4.326919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691458 0.746903 1.471650 2 6 0 -1.138858 1.420489 0.339394 3 6 0 -0.880951 -1.286511 0.204169 4 6 0 -0.595487 -0.636038 1.434232 5 1 0 -0.293741 1.303257 2.318785 6 1 0 -0.163318 -1.195605 2.255895 7 6 0 0.686249 0.650727 -0.975968 8 1 0 0.349773 1.364643 -1.691079 9 6 0 0.584811 -0.763050 -0.891394 10 1 0 0.364064 -1.441182 -1.708259 11 1 0 -0.747544 -2.372533 0.152473 12 1 0 -0.965101 2.481611 0.217344 13 6 0 -2.032995 -0.750449 -0.629012 14 1 0 -1.966271 -1.110905 -1.671873 15 1 0 -2.974904 -1.179379 -0.227631 16 6 0 -2.123055 0.789570 -0.599990 17 1 0 -2.014001 1.200568 -1.621642 18 1 0 -3.144308 1.087732 -0.273627 19 8 0 1.776805 1.096270 -0.242129 20 8 0 1.736283 -1.226624 -0.178589 21 6 0 2.371598 -0.070158 0.407435 22 1 0 2.134564 -0.020591 1.478316 23 1 0 3.435941 -0.095995 0.143778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391363 0.000000 3 C 2.403578 2.722619 0.000000 4 C 1.386772 2.392327 1.420443 0.000000 5 H 1.088736 2.155448 3.394600 2.152754 0.000000 6 H 2.160396 3.386533 2.175509 1.083982 2.503053 7 C 2.810367 2.377756 2.757124 3.017893 3.498795 8 H 3.386535 2.518325 3.483571 3.829336 4.061636 9 C 3.081039 3.041993 1.903346 2.611086 3.917490 10 H 4.001708 3.826332 2.287218 3.382934 4.917492 11 H 3.387367 3.817733 1.095405 2.163664 4.290719 12 H 2.158096 1.082158 3.769085 3.367071 2.501060 13 C 2.907674 2.539737 1.519461 2.517239 3.991518 14 H 3.867601 3.337329 2.174464 3.428182 4.954885 15 H 3.436894 3.232939 2.140693 2.952732 4.453801 16 C 2.518528 1.499714 2.549433 2.916142 3.482745 17 H 3.394611 2.158680 3.286785 3.837143 4.300791 18 H 3.029625 2.123288 3.314832 3.519183 3.859117 19 O 3.025132 2.990716 3.597290 3.382137 3.299740 20 O 3.537234 3.942328 2.645751 2.896055 4.093674 21 C 3.344018 3.814442 3.478492 3.190318 3.555778 22 H 2.928394 3.753552 3.509890 2.798910 2.890610 23 H 4.416916 4.823565 4.478451 4.267239 4.538621 6 7 8 9 10 6 H 0.000000 7 C 3.817806 0.000000 8 H 4.732519 1.065024 0.000000 9 C 3.263775 1.419933 2.285130 0.000000 10 H 4.006614 2.239673 2.805914 1.084370 0.000000 11 H 2.480093 3.531182 4.309208 2.335651 2.359113 12 H 4.280241 2.739175 2.572662 3.762892 4.567595 13 C 3.466489 3.078630 3.358450 2.630953 2.718047 14 H 4.322635 3.259371 3.390099 2.690385 2.353905 15 H 3.751424 4.160930 4.434772 3.644925 3.661899 16 C 3.992189 2.837749 2.763342 3.134977 3.519982 17 H 4.919549 2.830295 2.370479 3.338096 3.555494 18 H 4.527517 3.918855 3.780801 4.208724 4.556561 19 O 3.906007 1.387927 2.051317 2.302057 3.253311 20 O 3.088067 2.294086 3.305253 1.431390 2.066133 21 C 3.333052 2.296494 3.248106 2.315096 3.222741 22 H 2.695468 2.927763 3.892225 2.927201 3.912417 23 H 4.315651 3.061410 3.876157 3.105718 3.830925 11 12 13 14 15 11 H 0.000000 12 H 4.859450 0.000000 13 C 2.212298 3.507552 0.000000 14 H 2.530857 4.180628 1.105414 0.000000 15 H 2.555235 4.200018 1.110081 1.762913 0.000000 16 C 3.529466 2.207236 1.542923 2.187538 2.177398 17 H 4.185505 2.474496 2.189096 2.312512 2.920744 18 H 4.230777 2.633039 2.177206 2.859523 2.273897 19 O 4.308207 3.106177 4.251427 4.574540 5.268541 20 O 2.755377 4.604915 3.825843 3.994020 4.711678 21 C 3.885227 4.204905 4.575747 4.921767 5.497160 22 H 3.949182 4.178396 4.726740 5.284820 5.509964 23 H 4.762798 5.100846 5.561904 5.788827 6.512341 16 17 18 19 20 16 C 0.000000 17 H 1.106609 0.000000 18 H 1.112822 1.762802 0.000000 19 O 3.928236 4.035362 4.921222 0.000000 20 O 4.374597 4.694496 5.402355 2.324116 0.000000 21 C 4.685717 4.996537 5.677128 1.461597 1.443768 22 H 4.806562 5.320861 5.671347 2.082139 2.087697 23 H 5.678014 5.873640 6.698889 2.079218 2.066659 21 22 23 21 C 0.000000 22 H 1.097920 0.000000 23 H 1.096817 1.865545 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708562 -0.905611 1.361344 2 6 0 1.223288 -1.377010 0.157712 3 6 0 0.772581 1.296974 0.401287 4 6 0 0.513441 0.458387 1.518103 5 1 0 0.337374 -1.604031 2.109525 6 1 0 0.027593 0.862895 2.398637 7 6 0 -0.629424 -0.554274 -1.084983 8 1 0 -0.229701 -1.133077 -1.884660 9 6 0 -0.632051 0.836286 -0.797672 10 1 0 -0.446685 1.638347 -1.503502 11 1 0 0.561864 2.367313 0.500706 12 1 0 1.128934 -2.419038 -0.118590 13 6 0 1.974807 0.967077 -0.467379 14 1 0 1.900446 1.468123 -1.449908 15 1 0 2.876036 1.397960 0.016777 16 6 0 2.175547 -0.551193 -0.654921 17 1 0 2.114425 -0.817708 -1.727217 18 1 0 3.209827 -0.821844 -0.346077 19 8 0 -1.697563 -1.174909 -0.452343 20 8 0 -1.826353 1.111953 -0.058396 21 6 0 -2.386483 -0.157817 0.339604 22 1 0 -2.165271 -0.344203 1.398732 23 1 0 -3.445125 -0.167994 0.052929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540829 1.0741010 0.9913186 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.8967763422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 -0.028847 0.001487 -0.011539 Ang= -3.56 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) = -0.539127009171E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 -0.000431767 0.006082395 0.001146970 2 6 0.015618496 -0.005299680 -0.010458219 3 6 0.013523962 0.005451154 -0.008149896 4 6 -0.002238921 -0.007367685 -0.000353776 5 1 -0.000195423 0.000200670 -0.000047129 6 1 -0.000218477 -0.000172405 -0.000033319 7 6 -0.010100154 0.003911798 0.007368746 8 1 -0.001433079 0.000688989 -0.000849805 9 6 -0.012219171 -0.004970121 0.008617465 10 1 0.002170446 0.000408103 -0.001263015 11 1 -0.001197119 -0.000292576 0.001174675 12 1 -0.001951678 0.001655209 0.001366042 13 6 -0.001314885 -0.000521591 0.000976163 14 1 -0.000260617 -0.000044747 0.000046732 15 1 0.000131501 0.000082085 0.000209402 16 6 -0.002416944 -0.000230038 -0.000093221 17 1 0.000138064 0.000020260 0.000053894 18 1 0.000018988 -0.000100388 -0.000289594 19 8 0.001690515 0.000628798 0.001579841 20 8 -0.000105481 -0.000386430 -0.000653679 21 6 0.000563650 0.000252531 -0.000331668 22 1 0.000166302 0.000004072 0.000094489 23 1 0.000061792 -0.000000403 -0.000111097 ------------------------------------------------------------------- Cartesian Forces: Max 0.015618496 RMS 0.004197006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013087723 RMS 0.001554748 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06122 0.00136 0.00366 0.00454 0.00851 Eigenvalues --- 0.01044 0.01303 0.01614 0.01774 0.02146 Eigenvalues --- 0.02293 0.02364 0.02756 0.02986 0.03100 Eigenvalues --- 0.03348 0.03463 0.03881 0.04010 0.04163 Eigenvalues --- 0.04441 0.05376 0.05699 0.05845 0.06422 Eigenvalues --- 0.06694 0.06728 0.07019 0.07022 0.07345 Eigenvalues --- 0.08033 0.08531 0.08939 0.09232 0.10125 Eigenvalues --- 0.10232 0.10322 0.12272 0.14597 0.19028 Eigenvalues --- 0.23580 0.24375 0.24396 0.25219 0.25275 Eigenvalues --- 0.25286 0.25966 0.26172 0.26423 0.26645 Eigenvalues --- 0.26902 0.27491 0.28541 0.31268 0.31948 Eigenvalues --- 0.32254 0.33181 0.33314 0.35399 0.37153 Eigenvalues --- 0.43360 0.46819 0.60832 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D56 D6 1 -0.59759 -0.50754 -0.19030 -0.15138 0.14076 D63 D60 D3 D20 R13 1 0.13897 0.13505 0.13416 -0.12908 0.12067 RFO step: Lambda0=3.632317216D-03 Lambda=-2.19944504D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02966912 RMS(Int)= 0.00092342 Iteration 2 RMS(Cart)= 0.00089159 RMS(Int)= 0.00046499 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00046499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62929 -0.00015 0.00000 -0.02724 -0.02721 2.60209 R2 2.62062 0.00505 0.00000 0.03200 0.03209 2.65271 R3 2.05741 -0.00001 0.00000 0.00017 0.00017 2.05758 R4 4.49331 -0.01309 0.00000 0.08545 0.08508 4.57838 R5 2.04498 0.00116 0.00000 0.00716 0.00716 2.05214 R6 2.83405 0.00147 0.00000 0.00539 0.00525 2.83930 R7 2.68425 -0.00174 0.00000 -0.03111 -0.03102 2.65323 R8 3.59680 -0.01131 0.00000 0.05177 0.05194 3.64874 R9 2.07002 0.00009 0.00000 0.00199 0.00199 2.07200 R10 2.87136 0.00052 0.00000 0.00102 0.00133 2.87270 R11 2.04843 -0.00002 0.00000 -0.00063 -0.00063 2.04780 R12 2.01260 0.00149 0.00000 0.00314 0.00314 2.01574 R13 2.68328 0.00212 0.00000 -0.02522 -0.02521 2.65808 R14 2.62280 0.00221 0.00000 -0.00030 -0.00016 2.62264 R15 2.04916 0.00025 0.00000 -0.00061 -0.00061 2.04855 R16 2.70494 -0.00004 0.00000 0.00016 0.00022 2.70515 R17 2.08893 -0.00005 0.00000 -0.00083 -0.00083 2.08810 R18 2.09775 -0.00007 0.00000 0.00115 0.00115 2.09890 R19 2.91570 -0.00005 0.00000 -0.00280 -0.00254 2.91317 R20 2.09119 -0.00003 0.00000 0.00026 0.00026 2.09145 R21 2.10293 -0.00013 0.00000 -0.00079 -0.00079 2.10214 R22 2.76202 0.00026 0.00000 0.00337 0.00315 2.76516 R23 2.72833 0.00081 0.00000 0.00018 -0.00007 2.72825 R24 2.07477 0.00006 0.00000 -0.00008 -0.00008 2.07469 R25 2.07268 0.00009 0.00000 0.00092 0.00092 2.07360 A1 2.07496 -0.00081 0.00000 0.00512 0.00498 2.07994 A2 2.09817 0.00018 0.00000 0.00666 0.00668 2.10485 A3 2.10054 0.00062 0.00000 -0.01419 -0.01421 2.08633 A4 1.61745 0.00014 0.00000 -0.02841 -0.02800 1.58944 A5 2.11164 -0.00026 0.00000 0.00280 0.00295 2.11459 A6 2.11424 -0.00003 0.00000 0.01679 0.01585 2.13009 A7 1.70298 0.00117 0.00000 0.02824 0.02817 1.73116 A8 1.59182 -0.00005 0.00000 -0.02305 -0.02296 1.56886 A9 2.03447 0.00001 0.00000 -0.01395 -0.01351 2.02096 A10 1.79030 0.00038 0.00000 -0.00306 -0.00275 1.78755 A11 2.06055 -0.00067 0.00000 0.00213 0.00218 2.06272 A12 2.05518 0.00019 0.00000 0.00727 0.00702 2.06220 A13 1.72310 0.00106 0.00000 0.00407 0.00389 1.72698 A14 1.74288 -0.00022 0.00000 -0.00567 -0.00571 1.73717 A15 2.00010 -0.00025 0.00000 -0.00679 -0.00665 1.99345 A16 2.05571 -0.00053 0.00000 -0.00085 -0.00111 2.05459 A17 2.11990 0.00036 0.00000 -0.01513 -0.01526 2.10465 A18 2.09456 0.00010 0.00000 0.00984 0.00953 2.10409 A19 1.48261 -0.00112 0.00000 -0.09319 -0.09206 1.39055 A20 1.80755 0.00143 0.00000 0.00036 0.00041 1.80796 A21 1.77900 0.00006 0.00000 -0.01554 -0.01537 1.76363 A22 2.32519 -0.00028 0.00000 0.02182 0.01827 2.34346 A23 1.96934 0.00059 0.00000 0.01418 0.01099 1.98033 A24 1.92225 -0.00045 0.00000 0.00856 0.00765 1.92990 A25 1.94242 0.00015 0.00000 -0.00190 -0.00225 1.94017 A26 1.67583 0.00081 0.00000 -0.00292 -0.00297 1.67286 A27 1.81707 0.00039 0.00000 -0.01172 -0.01144 1.80563 A28 2.20475 -0.00068 0.00000 0.01305 0.01309 2.21784 A29 1.86989 -0.00015 0.00000 0.00413 0.00423 1.87412 A30 1.91385 -0.00021 0.00000 -0.00643 -0.00657 1.90727 A31 1.93532 0.00003 0.00000 0.00739 0.00750 1.94282 A32 1.88467 -0.00021 0.00000 -0.01013 -0.01016 1.87451 A33 1.96717 0.00033 0.00000 0.00127 0.00113 1.96830 A34 1.84039 0.00005 0.00000 0.00018 0.00018 1.84057 A35 1.92489 -0.00054 0.00000 -0.00034 -0.00034 1.92455 A36 1.90640 0.00035 0.00000 0.00125 0.00128 1.90768 A37 1.97510 -0.00022 0.00000 0.00298 0.00233 1.97743 A38 1.93624 -0.00001 0.00000 -0.00342 -0.00330 1.93295 A39 1.88161 0.00022 0.00000 0.00034 0.00060 1.88221 A40 1.92579 -0.00013 0.00000 0.00286 0.00317 1.92897 A41 1.90341 0.00023 0.00000 -0.00062 -0.00054 1.90286 A42 1.83557 -0.00006 0.00000 -0.00257 -0.00267 1.83289 A43 1.87397 -0.00019 0.00000 -0.00325 -0.00368 1.87029 A44 1.87203 0.00045 0.00000 0.00075 0.00018 1.87221 A45 1.85436 0.00029 0.00000 0.00398 0.00320 1.85756 A46 1.88556 0.00013 0.00000 -0.00491 -0.00477 1.88079 A47 1.88269 -0.00024 0.00000 0.00119 0.00141 1.88410 A48 1.91459 0.00004 0.00000 -0.00022 0.00003 1.91462 A49 1.88659 -0.00014 0.00000 0.00042 0.00053 1.88712 A50 2.03200 -0.00004 0.00000 -0.00001 -0.00002 2.03198 D1 -1.07847 0.00065 0.00000 -0.02032 -0.01997 -1.09845 D2 -2.83224 -0.00078 0.00000 -0.03642 -0.03622 -2.86846 D3 0.54514 0.00068 0.00000 -0.06325 -0.06340 0.48174 D4 1.91589 0.00061 0.00000 -0.04004 -0.03977 1.87612 D5 0.16212 -0.00082 0.00000 -0.05613 -0.05601 0.10611 D6 -2.74369 0.00063 0.00000 -0.08296 -0.08319 -2.82688 D7 0.06873 0.00026 0.00000 0.02221 0.02222 0.09094 D8 3.03760 -0.00022 0.00000 -0.01711 -0.01667 3.02092 D9 -2.92543 0.00034 0.00000 0.04014 0.04001 -2.88542 D10 0.04344 -0.00014 0.00000 0.00082 0.00112 0.04456 D11 -2.94896 -0.00009 0.00000 0.02143 0.02184 -2.92712 D12 1.00757 0.00033 0.00000 0.02196 0.02182 1.02939 D13 -0.98890 0.00030 0.00000 0.01817 0.01891 -0.96998 D14 -0.82408 -0.00017 0.00000 0.02290 0.02309 -0.80099 D15 3.13245 0.00025 0.00000 0.02342 0.02306 -3.12767 D16 1.13598 0.00022 0.00000 0.01963 0.02016 1.15614 D17 1.21805 -0.00006 0.00000 0.00766 0.00786 1.22591 D18 -1.10861 0.00035 0.00000 0.00818 0.00784 -1.10076 D19 -3.10507 0.00032 0.00000 0.00439 0.00494 -3.10014 D20 -0.50135 -0.00093 0.00000 0.07133 0.07158 -0.42978 D21 -2.67685 -0.00058 0.00000 0.06796 0.06818 -2.60868 D22 1.60517 -0.00063 0.00000 0.07265 0.07277 1.67794 D23 1.13669 -0.00080 0.00000 0.02514 0.02512 1.16181 D24 -1.03881 -0.00045 0.00000 0.02177 0.02172 -1.01709 D25 -3.03998 -0.00049 0.00000 0.02647 0.02631 -3.01366 D26 2.86606 0.00050 0.00000 0.04368 0.04388 2.90994 D27 0.69056 0.00085 0.00000 0.04031 0.04048 0.73104 D28 -1.31060 0.00080 0.00000 0.04501 0.04507 -1.26553 D29 1.20739 -0.00109 0.00000 0.00017 0.00026 1.20766 D30 -1.76408 -0.00063 0.00000 0.04145 0.04169 -1.72239 D31 3.07772 0.00016 0.00000 0.00399 0.00407 3.08179 D32 0.10625 0.00061 0.00000 0.04527 0.04550 0.15174 D33 -0.68453 -0.00115 0.00000 0.00593 0.00600 -0.67853 D34 2.62717 -0.00069 0.00000 0.04721 0.04743 2.67460 D35 -0.99154 -0.00033 0.00000 0.01246 0.01244 -0.97910 D36 2.97263 -0.00011 0.00000 -0.00022 -0.00008 2.97255 D37 1.01717 -0.00022 0.00000 0.00999 0.01014 1.02730 D38 -3.11136 -0.00011 0.00000 0.00970 0.00960 -3.10176 D39 0.85280 0.00012 0.00000 -0.00299 -0.00292 0.84988 D40 -1.10266 0.00000 0.00000 0.00723 0.00730 -1.09536 D41 1.12966 -0.00008 0.00000 0.01718 0.01700 1.14666 D42 -1.18936 0.00015 0.00000 0.00450 0.00448 -1.18488 D43 3.13837 0.00004 0.00000 0.01471 0.01469 -3.13012 D44 2.83457 0.00086 0.00000 0.01292 0.01304 2.84761 D45 -1.44043 0.00081 0.00000 0.01130 0.01141 -1.42903 D46 0.66696 0.00131 0.00000 0.00678 0.00684 0.67380 D47 0.91559 0.00047 0.00000 0.01736 0.01727 0.93286 D48 2.92377 0.00042 0.00000 0.01574 0.01564 2.93941 D49 -1.25202 0.00092 0.00000 0.01122 0.01107 -1.24095 D50 -0.90676 -0.00055 0.00000 0.01768 0.01772 -0.88904 D51 1.10142 -0.00060 0.00000 0.01605 0.01609 1.11751 D52 -3.07438 -0.00010 0.00000 0.01153 0.01153 -3.06285 D53 -0.01379 -0.00022 0.00000 -0.01829 -0.01803 -0.03182 D54 1.99728 0.00059 0.00000 -0.01431 -0.01444 1.98284 D55 -1.98954 -0.00068 0.00000 -0.00574 -0.00570 -1.99525 D56 -1.68720 0.00007 0.00000 0.10570 0.10652 -1.58068 D57 0.32386 0.00088 0.00000 0.10968 0.11012 0.43398 D58 2.62023 -0.00039 0.00000 0.11824 0.11885 2.73908 D59 1.87741 0.00035 0.00000 -0.03246 -0.03236 1.84505 D60 -2.39471 0.00116 0.00000 -0.02848 -0.02876 -2.42347 D61 -0.09834 -0.00011 0.00000 -0.01991 -0.02003 -0.11837 D62 1.85648 0.00151 0.00000 0.05154 0.05136 1.90784 D63 -2.86461 0.00042 0.00000 -0.05499 -0.05455 -2.91916 D64 -0.05358 0.00003 0.00000 0.05531 0.05540 0.00181 D65 -1.84771 -0.00013 0.00000 -0.01831 -0.01816 -1.86587 D66 0.21162 0.00017 0.00000 -0.02428 -0.02435 0.18727 D67 2.65865 -0.00112 0.00000 -0.00804 -0.00805 2.65060 D68 -0.09225 0.00003 0.00000 -0.03973 -0.03960 -0.13185 D69 2.08891 -0.00025 0.00000 -0.03979 -0.03972 2.04919 D70 -2.18636 -0.00027 0.00000 -0.04165 -0.04149 -2.22785 D71 -2.26560 0.00017 0.00000 -0.05008 -0.05003 -2.31563 D72 -0.08444 -0.00011 0.00000 -0.05014 -0.05015 -0.13459 D73 1.92348 -0.00013 0.00000 -0.05200 -0.05192 1.87156 D74 2.00266 0.00021 0.00000 -0.05083 -0.05080 1.95186 D75 -2.09936 -0.00007 0.00000 -0.05089 -0.05092 -2.15028 D76 -0.09145 -0.00008 0.00000 -0.05275 -0.05269 -0.14414 D77 0.18268 0.00006 0.00000 -0.06894 -0.06881 0.11388 D78 -1.87074 -0.00021 0.00000 -0.06831 -0.06811 -1.93884 D79 2.20224 -0.00008 0.00000 -0.06590 -0.06592 2.13632 D80 -0.24186 -0.00026 0.00000 0.05718 0.05729 -0.18457 D81 1.79217 0.00007 0.00000 0.05347 0.05343 1.84560 D82 -2.25878 -0.00006 0.00000 0.05361 0.05379 -2.20498 Item Value Threshold Converged? Maximum Force 0.013088 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.137362 0.001800 NO RMS Displacement 0.029744 0.001200 NO Predicted change in Energy= 6.885198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704576 0.761407 1.462798 2 6 0 -1.173425 1.427822 0.352795 3 6 0 -0.891944 -1.284777 0.216458 4 6 0 -0.607558 -0.638609 1.430083 5 1 0 -0.267871 1.310436 2.295501 6 1 0 -0.139199 -1.178080 2.244885 7 6 0 0.702998 0.645834 -0.965302 8 1 0 0.307835 1.390911 -1.618390 9 6 0 0.595598 -0.754873 -0.894638 10 1 0 0.373138 -1.435132 -1.708833 11 1 0 -0.763301 -2.372505 0.166315 12 1 0 -1.031421 2.498364 0.238552 13 6 0 -2.038789 -0.752940 -0.627817 14 1 0 -1.981572 -1.128609 -1.665396 15 1 0 -2.979497 -1.172689 -0.212475 16 6 0 -2.120995 0.786432 -0.620972 17 1 0 -1.966418 1.187760 -1.640740 18 1 0 -3.153759 1.093209 -0.343974 19 8 0 1.770628 1.092401 -0.199242 20 8 0 1.736272 -1.235431 -0.175520 21 6 0 2.393976 -0.087161 0.401763 22 1 0 2.200802 -0.054295 1.482013 23 1 0 3.447173 -0.106725 0.094414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376965 0.000000 3 C 2.403193 2.730569 0.000000 4 C 1.403754 2.398101 1.404027 0.000000 5 H 1.088824 2.146604 3.383343 2.159423 0.000000 6 H 2.166315 3.382359 2.166224 1.083648 2.492354 7 C 2.808966 2.422777 2.769053 3.017485 3.466571 8 H 3.303781 2.465982 3.459110 3.774928 3.956824 9 C 3.089832 3.074034 1.930832 2.620196 3.897186 10 H 4.005682 3.852100 2.308633 3.383638 4.897318 11 H 3.392008 3.826939 1.096456 2.151223 4.282865 12 H 2.150029 1.085945 3.785775 3.382307 2.495039 13 C 2.905863 2.542868 1.520166 2.509272 3.992425 14 H 3.871495 3.355821 2.180150 3.421988 4.957258 15 H 3.423818 3.216222 2.134110 2.934167 4.450704 16 C 2.519715 1.502495 2.549855 2.920284 3.494919 17 H 3.377273 2.158855 3.273701 3.822575 4.288835 18 H 3.061538 2.125836 3.329371 3.553817 3.916933 19 O 2.999762 3.014084 3.593476 3.362568 3.229049 20 O 3.553757 3.979745 2.657743 2.903049 4.074797 21 C 3.383325 3.876070 3.502269 3.220363 3.553160 22 H 3.017775 3.854505 3.561010 2.868973 2.935745 23 H 4.456809 4.875604 4.497848 4.302063 4.544741 6 7 8 9 10 6 H 0.000000 7 C 3.786985 0.000000 8 H 4.660949 1.066685 0.000000 9 C 3.252020 1.406594 2.282764 0.000000 10 H 3.995053 2.234292 2.828244 1.084045 0.000000 11 H 2.477217 3.541321 4.300675 2.364098 2.384605 12 H 4.282250 2.808797 2.543284 3.809837 4.608414 13 C 3.470101 3.096427 3.329261 2.647865 2.729720 14 H 4.322856 3.293280 3.404641 2.715796 2.374974 15 H 3.755788 4.175468 4.399454 3.663498 3.680777 16 C 3.999995 2.848379 2.694338 3.135345 3.512761 17 H 4.902450 2.806364 2.283418 3.300669 3.515355 18 H 4.576955 3.932018 3.700730 4.216197 4.549104 19 O 3.843993 1.387842 2.059819 2.297105 3.258875 20 O 3.062521 2.287044 3.319636 1.431504 2.061326 21 C 3.317254 2.294679 3.258481 2.315309 3.217985 22 H 2.705637 2.953464 3.909532 2.952280 3.927921 23 H 4.316756 3.036419 3.877119 3.087037 3.803427 11 12 13 14 15 11 H 0.000000 12 H 4.878777 0.000000 13 C 2.209187 3.512316 0.000000 14 H 2.527178 4.205085 1.104976 0.000000 15 H 2.548443 4.180318 1.110688 1.763172 0.000000 16 C 3.527327 2.203784 1.541581 2.185782 2.177625 17 H 4.169943 2.474600 2.190335 2.316549 2.939045 18 H 4.240974 2.611153 2.175314 2.838424 2.276391 19 O 4.308132 3.165418 4.254482 4.600163 5.262556 20 O 2.767246 4.666134 3.832552 4.006682 4.716331 21 C 3.904693 4.294754 4.599206 4.950068 5.516327 22 H 3.986360 4.302270 4.786817 5.343462 5.563955 23 H 4.781947 5.183152 5.570905 5.797624 6.521698 16 17 18 19 20 16 C 0.000000 17 H 1.106746 0.000000 18 H 1.112404 1.760773 0.000000 19 O 3.926348 4.006561 4.926514 0.000000 20 O 4.377770 4.661399 5.418796 2.328207 0.000000 21 C 4.711062 4.980991 5.720731 1.463261 1.443729 22 H 4.879272 5.353505 5.772549 2.080043 2.087650 23 H 5.684540 5.830388 6.723416 2.082051 2.067372 21 22 23 21 C 0.000000 22 H 1.097878 0.000000 23 H 1.097301 1.865909 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720129 -0.933982 1.336788 2 6 0 1.263516 -1.379363 0.152559 3 6 0 0.772031 1.291981 0.432503 4 6 0 0.513763 0.442374 1.520050 5 1 0 0.310481 -1.638962 2.058403 6 1 0 -0.012861 0.809566 2.393050 7 6 0 -0.640300 -0.540465 -1.089046 8 1 0 -0.173853 -1.141157 -1.836987 9 6 0 -0.645179 0.835425 -0.796800 10 1 0 -0.459799 1.650717 -1.486790 11 1 0 0.559135 2.361275 0.548701 12 1 0 1.208805 -2.425862 -0.132263 13 6 0 1.974900 0.987522 -0.445742 14 1 0 1.910291 1.517473 -1.413187 15 1 0 2.870559 1.405087 0.061273 16 6 0 2.178038 -0.523045 -0.676815 17 1 0 2.077268 -0.768169 -1.751359 18 1 0 3.225657 -0.792019 -0.416834 19 8 0 -1.685429 -1.181015 -0.438272 20 8 0 -1.835198 1.109682 -0.049911 21 6 0 -2.412444 -0.161297 0.318537 22 1 0 -2.240262 -0.350367 1.386218 23 1 0 -3.457141 -0.171817 -0.016972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9574313 1.0678512 0.9828891 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5436676529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006613 0.000532 -0.002853 Ang= -0.83 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) = -0.469359570690E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.000398226 0.005095930 0.000135768 2 6 0.005153050 -0.000936732 -0.003715195 3 6 -0.001437896 -0.000292893 0.001780490 4 6 0.000503789 -0.005127362 -0.001955239 5 1 -0.000637028 0.000088597 0.000261640 6 1 -0.000451020 -0.000271938 0.000305898 7 6 -0.003688913 -0.001127991 0.001344485 8 1 -0.000081425 0.000248538 -0.000081640 9 6 0.002111412 0.001487160 -0.001446906 10 1 -0.000522599 0.000010240 0.000751007 11 1 0.000590977 0.000405607 -0.000391234 12 1 -0.001441920 0.000222939 0.001170478 13 6 0.000636618 -0.000156513 0.000464529 14 1 0.000148540 -0.000185538 0.000158354 15 1 0.000013141 0.000166546 0.000047847 16 6 -0.001465951 0.000417444 0.000635104 17 1 0.000111936 -0.000220494 -0.000036827 18 1 0.000055050 0.000051498 0.000018402 19 8 0.001394152 -0.000113219 0.000672948 20 8 -0.000854879 -0.000462743 -0.000360853 21 6 0.000251859 0.000834475 0.000185858 22 1 -0.000001524 -0.000179719 -0.000005186 23 1 0.000010857 0.000046166 0.000060272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005153050 RMS 0.001436186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004283360 RMS 0.000503415 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06170 0.00062 0.00352 0.00399 0.00948 Eigenvalues --- 0.01080 0.01457 0.01568 0.01925 0.02131 Eigenvalues --- 0.02280 0.02352 0.02692 0.02985 0.03099 Eigenvalues --- 0.03337 0.03436 0.03871 0.03996 0.04151 Eigenvalues --- 0.04405 0.05321 0.05692 0.05806 0.06426 Eigenvalues --- 0.06682 0.06723 0.07012 0.07019 0.07315 Eigenvalues --- 0.08034 0.08530 0.08938 0.09222 0.10073 Eigenvalues --- 0.10190 0.10289 0.12216 0.14537 0.18956 Eigenvalues --- 0.23560 0.24367 0.24389 0.25219 0.25275 Eigenvalues --- 0.25286 0.25951 0.26171 0.26421 0.26634 Eigenvalues --- 0.26899 0.27485 0.28505 0.31240 0.31889 Eigenvalues --- 0.32238 0.33136 0.33287 0.35369 0.37109 Eigenvalues --- 0.43343 0.46800 0.60791 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D56 D60 1 -0.57545 -0.52753 -0.19694 -0.15552 0.14291 D63 D6 D3 R13 D20 1 0.13846 0.13424 0.12983 0.12563 -0.12526 RFO step: Lambda0=5.973865883D-06 Lambda=-1.17719861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05161929 RMS(Int)= 0.00170261 Iteration 2 RMS(Cart)= 0.00206849 RMS(Int)= 0.00047110 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00047110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60209 -0.00058 0.00000 0.00809 0.00779 2.60987 R2 2.65271 0.00428 0.00000 0.00945 0.00909 2.66180 R3 2.05758 -0.00001 0.00000 -0.00191 -0.00191 2.05567 R4 4.57838 -0.00188 0.00000 -0.18109 -0.18121 4.39718 R5 2.05214 -0.00009 0.00000 0.00451 0.00451 2.05665 R6 2.83930 0.00018 0.00000 0.00601 0.00653 2.84584 R7 2.65323 -0.00180 0.00000 -0.01477 -0.01482 2.63841 R8 3.64874 0.00043 0.00000 0.15181 0.15155 3.80030 R9 2.07200 -0.00032 0.00000 -0.00739 -0.00739 2.06461 R10 2.87270 -0.00063 0.00000 -0.00940 -0.00914 2.86356 R11 2.04780 0.00017 0.00000 0.00150 0.00150 2.04930 R12 2.01574 0.00025 0.00000 0.00652 0.00652 2.02226 R13 2.65808 -0.00074 0.00000 -0.00880 -0.00944 2.64863 R14 2.62264 0.00141 0.00000 0.01665 0.01666 2.63930 R15 2.04855 -0.00046 0.00000 -0.01034 -0.01034 2.03821 R16 2.70515 -0.00041 0.00000 -0.01524 -0.01522 2.68993 R17 2.08810 -0.00008 0.00000 -0.00103 -0.00103 2.08707 R18 2.09890 -0.00006 0.00000 0.00229 0.00229 2.10118 R19 2.91317 0.00039 0.00000 -0.00243 -0.00142 2.91174 R20 2.09145 -0.00003 0.00000 0.00188 0.00188 2.09332 R21 2.10214 -0.00003 0.00000 -0.00340 -0.00340 2.09874 R22 2.76516 -0.00031 0.00000 -0.00805 -0.00808 2.75709 R23 2.72825 0.00059 0.00000 0.00755 0.00752 2.73578 R24 2.07469 -0.00001 0.00000 -0.00060 -0.00060 2.07409 R25 2.07360 -0.00001 0.00000 0.00118 0.00118 2.07478 A1 2.07994 -0.00046 0.00000 -0.00432 -0.00408 2.07586 A2 2.10485 0.00013 0.00000 0.00118 0.00098 2.10583 A3 2.08633 0.00034 0.00000 0.00046 0.00027 2.08660 A4 1.58944 0.00026 0.00000 0.02057 0.02102 1.61047 A5 2.11459 -0.00019 0.00000 -0.00934 -0.01079 2.10380 A6 2.13009 -0.00018 0.00000 0.00562 0.00453 2.13462 A7 1.73116 0.00067 0.00000 0.03844 0.03861 1.76977 A8 1.56886 -0.00006 0.00000 0.01440 0.01385 1.58271 A9 2.02096 0.00019 0.00000 -0.01081 -0.01125 2.00971 A10 1.78755 0.00006 0.00000 -0.03081 -0.03022 1.75732 A11 2.06272 -0.00013 0.00000 0.02069 0.01952 2.08225 A12 2.06220 0.00012 0.00000 0.00524 0.00416 2.06636 A13 1.72698 0.00017 0.00000 -0.01832 -0.01805 1.70893 A14 1.73717 -0.00045 0.00000 -0.01479 -0.01531 1.72186 A15 1.99345 0.00013 0.00000 0.01236 0.01235 2.00580 A16 2.05459 -0.00025 0.00000 -0.00287 -0.00234 2.05225 A17 2.10465 0.00016 0.00000 -0.00597 -0.00626 2.09839 A18 2.10409 0.00012 0.00000 0.00751 0.00724 2.11133 A19 1.39055 -0.00058 0.00000 -0.01694 -0.01664 1.37391 A20 1.80796 0.00075 0.00000 0.02454 0.02349 1.83145 A21 1.76363 0.00006 0.00000 0.00981 0.01048 1.77411 A22 2.34346 -0.00001 0.00000 0.00195 0.00146 2.34492 A23 1.98033 0.00016 0.00000 -0.00016 -0.00001 1.98032 A24 1.92990 -0.00020 0.00000 -0.00609 -0.00585 1.92405 A25 1.94017 -0.00005 0.00000 -0.01608 -0.01651 1.92366 A26 1.67286 -0.00026 0.00000 -0.03947 -0.03824 1.63462 A27 1.80563 -0.00019 0.00000 -0.02994 -0.02958 1.77605 A28 2.21784 0.00012 0.00000 0.03927 0.03771 2.25555 A29 1.87412 0.00033 0.00000 0.01324 0.01273 1.88685 A30 1.90727 -0.00010 0.00000 0.01169 0.00976 1.91704 A31 1.94282 -0.00021 0.00000 0.00590 0.00605 1.94887 A32 1.87451 -0.00024 0.00000 -0.00658 -0.00645 1.86806 A33 1.96830 0.00055 0.00000 -0.00246 -0.00295 1.96535 A34 1.84057 0.00012 0.00000 0.00100 0.00094 1.84151 A35 1.92455 -0.00027 0.00000 0.00223 0.00252 1.92707 A36 1.90768 0.00003 0.00000 -0.00021 -0.00025 1.90743 A37 1.97743 -0.00004 0.00000 -0.00573 -0.00613 1.97130 A38 1.93295 -0.00007 0.00000 -0.00700 -0.00697 1.92598 A39 1.88221 0.00013 0.00000 0.01203 0.01214 1.89435 A40 1.92897 -0.00014 0.00000 -0.00532 -0.00519 1.92378 A41 1.90286 0.00009 0.00000 0.00883 0.00882 1.91168 A42 1.83289 0.00004 0.00000 -0.00165 -0.00165 1.83124 A43 1.87029 -0.00006 0.00000 0.00031 -0.00061 1.86968 A44 1.87221 0.00016 0.00000 0.00178 0.00090 1.87312 A45 1.85756 -0.00021 0.00000 0.00482 0.00408 1.86164 A46 1.88079 0.00019 0.00000 0.00524 0.00537 1.88616 A47 1.88410 0.00004 0.00000 0.00035 0.00056 1.88467 A48 1.91462 -0.00006 0.00000 -0.00711 -0.00697 1.90765 A49 1.88712 0.00005 0.00000 -0.00176 -0.00159 1.88552 A50 2.03198 -0.00003 0.00000 -0.00080 -0.00083 2.03116 D1 -1.09845 0.00035 0.00000 -0.02395 -0.02389 -1.12233 D2 -2.86846 -0.00057 0.00000 -0.08064 -0.08055 -2.94901 D3 0.48174 0.00043 0.00000 0.00606 0.00593 0.48767 D4 1.87612 0.00050 0.00000 -0.04233 -0.04229 1.83382 D5 0.10611 -0.00042 0.00000 -0.09903 -0.09895 0.00715 D6 -2.82688 0.00058 0.00000 -0.01233 -0.01248 -2.83935 D7 0.09094 -0.00022 0.00000 -0.03555 -0.03559 0.05535 D8 3.02092 -0.00005 0.00000 -0.04162 -0.04166 2.97926 D9 -2.88542 -0.00035 0.00000 -0.01743 -0.01747 -2.90288 D10 0.04456 -0.00018 0.00000 -0.02351 -0.02354 0.02102 D11 -2.92712 0.00004 0.00000 0.03285 0.03285 -2.89427 D12 1.02939 0.00016 0.00000 0.03411 0.03470 1.06409 D13 -0.96998 0.00011 0.00000 0.02923 0.02921 -0.94077 D14 -0.80099 -0.00002 0.00000 0.03218 0.03231 -0.76868 D15 -3.12767 0.00010 0.00000 0.03344 0.03416 -3.09351 D16 1.15614 0.00005 0.00000 0.02855 0.02868 1.18482 D17 1.22591 0.00022 0.00000 0.02674 0.02729 1.25320 D18 -1.10076 0.00034 0.00000 0.02800 0.02914 -1.07163 D19 -3.10014 0.00029 0.00000 0.02312 0.02365 -3.07649 D20 -0.42978 -0.00054 0.00000 0.04742 0.04751 -0.38227 D21 -2.60868 -0.00028 0.00000 0.06436 0.06432 -2.54436 D22 1.67794 -0.00037 0.00000 0.06325 0.06318 1.74112 D23 1.16181 -0.00028 0.00000 0.08077 0.08121 1.24301 D24 -1.01709 -0.00002 0.00000 0.09771 0.09801 -0.91908 D25 -3.01366 -0.00011 0.00000 0.09659 0.09688 -2.91679 D26 2.90994 0.00045 0.00000 0.12973 0.12975 3.03969 D27 0.73104 0.00072 0.00000 0.14668 0.14656 0.87760 D28 -1.26553 0.00063 0.00000 0.14556 0.14542 -1.12011 D29 1.20766 -0.00045 0.00000 -0.02740 -0.02755 1.18010 D30 -1.72239 -0.00062 0.00000 -0.01962 -0.01971 -1.74210 D31 3.08179 -0.00026 0.00000 -0.06061 -0.06102 3.02078 D32 0.15174 -0.00043 0.00000 -0.05283 -0.05317 0.09857 D33 -0.67853 -0.00001 0.00000 0.00785 0.00810 -0.67043 D34 2.67460 -0.00018 0.00000 0.01563 0.01594 2.69055 D35 -0.97910 -0.00020 0.00000 0.03516 0.03438 -0.94472 D36 2.97255 -0.00016 0.00000 0.02168 0.02123 2.99378 D37 1.02730 0.00005 0.00000 0.02728 0.02672 1.05402 D38 -3.10176 -0.00015 0.00000 0.02935 0.02870 -3.07306 D39 0.84988 -0.00010 0.00000 0.01587 0.01555 0.86544 D40 -1.09536 0.00011 0.00000 0.02146 0.02104 -1.07433 D41 1.14666 -0.00021 0.00000 0.02514 0.02419 1.17085 D42 -1.18488 -0.00017 0.00000 0.01166 0.01104 -1.17384 D43 -3.13012 0.00005 0.00000 0.01725 0.01652 -3.11360 D44 2.84761 0.00016 0.00000 0.05345 0.05343 2.90104 D45 -1.42903 0.00006 0.00000 0.05397 0.05400 -1.37503 D46 0.67380 0.00027 0.00000 0.04778 0.04762 0.72141 D47 0.93286 0.00032 0.00000 0.09757 0.09738 1.03024 D48 2.93941 0.00022 0.00000 0.09808 0.09795 3.03736 D49 -1.24095 0.00043 0.00000 0.09190 0.09156 -1.14938 D50 -0.88904 0.00032 0.00000 0.12227 0.12223 -0.76681 D51 1.11751 0.00021 0.00000 0.12279 0.12280 1.24031 D52 -3.06285 0.00042 0.00000 0.11660 0.11642 -2.94643 D53 -0.03182 -0.00015 0.00000 -0.03963 -0.03993 -0.07175 D54 1.98284 -0.00048 0.00000 -0.08354 -0.08483 1.89801 D55 -1.99525 -0.00008 0.00000 -0.00346 -0.00375 -1.99900 D56 -1.58068 -0.00005 0.00000 -0.03992 -0.03950 -1.62018 D57 0.43398 -0.00038 0.00000 -0.08382 -0.08440 0.34959 D58 2.73908 0.00002 0.00000 -0.00374 -0.00332 2.73576 D59 1.84505 0.00020 0.00000 -0.01927 -0.01915 1.82591 D60 -2.42347 -0.00013 0.00000 -0.06317 -0.06405 -2.48752 D61 -0.11837 0.00027 0.00000 0.01691 0.01703 -0.10134 D62 1.90784 0.00052 0.00000 0.05680 0.05620 1.96404 D63 -2.91916 -0.00007 0.00000 0.04221 0.04221 -2.87695 D64 0.00181 -0.00028 0.00000 0.02680 0.02695 0.02876 D65 -1.86587 -0.00013 0.00000 -0.02811 -0.02769 -1.89356 D66 0.18727 -0.00014 0.00000 -0.05492 -0.05503 0.13225 D67 2.65060 0.00026 0.00000 0.02394 0.02335 2.67396 D68 -0.13185 0.00023 0.00000 -0.06550 -0.06548 -0.19734 D69 2.04919 0.00000 0.00000 -0.08332 -0.08323 1.96596 D70 -2.22785 0.00003 0.00000 -0.08319 -0.08307 -2.31092 D71 -2.31563 0.00031 0.00000 -0.07316 -0.07320 -2.38884 D72 -0.13459 0.00008 0.00000 -0.09097 -0.09095 -0.22554 D73 1.87156 0.00010 0.00000 -0.09084 -0.09079 1.78076 D74 1.95186 0.00029 0.00000 -0.07550 -0.07561 1.87624 D75 -2.15028 0.00007 0.00000 -0.09331 -0.09336 -2.24364 D76 -0.14414 0.00009 0.00000 -0.09318 -0.09320 -0.23734 D77 0.11388 0.00013 0.00000 -0.06072 -0.06073 0.05314 D78 -1.93884 0.00021 0.00000 -0.05755 -0.05744 -1.99628 D79 2.13632 0.00010 0.00000 -0.06015 -0.06025 2.07607 D80 -0.18457 0.00002 0.00000 0.07100 0.07112 -0.11345 D81 1.84560 0.00009 0.00000 0.07620 0.07612 1.92172 D82 -2.20498 0.00005 0.00000 0.06901 0.06918 -2.13581 Item Value Threshold Converged? Maximum Force 0.004283 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.227048 0.001800 NO RMS Displacement 0.051721 0.001200 NO Predicted change in Energy=-8.258910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705232 0.748400 1.454393 2 6 0 -1.146244 1.405305 0.322412 3 6 0 -0.927529 -1.309024 0.240990 4 6 0 -0.620826 -0.657525 1.437160 5 1 0 -0.266282 1.302169 2.281435 6 1 0 -0.138782 -1.185570 2.252522 7 6 0 0.687832 0.691478 -0.918963 8 1 0 0.295719 1.462361 -1.549182 9 6 0 0.604466 -0.707631 -0.914674 10 1 0 0.350399 -1.378357 -1.720220 11 1 0 -0.762454 -2.386071 0.161128 12 1 0 -1.054489 2.486583 0.239440 13 6 0 -2.070092 -0.774128 -0.598451 14 1 0 -2.064192 -1.203473 -1.615997 15 1 0 -3.013226 -1.131526 -0.130389 16 6 0 -2.086282 0.765188 -0.664739 17 1 0 -1.856055 1.106644 -1.693082 18 1 0 -3.114231 1.134677 -0.464123 19 8 0 1.751686 1.114575 -0.119055 20 8 0 1.724919 -1.215416 -0.198466 21 6 0 2.406484 -0.083975 0.394133 22 1 0 2.269123 -0.107264 1.482816 23 1 0 3.443384 -0.084671 0.033191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381085 0.000000 3 C 2.398907 2.724343 0.000000 4 C 1.408562 2.402914 1.396188 0.000000 5 H 1.087812 2.150056 3.379200 2.163078 0.000000 6 H 2.167514 3.384219 2.164169 1.084442 2.491172 7 C 2.752578 2.326885 2.820795 3.013920 3.394971 8 H 3.245474 2.363340 3.518753 3.775210 3.874936 9 C 3.073730 3.009961 2.011030 2.652353 3.874611 10 H 3.964293 3.763118 2.341847 3.381113 4.855796 11 H 3.391270 3.814162 1.092546 2.153180 4.283106 12 H 2.149272 1.088332 3.797730 3.392347 2.488745 13 C 2.897431 2.539963 1.515330 2.501535 3.982271 14 H 3.883796 3.377244 2.179803 3.420984 4.969979 15 H 3.372313 3.182163 2.125926 2.899217 4.391522 16 C 2.529487 1.505951 2.542717 2.930811 3.504382 17 H 3.370360 2.157602 3.230827 3.799539 4.285136 18 H 3.103737 2.136550 3.354179 3.611638 3.959413 19 O 2.940454 2.945746 3.630656 3.345290 3.141614 20 O 3.534707 3.922126 2.690235 2.913595 4.056233 21 C 3.391132 3.852918 3.555255 3.252918 3.553447 22 H 3.095118 3.911411 3.633861 2.942224 3.008749 23 H 4.463725 4.834083 4.543908 4.337868 4.554069 6 7 8 9 10 6 H 0.000000 7 C 3.776893 0.000000 8 H 4.653308 1.070135 0.000000 9 C 3.288157 1.401597 2.281839 0.000000 10 H 4.007386 2.245014 2.846388 1.078576 0.000000 11 H 2.490803 3.569486 4.342271 2.417225 2.406948 12 H 4.286692 2.756807 2.463993 3.779831 4.555408 13 C 3.468039 3.139566 3.391583 2.694008 2.735367 14 H 4.321223 3.413258 3.560943 2.803471 2.423158 15 H 3.734115 4.200360 4.437380 3.725921 3.728600 16 C 4.013556 2.786713 2.634809 3.077628 3.412659 17 H 4.875557 2.691279 2.185720 3.154628 3.323312 18 H 4.649408 3.854735 3.593395 4.174422 4.460580 19 O 3.806431 1.396657 2.070280 2.295553 3.277506 20 O 3.079223 2.287119 3.322279 1.423452 2.057083 21 C 3.338488 2.297676 3.259288 2.312833 3.220777 22 H 2.748308 2.984462 3.943483 2.979846 3.944188 23 H 4.355378 3.016964 3.847728 3.057120 3.783468 11 12 13 14 15 11 H 0.000000 12 H 4.882025 0.000000 13 C 2.210257 3.516497 0.000000 14 H 2.500246 4.251901 1.104432 0.000000 15 H 2.593229 4.130876 1.111898 1.764334 0.000000 16 C 3.516392 2.201213 1.540828 2.186551 2.177678 17 H 4.102817 2.506268 2.186625 2.320754 2.964871 18 H 4.279889 2.562262 2.179864 2.810042 2.292871 19 O 4.319019 3.144129 4.289873 4.709045 5.267779 20 O 2.772502 4.649911 3.841462 4.045603 4.739377 21 C 3.923787 4.313935 4.636946 5.028006 5.544885 22 H 4.016252 4.395501 4.858515 5.438928 5.617362 23 H 4.796028 5.185051 5.592204 5.857041 6.542972 16 17 18 19 20 16 C 0.000000 17 H 1.107738 0.000000 18 H 1.110606 1.759015 0.000000 19 O 3.892280 3.936168 4.878178 0.000000 20 O 4.320355 4.522081 5.386175 2.331498 0.000000 21 C 4.693319 4.893187 5.718392 1.458988 1.447710 22 H 4.933834 5.345745 5.857771 2.080053 2.085874 23 H 5.637959 5.699412 6.688530 2.079233 2.070114 21 22 23 21 C 0.000000 22 H 1.097561 0.000000 23 H 1.097926 1.865693 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685832 -0.881733 1.365838 2 6 0 1.195751 -1.377236 0.181838 3 6 0 0.833284 1.313286 0.409332 4 6 0 0.526157 0.510359 1.509477 5 1 0 0.252605 -1.550711 2.106188 6 1 0 -0.008170 0.913457 2.362718 7 6 0 -0.635791 -0.614385 -1.033855 8 1 0 -0.183708 -1.284712 -1.734906 9 6 0 -0.628299 0.776805 -0.863540 10 1 0 -0.386569 1.549968 -1.575659 11 1 0 0.612759 2.382589 0.449553 12 1 0 1.165097 -2.444343 -0.029843 13 6 0 2.027961 0.939328 -0.444557 14 1 0 2.029680 1.485158 -1.404681 15 1 0 2.935809 1.285655 0.095987 16 6 0 2.129285 -0.578590 -0.689119 17 1 0 1.949075 -0.807136 -1.757938 18 1 0 3.169149 -0.917252 -0.495628 19 8 0 -1.698961 -1.181868 -0.327962 20 8 0 -1.795714 1.139559 -0.134316 21 6 0 -2.432785 -0.086734 0.297201 22 1 0 -2.329901 -0.185508 1.385457 23 1 0 -3.456807 -0.095299 -0.098712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9595521 1.0733564 0.9851801 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7612995647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.023426 0.001367 0.010953 Ang= 2.97 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) = -0.519985405100E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 -0.002418867 0.006024163 -0.004176618 2 6 -0.000877896 -0.000888971 0.005488353 3 6 -0.004124264 -0.000821316 0.005761343 4 6 0.001530555 -0.004682045 -0.003698682 5 1 -0.000953570 0.000147513 0.000373897 6 1 -0.000399341 -0.000279983 0.000038459 7 6 -0.000955409 -0.004120118 -0.000313074 8 1 0.002197803 -0.000601138 -0.000264859 9 6 0.005574946 0.006249965 -0.003526078 10 1 -0.001768532 -0.000033320 0.000619443 11 1 0.000557700 -0.000021932 -0.000212028 12 1 0.000799715 -0.000734389 -0.000148536 13 6 0.000464805 0.000144370 0.000185271 14 1 0.000492375 -0.000120582 0.000064687 15 1 -0.000108729 0.000108154 -0.000308688 16 6 -0.000069457 0.000392569 0.000143218 17 1 -0.000571017 0.000087358 -0.000176072 18 1 0.000093069 -0.000259495 0.000756741 19 8 0.000122870 -0.000277591 -0.001564055 20 8 0.000622951 -0.000143788 0.000278279 21 6 -0.000025848 -0.000067019 0.000469781 22 1 -0.000255292 -0.000077690 -0.000106215 23 1 0.000071432 -0.000024714 0.000315434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006249965 RMS 0.002076702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004979181 RMS 0.000833196 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06259 0.00158 0.00386 0.00444 0.00952 Eigenvalues --- 0.01082 0.01490 0.01577 0.01917 0.02156 Eigenvalues --- 0.02290 0.02350 0.02689 0.02985 0.03099 Eigenvalues --- 0.03345 0.03444 0.03882 0.04040 0.04154 Eigenvalues --- 0.04411 0.05343 0.05697 0.05819 0.06436 Eigenvalues --- 0.06689 0.06745 0.07015 0.07024 0.07321 Eigenvalues --- 0.08068 0.08528 0.08937 0.09231 0.10064 Eigenvalues --- 0.10164 0.10281 0.12215 0.14493 0.18954 Eigenvalues --- 0.23528 0.24350 0.24396 0.25218 0.25275 Eigenvalues --- 0.25286 0.25928 0.26172 0.26420 0.26630 Eigenvalues --- 0.26898 0.27484 0.28454 0.31205 0.31812 Eigenvalues --- 0.32222 0.33133 0.33259 0.35378 0.37109 Eigenvalues --- 0.43384 0.46802 0.60838 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D56 1 -0.55166 -0.53718 -0.19289 0.15650 -0.14503 D6 D20 D63 D3 R13 1 0.13510 -0.13299 0.12723 0.12696 0.12675 RFO step: Lambda0=4.487644452D-04 Lambda=-8.17346921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01412469 RMS(Int)= 0.00019968 Iteration 2 RMS(Cart)= 0.00019429 RMS(Int)= 0.00009435 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60987 -0.00498 0.00000 -0.00350 -0.00352 2.60635 R2 2.66180 0.00386 0.00000 -0.00281 -0.00280 2.65900 R3 2.05567 -0.00003 0.00000 0.00027 0.00027 2.05594 R4 4.39718 0.00366 0.00000 -0.02880 -0.02884 4.36834 R5 2.05665 -0.00065 0.00000 -0.00248 -0.00248 2.05417 R6 2.84584 -0.00026 0.00000 0.00012 0.00011 2.84594 R7 2.63841 -0.00366 0.00000 0.00091 0.00094 2.63935 R8 3.80030 0.00382 0.00000 -0.01081 -0.01080 3.78949 R9 2.06461 0.00012 0.00000 0.00050 0.00050 2.06512 R10 2.86356 -0.00055 0.00000 0.00045 0.00048 2.86404 R11 2.04930 -0.00001 0.00000 -0.00007 -0.00007 2.04923 R12 2.02226 -0.00108 0.00000 -0.00240 -0.00240 2.01986 R13 2.64863 -0.00358 0.00000 -0.00245 -0.00241 2.64623 R14 2.63930 -0.00042 0.00000 0.00184 0.00189 2.64119 R15 2.03821 -0.00003 0.00000 0.00106 0.00106 2.03927 R16 2.68993 0.00081 0.00000 0.00190 0.00191 2.69184 R17 2.08707 -0.00001 0.00000 -0.00013 -0.00013 2.08694 R18 2.10118 -0.00007 0.00000 -0.00056 -0.00056 2.10063 R19 2.91174 -0.00006 0.00000 0.00088 0.00091 2.91266 R20 2.09332 0.00007 0.00000 -0.00075 -0.00075 2.09257 R21 2.09874 -0.00004 0.00000 0.00044 0.00044 2.09918 R22 2.75709 -0.00020 0.00000 -0.00035 -0.00040 2.75669 R23 2.73578 -0.00056 0.00000 0.00049 0.00041 2.73618 R24 2.07409 -0.00007 0.00000 -0.00005 -0.00005 2.07404 R25 2.07478 -0.00004 0.00000 -0.00074 -0.00074 2.07404 A1 2.07586 0.00023 0.00000 -0.00075 -0.00085 2.07501 A2 2.10583 -0.00024 0.00000 0.00053 0.00056 2.10639 A3 2.08660 0.00001 0.00000 0.00156 0.00159 2.08819 A4 1.61047 0.00016 0.00000 0.01282 0.01288 1.62335 A5 2.10380 -0.00009 0.00000 0.00171 0.00178 2.10558 A6 2.13462 -0.00008 0.00000 -0.00720 -0.00736 2.12725 A7 1.76977 -0.00013 0.00000 -0.01710 -0.01712 1.75265 A8 1.58271 0.00008 0.00000 0.00896 0.00901 1.59172 A9 2.00971 0.00014 0.00000 0.00378 0.00384 2.01355 A10 1.75732 -0.00036 0.00000 0.00142 0.00144 1.75877 A11 2.08225 0.00016 0.00000 0.00098 0.00099 2.08323 A12 2.06636 -0.00008 0.00000 -0.00473 -0.00476 2.06159 A13 1.70893 0.00005 0.00000 0.00000 -0.00002 1.70891 A14 1.72186 -0.00001 0.00000 0.00039 0.00041 1.72227 A15 2.00580 0.00010 0.00000 0.00283 0.00285 2.00865 A16 2.05225 -0.00020 0.00000 0.00099 0.00089 2.05315 A17 2.09839 0.00033 0.00000 0.00394 0.00390 2.10229 A18 2.11133 -0.00006 0.00000 -0.00104 -0.00109 2.11024 A19 1.37391 0.00066 0.00000 0.04099 0.04101 1.41492 A20 1.83145 -0.00018 0.00000 -0.00089 -0.00092 1.83053 A21 1.77411 -0.00005 0.00000 0.00973 0.00981 1.78391 A22 2.34492 0.00006 0.00000 0.00014 -0.00056 2.34437 A23 1.98032 -0.00047 0.00000 -0.01209 -0.01278 1.96754 A24 1.92405 0.00027 0.00000 -0.00279 -0.00299 1.92106 A25 1.92366 0.00050 0.00000 0.00356 0.00352 1.92718 A26 1.63462 -0.00073 0.00000 -0.00920 -0.00919 1.62543 A27 1.77605 -0.00055 0.00000 -0.00139 -0.00134 1.77471 A28 2.25555 0.00004 0.00000 -0.00283 -0.00286 2.25269 A29 1.88685 0.00033 0.00000 0.00178 0.00180 1.88864 A30 1.91704 0.00011 0.00000 0.00653 0.00649 1.92353 A31 1.94887 -0.00014 0.00000 -0.00262 -0.00261 1.94627 A32 1.86806 0.00001 0.00000 0.00284 0.00283 1.87088 A33 1.96535 0.00007 0.00000 -0.00089 -0.00090 1.96446 A34 1.84151 0.00005 0.00000 0.00078 0.00078 1.84229 A35 1.92707 0.00003 0.00000 0.00227 0.00227 1.92934 A36 1.90743 -0.00001 0.00000 -0.00228 -0.00228 1.90515 A37 1.97130 0.00001 0.00000 -0.00103 -0.00111 1.97019 A38 1.92598 0.00013 0.00000 0.00425 0.00426 1.93024 A39 1.89435 -0.00010 0.00000 -0.00379 -0.00377 1.89058 A40 1.92378 -0.00014 0.00000 0.00054 0.00057 1.92435 A41 1.91168 0.00003 0.00000 -0.00232 -0.00233 1.90935 A42 1.83124 0.00007 0.00000 0.00247 0.00247 1.83371 A43 1.86968 0.00037 0.00000 0.00223 0.00217 1.87185 A44 1.87312 -0.00012 0.00000 -0.00190 -0.00205 1.87107 A45 1.86164 -0.00084 0.00000 -0.00237 -0.00255 1.85909 A46 1.88616 0.00017 0.00000 0.00131 0.00131 1.88747 A47 1.88467 0.00031 0.00000 0.00053 0.00061 1.88528 A48 1.90765 0.00015 0.00000 0.00020 0.00022 1.90787 A49 1.88552 0.00016 0.00000 0.00028 0.00035 1.88587 A50 2.03116 -0.00004 0.00000 -0.00019 -0.00020 2.03096 D1 -1.12233 0.00031 0.00000 0.01555 0.01559 -1.10674 D2 -2.94901 0.00038 0.00000 0.02740 0.02740 -2.92160 D3 0.48767 0.00049 0.00000 0.03384 0.03381 0.52148 D4 1.83382 0.00035 0.00000 0.02396 0.02400 1.85782 D5 0.00715 0.00042 0.00000 0.03581 0.03581 0.04296 D6 -2.83935 0.00053 0.00000 0.04224 0.04221 -2.79714 D7 0.05535 -0.00044 0.00000 -0.02195 -0.02197 0.03338 D8 2.97926 -0.00008 0.00000 -0.00246 -0.00244 2.97682 D9 -2.90288 -0.00045 0.00000 -0.03016 -0.03018 -2.93306 D10 0.02102 -0.00009 0.00000 -0.01067 -0.01064 0.01038 D11 -2.89427 0.00015 0.00000 0.00881 0.00882 -2.88545 D12 1.06409 -0.00003 0.00000 0.00133 0.00128 1.06538 D13 -0.94077 -0.00024 0.00000 0.00090 0.00105 -0.93972 D14 -0.76868 0.00008 0.00000 0.01100 0.01097 -0.75771 D15 -3.09351 -0.00010 0.00000 0.00351 0.00343 -3.09007 D16 1.18482 -0.00031 0.00000 0.00308 0.00320 1.18801 D17 1.25320 0.00022 0.00000 0.01504 0.01499 1.26819 D18 -1.07163 0.00004 0.00000 0.00755 0.00746 -1.06417 D19 -3.07649 -0.00017 0.00000 0.00712 0.00722 -3.06927 D20 -0.38227 -0.00036 0.00000 -0.02301 -0.02296 -0.40523 D21 -2.54436 -0.00029 0.00000 -0.02618 -0.02615 -2.57050 D22 1.74112 -0.00038 0.00000 -0.02930 -0.02926 1.71186 D23 1.24301 -0.00013 0.00000 -0.00249 -0.00249 1.24052 D24 -0.91908 -0.00005 0.00000 -0.00566 -0.00567 -0.92475 D25 -2.91679 -0.00015 0.00000 -0.00877 -0.00879 -2.92557 D26 3.03969 -0.00022 0.00000 -0.01669 -0.01667 3.02302 D27 0.87760 -0.00014 0.00000 -0.01987 -0.01986 0.85775 D28 -1.12011 -0.00024 0.00000 -0.02298 -0.02297 -1.14308 D29 1.18010 0.00006 0.00000 0.00239 0.00240 1.18251 D30 -1.74210 -0.00034 0.00000 -0.01791 -0.01788 -1.75999 D31 3.02078 -0.00005 0.00000 0.00364 0.00364 3.02442 D32 0.09857 -0.00046 0.00000 -0.01666 -0.01665 0.08192 D33 -0.67043 0.00032 0.00000 0.00271 0.00271 -0.66773 D34 2.69055 -0.00008 0.00000 -0.01759 -0.01758 2.67297 D35 -0.94472 0.00004 0.00000 0.00988 0.00988 -0.93484 D36 2.99378 0.00019 0.00000 0.01687 0.01689 3.01067 D37 1.05402 0.00035 0.00000 0.01262 0.01264 1.06666 D38 -3.07306 -0.00004 0.00000 0.00845 0.00843 -3.06463 D39 0.86544 0.00012 0.00000 0.01544 0.01544 0.88088 D40 -1.07433 0.00027 0.00000 0.01119 0.01120 -1.06313 D41 1.17085 -0.00015 0.00000 0.00541 0.00538 1.17623 D42 -1.17384 0.00001 0.00000 0.01241 0.01239 -1.16144 D43 -3.11360 0.00016 0.00000 0.00816 0.00815 -3.10545 D44 2.90104 -0.00020 0.00000 0.00581 0.00582 2.90686 D45 -1.37503 -0.00021 0.00000 0.00702 0.00703 -1.36800 D46 0.72141 -0.00018 0.00000 0.00554 0.00553 0.72695 D47 1.03024 0.00026 0.00000 0.00543 0.00542 1.03566 D48 3.03736 0.00025 0.00000 0.00664 0.00663 3.04399 D49 -1.14938 0.00028 0.00000 0.00516 0.00514 -1.14425 D50 -0.76681 0.00018 0.00000 0.00448 0.00449 -0.76232 D51 1.24031 0.00017 0.00000 0.00569 0.00569 1.24600 D52 -2.94643 0.00020 0.00000 0.00421 0.00420 -2.94223 D53 -0.07175 0.00015 0.00000 -0.00751 -0.00750 -0.07924 D54 1.89801 -0.00039 0.00000 -0.01962 -0.01962 1.87840 D55 -1.99900 0.00037 0.00000 -0.00852 -0.00857 -2.00756 D56 -1.62018 -0.00063 0.00000 -0.06487 -0.06487 -1.68505 D57 0.34959 -0.00116 0.00000 -0.07699 -0.07699 0.27259 D58 2.73576 -0.00040 0.00000 -0.06589 -0.06594 2.66982 D59 1.82591 0.00011 0.00000 0.00204 0.00203 1.82794 D60 -2.48752 -0.00042 0.00000 -0.01008 -0.01009 -2.49761 D61 -0.10134 0.00034 0.00000 0.00102 0.00096 -0.10038 D62 1.96404 -0.00056 0.00000 -0.01784 -0.01786 1.94618 D63 -2.87695 0.00007 0.00000 0.02944 0.02910 -2.84785 D64 0.02876 -0.00043 0.00000 -0.02044 -0.02038 0.00839 D65 -1.89356 -0.00049 0.00000 0.01507 0.01509 -1.87847 D66 0.13225 -0.00005 0.00000 0.01911 0.01912 0.15137 D67 2.67396 0.00050 0.00000 0.02398 0.02400 2.69796 D68 -0.19734 0.00015 0.00000 0.00310 0.00312 -0.19421 D69 1.96596 0.00023 0.00000 0.00831 0.00833 1.97429 D70 -2.31092 0.00025 0.00000 0.01027 0.01030 -2.30063 D71 -2.38884 0.00026 0.00000 0.00547 0.00548 -2.38336 D72 -0.22554 0.00034 0.00000 0.01068 0.01068 -0.21486 D73 1.78076 0.00036 0.00000 0.01264 0.01265 1.79341 D74 1.87624 0.00020 0.00000 0.00457 0.00458 1.88082 D75 -2.24364 0.00028 0.00000 0.00978 0.00978 -2.23386 D76 -0.23734 0.00030 0.00000 0.01174 0.01175 -0.22559 D77 0.05314 0.00040 0.00000 0.03143 0.03137 0.08452 D78 -1.99628 0.00057 0.00000 0.03177 0.03179 -1.96449 D79 2.07607 0.00031 0.00000 0.03082 0.03079 2.10686 D80 -0.11345 -0.00011 0.00000 -0.03069 -0.03060 -0.14405 D81 1.92172 -0.00028 0.00000 -0.03033 -0.03033 1.89139 D82 -2.13581 -0.00012 0.00000 -0.03025 -0.03019 -2.16600 Item Value Threshold Converged? Maximum Force 0.004979 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.066415 0.001800 NO RMS Displacement 0.014121 0.001200 NO Predicted change in Energy=-1.967049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709757 0.749280 1.453205 2 6 0 -1.136587 1.403068 0.316266 3 6 0 -0.917406 -1.308726 0.238585 4 6 0 -0.611901 -0.654262 1.434023 5 1 0 -0.297856 1.306008 2.292274 6 1 0 -0.137992 -1.183401 2.253385 7 6 0 0.685361 0.698889 -0.919957 8 1 0 0.330864 1.469054 -1.570837 9 6 0 0.600682 -0.698872 -0.921057 10 1 0 0.329665 -1.363210 -1.727119 11 1 0 -0.745511 -2.384909 0.157821 12 1 0 -1.031502 2.481112 0.224669 13 6 0 -2.067939 -0.777574 -0.592771 14 1 0 -2.066897 -1.210161 -1.608881 15 1 0 -3.008025 -1.133519 -0.118212 16 6 0 -2.087004 0.762133 -0.660447 17 1 0 -1.873956 1.103223 -1.692181 18 1 0 -3.112568 1.128390 -0.441281 19 8 0 1.758864 1.113706 -0.126886 20 8 0 1.726655 -1.213633 -0.216574 21 6 0 2.399363 -0.087740 0.396871 22 1 0 2.237858 -0.115725 1.482098 23 1 0 3.443685 -0.090382 0.059283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379223 0.000000 3 C 2.398710 2.721746 0.000000 4 C 1.407080 2.399434 1.396685 0.000000 5 H 1.087954 2.148836 3.382058 2.162840 0.000000 6 H 2.168515 3.382226 2.163935 1.084405 2.494840 7 C 2.753324 2.311625 2.818085 3.009174 3.413756 8 H 3.278079 2.391427 3.542351 3.798218 3.917333 9 C 3.074331 2.994532 2.005314 2.649292 3.892609 10 H 3.956953 3.738665 2.328551 3.373718 4.865596 11 H 3.391525 3.811406 1.092813 2.154457 4.287092 12 H 2.147572 1.087019 3.791581 3.386617 2.488794 13 C 2.891705 2.539481 1.515586 2.498629 3.974668 14 H 3.880414 3.376483 2.178113 3.418377 4.967859 15 H 3.361000 3.182032 2.128072 2.894915 4.371127 16 C 2.522796 1.506008 2.542572 2.927269 3.495055 17 H 3.372550 2.160435 3.234246 3.801932 4.289650 18 H 3.083230 2.133970 3.349700 3.598326 3.927655 19 O 2.953572 2.943425 3.628246 3.344051 3.181102 20 O 3.546448 3.915252 2.684636 2.916540 4.091644 21 C 3.388668 3.838222 3.537912 3.234863 3.579116 22 H 3.072052 3.879791 3.595173 2.900597 3.017873 23 H 4.460844 4.824451 4.531625 4.319218 4.575509 6 7 8 9 10 6 H 0.000000 7 C 3.780348 0.000000 8 H 4.677609 1.068863 0.000000 9 C 3.295071 1.400324 2.279236 0.000000 10 H 4.011913 2.242829 2.836573 1.079135 0.000000 11 H 2.490802 3.566344 4.358884 2.412247 2.398514 12 H 4.282839 2.726556 2.470657 3.753533 4.521180 13 C 3.462658 3.141283 3.429025 2.689889 2.716288 14 H 4.317233 3.419652 3.595678 2.801874 2.404354 15 H 3.723447 4.200192 4.475677 3.722397 3.712346 16 C 4.009261 2.785202 2.678551 3.070196 3.390451 17 H 4.879520 2.703687 2.238256 3.156899 3.307636 18 H 4.631815 3.851996 3.639942 4.166209 4.439642 19 O 3.813195 1.397657 2.061662 2.292931 3.276961 20 O 3.094918 2.288402 3.313468 1.424462 2.062935 21 C 3.329458 2.300135 3.251795 2.312070 3.228282 22 H 2.716520 2.973838 3.933010 2.965731 3.936559 23 H 4.340183 3.031536 3.844319 3.068223 3.808995 11 12 13 14 15 11 H 0.000000 12 H 4.874876 0.000000 13 C 2.212629 3.515884 0.000000 14 H 2.499466 4.249641 1.104361 0.000000 15 H 2.600219 4.133977 1.111604 1.764565 0.000000 16 C 3.517533 2.202817 1.541311 2.188578 2.176188 17 H 4.106453 2.506516 2.187174 2.322910 2.960828 18 H 4.278452 2.569860 2.178738 2.815233 2.287255 19 O 4.311991 3.127225 4.293998 4.715201 5.270041 20 O 2.761098 4.631767 3.838048 4.040986 4.736379 21 C 3.901841 4.289462 4.627316 5.022983 5.531619 22 H 3.975349 4.360437 4.825248 5.411365 5.578189 23 H 4.777439 5.164033 5.592442 5.865424 6.537905 16 17 18 19 20 16 C 0.000000 17 H 1.107342 0.000000 18 H 1.110838 1.760552 0.000000 19 O 3.898589 3.955710 4.881590 0.000000 20 O 4.317947 4.528757 5.380859 2.329290 0.000000 21 C 4.686970 4.903446 5.706387 1.458778 1.447925 22 H 4.905667 5.335626 5.820161 2.080809 2.086197 23 H 5.642101 5.724476 6.687333 2.079208 2.070261 21 22 23 21 C 0.000000 22 H 1.097536 0.000000 23 H 1.097534 1.865225 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695709 -0.882335 1.365250 2 6 0 1.187266 -1.375204 0.174575 3 6 0 0.826830 1.312573 0.406610 4 6 0 0.524146 0.507061 1.506729 5 1 0 0.291300 -1.554046 2.119507 6 1 0 0.000812 0.911527 2.366067 7 6 0 -0.635259 -0.620777 -1.030768 8 1 0 -0.222917 -1.290106 -1.754950 9 6 0 -0.624795 0.769776 -0.865962 10 1 0 -0.367619 1.537340 -1.579572 11 1 0 0.600382 2.380930 0.446310 12 1 0 1.141997 -2.438726 -0.045615 13 6 0 2.026019 0.940991 -0.442432 14 1 0 2.029599 1.490094 -1.400601 15 1 0 2.932701 1.284385 0.101324 16 6 0 2.128503 -0.577075 -0.688628 17 1 0 1.961889 -0.803907 -1.759606 18 1 0 3.165721 -0.915506 -0.479810 19 8 0 -1.706372 -1.179027 -0.327548 20 8 0 -1.795158 1.141318 -0.143954 21 6 0 -2.423623 -0.081087 0.311287 22 1 0 -2.293314 -0.173652 1.397122 23 1 0 -3.457079 -0.090200 -0.058127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608870 1.0750179 0.9871983 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9015332311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000336 -0.000842 0.000255 Ang= 0.11 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) = -0.544212570844E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 -0.000315098 0.002836158 0.000409202 2 6 -0.000005021 0.000049031 -0.000175644 3 6 -0.002213727 -0.000498945 0.002606036 4 6 0.000302099 -0.003331163 -0.001073408 5 1 -0.000184193 0.000060999 0.000107391 6 1 -0.000065757 -0.000040008 0.000016414 7 6 -0.000826573 -0.000369476 0.000729892 8 1 0.000419489 -0.000217353 -0.000351143 9 6 0.002730970 0.001168721 -0.001989892 10 1 -0.000515983 -0.000069070 0.000365045 11 1 0.000245622 0.000109440 -0.000060494 12 1 0.000205304 0.000050441 -0.000004812 13 6 0.000296104 -0.000041723 0.000043616 14 1 0.000323801 0.000059914 -0.000049218 15 1 -0.000081433 -0.000108137 -0.000262892 16 6 -0.000161608 0.000214345 -0.000300605 17 1 -0.000428435 0.000141530 -0.000041272 18 1 0.000072645 -0.000147154 0.000462417 19 8 0.000635374 0.000128565 -0.000515934 20 8 -0.000044612 0.000096398 -0.000107303 21 6 -0.000255776 -0.000059922 0.000058056 22 1 -0.000183875 -0.000002402 -0.000025186 23 1 0.000050683 -0.000030191 0.000159732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003331163 RMS 0.000846400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650375 RMS 0.000319870 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05679 0.00197 0.00324 0.00483 0.00719 Eigenvalues --- 0.01085 0.01279 0.01594 0.01803 0.02126 Eigenvalues --- 0.02296 0.02353 0.02693 0.02985 0.03099 Eigenvalues --- 0.03348 0.03485 0.03865 0.04041 0.04153 Eigenvalues --- 0.04422 0.05315 0.05691 0.05833 0.06417 Eigenvalues --- 0.06670 0.06715 0.07017 0.07027 0.07314 Eigenvalues --- 0.07987 0.08529 0.08939 0.09229 0.10087 Eigenvalues --- 0.10189 0.10293 0.12236 0.14524 0.18977 Eigenvalues --- 0.23546 0.24350 0.24400 0.25219 0.25275 Eigenvalues --- 0.25286 0.25940 0.26173 0.26421 0.26636 Eigenvalues --- 0.26896 0.27488 0.28482 0.31227 0.31859 Eigenvalues --- 0.32227 0.33117 0.33263 0.35391 0.37130 Eigenvalues --- 0.43328 0.46799 0.60757 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55022 -0.54368 0.17426 -0.16613 -0.14188 D20 R13 D54 D6 D3 1 -0.13314 0.12776 0.12411 0.12249 0.11879 RFO step: Lambda0=5.194226189D-05 Lambda=-4.76782312D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01777665 RMS(Int)= 0.00032980 Iteration 2 RMS(Cart)= 0.00029934 RMS(Int)= 0.00019318 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60635 0.00007 0.00000 0.00987 0.00989 2.61624 R2 2.65900 0.00265 0.00000 -0.00142 -0.00139 2.65761 R3 2.05594 0.00004 0.00000 -0.00124 -0.00124 2.05469 R4 4.36834 0.00081 0.00000 -0.10112 -0.10122 4.26712 R5 2.05417 0.00007 0.00000 0.00130 0.00130 2.05547 R6 2.84594 0.00018 0.00000 0.00234 0.00238 2.84832 R7 2.63935 -0.00110 0.00000 -0.00426 -0.00424 2.63511 R8 3.78949 0.00201 0.00000 0.08938 0.08934 3.87883 R9 2.06512 -0.00006 0.00000 -0.00342 -0.00342 2.06169 R10 2.86404 -0.00005 0.00000 -0.00535 -0.00525 2.85879 R11 2.04923 0.00000 0.00000 0.00076 0.00076 2.04998 R12 2.01986 -0.00008 0.00000 0.00190 0.00190 2.02176 R13 2.64623 -0.00032 0.00000 0.00270 0.00267 2.64890 R14 2.64119 0.00015 0.00000 0.00759 0.00765 2.64883 R15 2.03927 -0.00010 0.00000 -0.00486 -0.00486 2.03441 R16 2.69184 -0.00022 0.00000 -0.00991 -0.00985 2.68199 R17 2.08694 0.00002 0.00000 0.00056 0.00056 2.08750 R18 2.10063 -0.00001 0.00000 0.00041 0.00041 2.10104 R19 2.91266 0.00034 0.00000 0.00099 0.00117 2.91383 R20 2.09257 0.00000 0.00000 -0.00133 -0.00133 2.09125 R21 2.09918 -0.00002 0.00000 0.00068 0.00068 2.09986 R22 2.75669 -0.00001 0.00000 -0.00217 -0.00232 2.75437 R23 2.73618 -0.00011 0.00000 0.00227 0.00213 2.73831 R24 2.07404 0.00000 0.00000 0.00030 0.00030 2.07434 R25 2.07404 0.00000 0.00000 -0.00057 -0.00057 2.07347 A1 2.07501 -0.00032 0.00000 -0.00619 -0.00607 2.06894 A2 2.10639 0.00011 0.00000 0.00029 0.00021 2.10660 A3 2.08819 0.00021 0.00000 0.00414 0.00405 2.09224 A4 1.62335 0.00022 0.00000 0.02068 0.02087 1.64421 A5 2.10558 -0.00006 0.00000 0.00014 0.00019 2.10577 A6 2.12725 -0.00009 0.00000 -0.00537 -0.00592 2.12133 A7 1.75265 -0.00007 0.00000 -0.02245 -0.02250 1.73015 A8 1.59172 -0.00004 0.00000 0.02191 0.02193 1.61366 A9 2.01355 0.00011 0.00000 -0.00093 -0.00071 2.01284 A10 1.75877 0.00006 0.00000 -0.01391 -0.01370 1.74507 A11 2.08323 -0.00018 0.00000 0.00459 0.00430 2.08753 A12 2.06159 0.00022 0.00000 0.01111 0.01064 2.07223 A13 1.70891 0.00009 0.00000 -0.00513 -0.00513 1.70378 A14 1.72227 -0.00038 0.00000 -0.02235 -0.02230 1.69997 A15 2.00865 0.00008 0.00000 0.00621 0.00598 2.01463 A16 2.05315 -0.00011 0.00000 0.00230 0.00243 2.05557 A17 2.10229 0.00006 0.00000 -0.00297 -0.00303 2.09925 A18 2.11024 0.00005 0.00000 -0.00083 -0.00092 2.10932 A19 1.41492 0.00008 0.00000 0.03669 0.03714 1.45206 A20 1.83053 0.00011 0.00000 0.01347 0.01337 1.84390 A21 1.78391 0.00009 0.00000 0.01321 0.01332 1.79723 A22 2.34437 -0.00016 0.00000 -0.01188 -0.01315 2.33122 A23 1.96754 0.00003 0.00000 -0.00564 -0.00667 1.96087 A24 1.92106 0.00003 0.00000 -0.00510 -0.00544 1.91562 A25 1.92718 0.00007 0.00000 -0.01338 -0.01357 1.91361 A26 1.62543 -0.00020 0.00000 -0.02552 -0.02524 1.60018 A27 1.77471 -0.00020 0.00000 -0.00422 -0.00412 1.77059 A28 2.25269 0.00004 0.00000 0.01401 0.01336 2.26606 A29 1.88864 0.00013 0.00000 0.00516 0.00514 1.89378 A30 1.92353 0.00004 0.00000 0.01223 0.01177 1.93529 A31 1.94627 -0.00002 0.00000 0.00039 0.00036 1.94663 A32 1.87088 -0.00017 0.00000 0.00103 0.00103 1.87192 A33 1.96446 0.00026 0.00000 -0.00012 -0.00009 1.96437 A34 1.84229 0.00005 0.00000 -0.00111 -0.00110 1.84118 A35 1.92934 -0.00018 0.00000 -0.00021 -0.00019 1.92915 A36 1.90515 0.00006 0.00000 -0.00002 -0.00005 1.90510 A37 1.97019 0.00006 0.00000 0.00020 0.00012 1.97031 A38 1.93024 -0.00003 0.00000 0.00312 0.00314 1.93338 A39 1.89058 -0.00002 0.00000 -0.00433 -0.00434 1.88624 A40 1.92435 -0.00001 0.00000 0.00378 0.00381 1.92816 A41 1.90935 -0.00003 0.00000 -0.00427 -0.00428 1.90507 A42 1.83371 0.00002 0.00000 0.00130 0.00130 1.83501 A43 1.87185 -0.00017 0.00000 -0.00106 -0.00113 1.87072 A44 1.87107 -0.00005 0.00000 -0.00137 -0.00143 1.86963 A45 1.85909 0.00007 0.00000 -0.00019 -0.00047 1.85862 A46 1.88747 -0.00006 0.00000 0.00112 0.00118 1.88865 A47 1.88528 0.00005 0.00000 0.00147 0.00153 1.88681 A48 1.90787 0.00000 0.00000 -0.00162 -0.00156 1.90631 A49 1.88587 -0.00006 0.00000 -0.00077 -0.00071 1.88516 A50 2.03096 0.00001 0.00000 0.00001 0.00001 2.03097 D1 -1.10674 0.00002 0.00000 -0.00973 -0.00972 -1.11646 D2 -2.92160 -0.00003 0.00000 0.00383 0.00377 -2.91783 D3 0.52148 0.00010 0.00000 0.02863 0.02856 0.55004 D4 1.85782 0.00004 0.00000 -0.02070 -0.02063 1.83719 D5 0.04296 -0.00001 0.00000 -0.00714 -0.00714 0.03582 D6 -2.79714 0.00012 0.00000 0.01765 0.01765 -2.77950 D7 0.03338 -0.00010 0.00000 -0.02093 -0.02089 0.01249 D8 2.97682 -0.00009 0.00000 -0.02942 -0.02935 2.94747 D9 -2.93306 -0.00011 0.00000 -0.00969 -0.00968 -2.94274 D10 0.01038 -0.00010 0.00000 -0.01818 -0.01814 -0.00776 D11 -2.88545 -0.00008 0.00000 0.00575 0.00609 -2.87936 D12 1.06538 0.00006 0.00000 0.00959 0.00973 1.07511 D13 -0.93972 -0.00005 0.00000 0.00512 0.00532 -0.93440 D14 -0.75771 -0.00010 0.00000 0.00709 0.00725 -0.75046 D15 -3.09007 0.00004 0.00000 0.01093 0.01089 -3.07918 D16 1.18801 -0.00006 0.00000 0.00646 0.00648 1.19450 D17 1.26819 0.00000 0.00000 0.00831 0.00837 1.27656 D18 -1.06417 0.00014 0.00000 0.01215 0.01201 -1.05216 D19 -3.06927 0.00003 0.00000 0.00767 0.00761 -3.06166 D20 -0.40523 -0.00024 0.00000 -0.03490 -0.03487 -0.44010 D21 -2.57050 -0.00025 0.00000 -0.04239 -0.04239 -2.61289 D22 1.71186 -0.00025 0.00000 -0.04317 -0.04317 1.66869 D23 1.24052 -0.00001 0.00000 0.00284 0.00289 1.24341 D24 -0.92475 -0.00002 0.00000 -0.00466 -0.00464 -0.92939 D25 -2.92557 -0.00002 0.00000 -0.00543 -0.00542 -2.93099 D26 3.02302 -0.00009 0.00000 -0.01155 -0.01152 3.01149 D27 0.85775 -0.00010 0.00000 -0.01904 -0.01905 0.83870 D28 -1.14308 -0.00010 0.00000 -0.01982 -0.01983 -1.16291 D29 1.18251 -0.00022 0.00000 -0.01447 -0.01446 1.16805 D30 -1.75999 -0.00024 0.00000 -0.00569 -0.00569 -1.76568 D31 3.02442 -0.00014 0.00000 -0.02787 -0.02784 2.99658 D32 0.08192 -0.00016 0.00000 -0.01908 -0.01907 0.06285 D33 -0.66773 0.00011 0.00000 0.01665 0.01677 -0.65096 D34 2.67297 0.00010 0.00000 0.02544 0.02553 2.69850 D35 -0.93484 -0.00021 0.00000 0.01052 0.01043 -0.92441 D36 3.01067 -0.00017 0.00000 0.01473 0.01451 3.02518 D37 1.06666 -0.00013 0.00000 0.00893 0.00890 1.07556 D38 -3.06463 -0.00006 0.00000 0.01120 0.01122 -3.05341 D39 0.88088 -0.00002 0.00000 0.01541 0.01530 0.89618 D40 -1.06313 0.00001 0.00000 0.00961 0.00969 -1.05344 D41 1.17623 -0.00008 0.00000 0.01122 0.01122 1.18745 D42 -1.16144 -0.00004 0.00000 0.01543 0.01530 -1.14615 D43 -3.10545 -0.00001 0.00000 0.00963 0.00969 -3.09576 D44 2.90686 -0.00006 0.00000 -0.02366 -0.02373 2.88314 D45 -1.36800 -0.00012 0.00000 -0.02419 -0.02426 -1.39226 D46 0.72695 0.00000 0.00000 -0.02360 -0.02369 0.70326 D47 1.03566 0.00002 0.00000 0.00269 0.00266 1.03832 D48 3.04399 -0.00003 0.00000 0.00217 0.00213 3.04612 D49 -1.14425 0.00008 0.00000 0.00276 0.00269 -1.14156 D50 -0.76232 0.00009 0.00000 0.01840 0.01846 -0.74386 D51 1.24600 0.00004 0.00000 0.01787 0.01793 1.26393 D52 -2.94223 0.00016 0.00000 0.01846 0.01849 -2.92374 D53 -0.07924 -0.00006 0.00000 -0.01078 -0.01074 -0.08998 D54 1.87840 -0.00025 0.00000 -0.05209 -0.05240 1.82600 D55 -2.00756 0.00008 0.00000 -0.00195 -0.00192 -2.00948 D56 -1.68505 -0.00024 0.00000 -0.07296 -0.07255 -1.75760 D57 0.27259 -0.00043 0.00000 -0.11427 -0.11421 0.15838 D58 2.66982 -0.00010 0.00000 -0.06413 -0.06373 2.60609 D59 1.82794 0.00011 0.00000 0.00866 0.00867 1.83661 D60 -2.49761 -0.00008 0.00000 -0.03265 -0.03299 -2.53060 D61 -0.10038 0.00025 0.00000 0.01749 0.01749 -0.08289 D62 1.94618 -0.00014 0.00000 -0.01469 -0.01480 1.93138 D63 -2.84785 0.00000 0.00000 0.02994 0.03012 -2.81773 D64 0.00839 -0.00031 0.00000 -0.03425 -0.03420 -0.02581 D65 -1.87847 -0.00012 0.00000 0.02143 0.02155 -1.85692 D66 0.15137 -0.00008 0.00000 0.00644 0.00639 0.15775 D67 2.69796 0.00017 0.00000 0.04794 0.04795 2.74590 D68 -0.19421 0.00023 0.00000 0.03207 0.03205 -0.16217 D69 1.97429 0.00023 0.00000 0.03919 0.03919 2.01348 D70 -2.30063 0.00023 0.00000 0.04043 0.04043 -2.26019 D71 -2.38336 0.00020 0.00000 0.03181 0.03178 -2.35158 D72 -0.21486 0.00020 0.00000 0.03892 0.03892 -0.17594 D73 1.79341 0.00021 0.00000 0.04017 0.04016 1.83358 D74 1.88082 0.00022 0.00000 0.03327 0.03325 1.91406 D75 -2.23386 0.00022 0.00000 0.04039 0.04039 -2.19348 D76 -0.22559 0.00023 0.00000 0.04163 0.04163 -0.18396 D77 0.08452 0.00025 0.00000 0.03675 0.03675 0.12127 D78 -1.96449 0.00025 0.00000 0.03818 0.03822 -1.92627 D79 2.10686 0.00024 0.00000 0.03648 0.03644 2.14330 D80 -0.14405 -0.00010 0.00000 -0.02642 -0.02642 -0.17047 D81 1.89139 -0.00014 0.00000 -0.02603 -0.02608 1.86531 D82 -2.16600 -0.00017 0.00000 -0.02765 -0.02761 -2.19361 Item Value Threshold Converged? Maximum Force 0.002650 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.075795 0.001800 NO RMS Displacement 0.017741 0.001200 NO Predicted change in Energy=-2.339546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700284 0.744260 1.452542 2 6 0 -1.109320 1.391387 0.299012 3 6 0 -0.936964 -1.320571 0.256514 4 6 0 -0.615930 -0.659510 1.441587 5 1 0 -0.285300 1.305299 2.286351 6 1 0 -0.132114 -1.184773 2.258179 7 6 0 0.674529 0.717501 -0.910371 8 1 0 0.348635 1.484182 -1.581649 9 6 0 0.606627 -0.682348 -0.936431 10 1 0 0.307560 -1.343600 -1.731600 11 1 0 -0.752764 -2.392449 0.170306 12 1 0 -0.991394 2.467715 0.195466 13 6 0 -2.071224 -0.786211 -0.589951 14 1 0 -2.058396 -1.220153 -1.605726 15 1 0 -3.020252 -1.137070 -0.129088 16 6 0 -2.081976 0.754093 -0.659974 17 1 0 -1.893236 1.095860 -1.695456 18 1 0 -3.100771 1.123130 -0.413740 19 8 0 1.760433 1.124630 -0.123080 20 8 0 1.731299 -1.200882 -0.243247 21 6 0 2.388512 -0.081681 0.401118 22 1 0 2.199740 -0.124959 1.481594 23 1 0 3.440686 -0.081101 0.089920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384455 0.000000 3 C 2.397922 2.717762 0.000000 4 C 1.406346 2.398978 1.394440 0.000000 5 H 1.087296 2.153123 3.382321 2.164120 0.000000 6 H 2.166342 3.380809 2.161686 1.084805 2.494938 7 C 2.733896 2.258063 2.848204 3.015485 3.389072 8 H 3.294546 2.381413 3.591413 3.829590 3.923684 9 C 3.074154 2.961616 2.052589 2.673974 3.890064 10 H 3.938740 3.689321 2.345628 3.374897 4.848925 11 H 3.389075 3.802777 1.091001 2.153591 4.285966 12 H 2.152970 1.087708 3.789168 3.387230 2.494309 13 C 2.897171 2.541151 1.512808 2.502215 3.979580 14 H 3.880256 3.368815 2.176150 3.417769 4.966894 15 H 3.379824 3.198128 2.126605 2.911331 4.390840 16 C 2.524261 1.507268 2.540715 2.926453 3.494668 17 H 3.384767 2.163276 3.250197 3.814954 4.299315 18 H 3.064129 2.132101 3.332112 3.576937 3.905196 19 O 2.946590 2.912869 3.660471 3.358339 3.165915 20 O 3.545685 3.883687 2.717300 2.939598 4.092246 21 C 3.365759 3.796733 3.551697 3.231583 3.553461 22 H 3.027628 3.827230 3.573405 2.866242 2.978035 23 H 4.436845 4.786909 4.552786 4.314822 4.541958 6 7 8 9 10 6 H 0.000000 7 C 3.782728 0.000000 8 H 4.700928 1.069870 0.000000 9 C 3.317183 1.401736 2.275240 0.000000 10 H 4.017074 2.248826 2.832053 1.076564 0.000000 11 H 2.490563 3.588427 4.394393 2.448929 2.416943 12 H 4.281800 2.657334 2.433342 3.709145 4.463965 13 C 3.468551 3.146900 3.463217 2.702170 2.696786 14 H 4.317589 3.421535 3.620471 2.799917 2.372516 15 H 3.747354 4.207285 4.508913 3.743371 3.699329 16 C 4.009586 2.768097 2.700072 3.060780 3.355381 17 H 4.892246 2.711629 2.278099 3.160294 3.285692 18 H 4.612862 3.829370 3.659614 4.156652 4.408881 19 O 3.819093 1.401702 2.061522 2.293028 3.284865 20 O 3.119248 2.289543 3.303430 1.419250 2.064606 21 C 3.319494 2.301398 3.247213 2.307586 3.235937 22 H 2.676534 2.959308 3.924205 2.948820 3.923016 23 H 4.322539 3.047945 3.847731 3.073563 3.837749 11 12 13 14 15 11 H 0.000000 12 H 4.866083 0.000000 13 C 2.212764 3.517236 0.000000 14 H 2.496646 4.240655 1.104657 0.000000 15 H 2.609045 4.149226 1.111823 1.764236 0.000000 16 C 3.515237 2.204008 1.541932 2.189212 2.176855 17 H 4.117043 2.504175 2.189980 2.323628 2.951211 18 H 4.267733 2.574590 2.176374 2.828136 2.279476 19 O 4.332675 3.078619 4.307073 4.720138 5.288693 20 O 2.785933 4.589567 3.840747 4.027221 4.753351 21 C 3.906473 4.238570 4.622534 5.009844 5.536216 22 H 3.946931 4.308064 4.792670 5.372404 5.555806 23 H 4.788926 5.113798 5.598264 5.866222 6.550325 16 17 18 19 20 16 C 0.000000 17 H 1.106639 0.000000 18 H 1.111199 1.761159 0.000000 19 O 3.897392 3.977750 4.869886 0.000000 20 O 4.305422 4.530032 5.364607 2.328797 0.000000 21 C 4.670086 4.910763 5.678714 1.457550 1.449050 22 H 4.867458 5.323204 5.765886 2.080731 2.086175 23 H 5.635574 5.746610 6.670420 2.079040 2.070486 21 22 23 21 C 0.000000 22 H 1.097696 0.000000 23 H 1.097231 1.865108 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677911 -0.861156 1.380295 2 6 0 1.142446 -1.373922 0.181131 3 6 0 0.864136 1.320465 0.402605 4 6 0 0.538416 0.532591 1.506064 5 1 0 0.263637 -1.517817 2.141469 6 1 0 0.012875 0.955219 2.355766 7 6 0 -0.634209 -0.648171 -1.008673 8 1 0 -0.260687 -1.331206 -1.742544 9 6 0 -0.621066 0.748783 -0.893727 10 1 0 -0.327560 1.496954 -1.610026 11 1 0 0.640016 2.388093 0.417604 12 1 0 1.069951 -2.438049 -0.032148 13 6 0 2.040532 0.915677 -0.458108 14 1 0 2.037294 1.448496 -1.425765 15 1 0 2.962479 1.253188 0.063669 16 6 0 2.114040 -0.608409 -0.680177 17 1 0 1.966289 -0.851350 -1.749663 18 1 0 3.139799 -0.962600 -0.441161 19 8 0 -1.723507 -1.171782 -0.298723 20 8 0 -1.783225 1.153554 -0.186751 21 6 0 -2.412389 -0.047985 0.323349 22 1 0 -2.253984 -0.106336 1.407987 23 1 0 -3.455160 -0.056012 -0.017941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9555475 1.0766360 0.9897358 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9346447268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.009848 -0.000410 0.005898 Ang= 1.32 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) = -0.572726653667E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-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 -0.001141152 0.004579455 -0.002620743 2 6 0.001128334 -0.001194049 0.001920605 3 6 -0.001266265 -0.000133971 0.002744374 4 6 0.000475247 -0.003653154 -0.002097543 5 1 -0.000231433 0.000069012 0.000046181 6 1 -0.000476934 -0.000234466 0.000310750 7 6 -0.000204571 -0.003036433 -0.000420533 8 1 -0.000055008 -0.000122364 0.000000305 9 6 0.002253482 0.003973384 -0.001587492 10 1 -0.000301819 -0.000273903 0.000413030 11 1 0.000169781 -0.000108070 -0.000176274 12 1 -0.000055745 -0.000131969 0.000512195 13 6 0.000041927 0.000196569 0.000110492 14 1 0.000326633 0.000033969 0.000007436 15 1 -0.000076470 -0.000045609 -0.000283478 16 6 -0.000490833 0.000225893 0.000606231 17 1 -0.000207310 -0.000062758 -0.000037934 18 1 0.000079549 0.000053561 0.000228473 19 8 0.000206069 -0.000018330 -0.000244809 20 8 -0.000180269 -0.000311065 0.000458648 21 6 0.000016220 0.000214149 0.000041065 22 1 -0.000016995 -0.000053506 0.000037868 23 1 0.000007563 0.000033656 0.000031152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004579455 RMS 0.001192621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003150952 RMS 0.000476113 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 --- -0.05530 0.00186 0.00252 0.00486 0.00641 Eigenvalues --- 0.01112 0.01257 0.01595 0.01793 0.02131 Eigenvalues --- 0.02301 0.02356 0.02707 0.02985 0.03099 Eigenvalues --- 0.03351 0.03498 0.03869 0.04053 0.04151 Eigenvalues --- 0.04438 0.05320 0.05690 0.05838 0.06414 Eigenvalues --- 0.06662 0.06726 0.07019 0.07030 0.07325 Eigenvalues --- 0.07981 0.08530 0.08940 0.09233 0.10077 Eigenvalues --- 0.10171 0.10309 0.12255 0.14564 0.19006 Eigenvalues --- 0.23561 0.24359 0.24403 0.25219 0.25275 Eigenvalues --- 0.25286 0.25951 0.26173 0.26423 0.26639 Eigenvalues --- 0.26898 0.27490 0.28507 0.31245 0.31898 Eigenvalues --- 0.32241 0.33122 0.33284 0.35407 0.37143 Eigenvalues --- 0.43304 0.46805 0.60775 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.58245 -0.51006 0.19250 -0.16443 0.14975 D58 D34 R13 D20 D33 1 -0.13488 -0.12674 0.12643 -0.12033 -0.11846 RFO step: Lambda0=9.639624634D-05 Lambda=-4.96837429D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02480341 RMS(Int)= 0.00048464 Iteration 2 RMS(Cart)= 0.00048307 RMS(Int)= 0.00027054 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61624 -0.00315 0.00000 -0.00185 -0.00170 2.61454 R2 2.65761 0.00301 0.00000 0.00040 0.00066 2.65827 R3 2.05469 -0.00002 0.00000 -0.00072 -0.00072 2.05397 R4 4.26712 0.00092 0.00000 -0.13151 -0.13162 4.13550 R5 2.05547 -0.00019 0.00000 0.00132 0.00132 2.05679 R6 2.84832 -0.00018 0.00000 0.00408 0.00402 2.85235 R7 2.63511 -0.00209 0.00000 -0.00793 -0.00783 2.62728 R8 3.87883 0.00159 0.00000 0.09190 0.09183 3.97066 R9 2.06169 0.00015 0.00000 -0.00248 -0.00248 2.05921 R10 2.85879 -0.00007 0.00000 -0.00318 -0.00310 2.85570 R11 2.04998 0.00013 0.00000 0.00154 0.00154 2.05152 R12 2.02176 -0.00007 0.00000 0.00311 0.00311 2.02487 R13 2.64890 -0.00228 0.00000 -0.00954 -0.00965 2.63924 R14 2.64883 0.00015 0.00000 0.01082 0.01086 2.65969 R15 2.03441 -0.00005 0.00000 -0.00398 -0.00398 2.03043 R16 2.68199 0.00029 0.00000 -0.00749 -0.00742 2.67458 R17 2.08750 -0.00002 0.00000 0.00061 0.00061 2.08810 R18 2.10104 -0.00004 0.00000 -0.00038 -0.00038 2.10066 R19 2.91383 -0.00005 0.00000 0.00173 0.00176 2.91559 R20 2.09125 -0.00002 0.00000 -0.00097 -0.00097 2.09028 R21 2.09986 0.00000 0.00000 -0.00013 -0.00013 2.09973 R22 2.75437 -0.00027 0.00000 -0.00497 -0.00511 2.74926 R23 2.73831 -0.00010 0.00000 0.00325 0.00312 2.74143 R24 2.07434 0.00004 0.00000 0.00041 0.00041 2.07475 R25 2.07347 0.00000 0.00000 -0.00016 -0.00016 2.07330 A1 2.06894 0.00005 0.00000 -0.00392 -0.00381 2.06514 A2 2.10660 -0.00008 0.00000 0.00251 0.00245 2.10904 A3 2.09224 0.00004 0.00000 0.00107 0.00102 2.09326 A4 1.64421 0.00006 0.00000 0.03086 0.03116 1.67538 A5 2.10577 -0.00018 0.00000 -0.00290 -0.00291 2.10286 A6 2.12133 0.00004 0.00000 -0.01230 -0.01338 2.10795 A7 1.73015 0.00018 0.00000 -0.01853 -0.01862 1.71153 A8 1.61366 0.00003 0.00000 0.02795 0.02814 1.64180 A9 2.01284 0.00006 0.00000 0.00215 0.00220 2.01504 A10 1.74507 -0.00021 0.00000 -0.01896 -0.01886 1.72621 A11 2.08753 0.00007 0.00000 0.00793 0.00773 2.09526 A12 2.07223 -0.00007 0.00000 0.00752 0.00684 2.07908 A13 1.70378 0.00013 0.00000 -0.00455 -0.00453 1.69925 A14 1.69997 -0.00001 0.00000 -0.02022 -0.02010 1.67987 A15 2.01463 0.00005 0.00000 0.00597 0.00573 2.02036 A16 2.05557 -0.00024 0.00000 0.00218 0.00224 2.05782 A17 2.09925 0.00019 0.00000 -0.00186 -0.00190 2.09735 A18 2.10932 0.00007 0.00000 0.00110 0.00106 2.11038 A19 1.45206 -0.00004 0.00000 0.04495 0.04549 1.49756 A20 1.84390 0.00027 0.00000 0.01943 0.01920 1.86311 A21 1.79723 -0.00028 0.00000 0.00298 0.00313 1.80036 A22 2.33122 -0.00009 0.00000 -0.01161 -0.01334 2.31787 A23 1.96087 -0.00009 0.00000 -0.01314 -0.01414 1.94672 A24 1.91562 0.00016 0.00000 -0.00565 -0.00605 1.90958 A25 1.91361 0.00016 0.00000 -0.01265 -0.01291 1.90070 A26 1.60018 -0.00030 0.00000 -0.03585 -0.03541 1.56478 A27 1.77059 -0.00033 0.00000 -0.00916 -0.00886 1.76173 A28 2.26606 0.00006 0.00000 0.01952 0.01869 2.28475 A29 1.89378 0.00032 0.00000 0.01021 0.00992 1.90370 A30 1.93529 -0.00012 0.00000 0.00834 0.00744 1.94274 A31 1.94663 -0.00003 0.00000 -0.00329 -0.00321 1.94342 A32 1.87192 0.00001 0.00000 0.00330 0.00335 1.87526 A33 1.96437 0.00000 0.00000 0.00108 0.00088 1.96525 A34 1.84118 0.00000 0.00000 -0.00087 -0.00090 1.84029 A35 1.92915 -0.00004 0.00000 0.00008 0.00017 1.92933 A36 1.90510 0.00006 0.00000 -0.00028 -0.00026 1.90484 A37 1.97031 0.00011 0.00000 -0.00012 -0.00050 1.96982 A38 1.93338 -0.00003 0.00000 0.00259 0.00270 1.93608 A39 1.88624 -0.00004 0.00000 -0.00370 -0.00358 1.88267 A40 1.92816 -0.00020 0.00000 -0.00100 -0.00085 1.92731 A41 1.90507 0.00014 0.00000 0.00038 0.00046 1.90553 A42 1.83501 0.00002 0.00000 0.00190 0.00184 1.83685 A43 1.87072 0.00007 0.00000 0.00000 -0.00005 1.87067 A44 1.86963 -0.00013 0.00000 -0.00194 -0.00193 1.86770 A45 1.85862 -0.00041 0.00000 -0.00024 -0.00047 1.85815 A46 1.88865 0.00009 0.00000 0.00399 0.00406 1.89271 A47 1.88681 0.00011 0.00000 0.00015 0.00017 1.88698 A48 1.90631 0.00009 0.00000 -0.00389 -0.00385 1.90246 A49 1.88516 0.00009 0.00000 0.00046 0.00053 1.88569 A50 2.03097 -0.00002 0.00000 -0.00044 -0.00044 2.03052 D1 -1.11646 0.00011 0.00000 -0.01061 -0.01057 -1.12703 D2 -2.91783 -0.00010 0.00000 -0.00740 -0.00741 -2.92524 D3 0.55004 0.00020 0.00000 0.04000 0.03978 0.58983 D4 1.83719 0.00019 0.00000 -0.01259 -0.01251 1.82468 D5 0.03582 -0.00003 0.00000 -0.00937 -0.00935 0.02647 D6 -2.77950 0.00028 0.00000 0.03803 0.03784 -2.74165 D7 0.01249 0.00002 0.00000 -0.01310 -0.01314 -0.00065 D8 2.94747 0.00013 0.00000 -0.00537 -0.00536 2.94211 D9 -2.94274 -0.00004 0.00000 -0.01131 -0.01138 -2.95412 D10 -0.00776 0.00007 0.00000 -0.00358 -0.00360 -0.01136 D11 -2.87936 -0.00003 0.00000 -0.01559 -0.01498 -2.89434 D12 1.07511 0.00004 0.00000 -0.01769 -0.01776 1.05735 D13 -0.93440 -0.00012 0.00000 -0.02017 -0.01992 -0.95432 D14 -0.75046 -0.00018 0.00000 -0.01478 -0.01441 -0.76487 D15 -3.07918 -0.00010 0.00000 -0.01688 -0.01718 -3.09636 D16 1.19450 -0.00026 0.00000 -0.01936 -0.01935 1.17515 D17 1.27656 -0.00008 0.00000 -0.00934 -0.00919 1.26737 D18 -1.05216 -0.00001 0.00000 -0.01144 -0.01197 -1.06412 D19 -3.06166 -0.00017 0.00000 -0.01392 -0.01413 -3.07580 D20 -0.44010 -0.00038 0.00000 -0.06424 -0.06410 -0.50420 D21 -2.61289 -0.00017 0.00000 -0.06482 -0.06469 -2.67758 D22 1.66869 -0.00017 0.00000 -0.06637 -0.06629 1.60239 D23 1.24341 -0.00028 0.00000 -0.01185 -0.01190 1.23151 D24 -0.92939 -0.00007 0.00000 -0.01243 -0.01249 -0.94187 D25 -2.93099 -0.00006 0.00000 -0.01398 -0.01409 -2.94508 D26 3.01149 -0.00005 0.00000 -0.01849 -0.01844 2.99306 D27 0.83870 0.00015 0.00000 -0.01907 -0.01903 0.81967 D28 -1.16291 0.00016 0.00000 -0.02062 -0.02063 -1.18353 D29 1.16805 -0.00021 0.00000 -0.02354 -0.02347 1.14458 D30 -1.76568 -0.00034 0.00000 -0.03095 -0.03094 -1.79662 D31 2.99658 -0.00017 0.00000 -0.03838 -0.03839 2.95819 D32 0.06285 -0.00030 0.00000 -0.04579 -0.04586 0.01699 D33 -0.65096 -0.00005 0.00000 0.00957 0.00968 -0.64128 D34 2.69850 -0.00018 0.00000 0.00216 0.00220 2.70070 D35 -0.92441 -0.00011 0.00000 -0.01363 -0.01345 -0.93786 D36 3.02518 -0.00008 0.00000 -0.01213 -0.01228 3.01290 D37 1.07556 0.00015 0.00000 -0.01142 -0.01138 1.06418 D38 -3.05341 -0.00016 0.00000 -0.01556 -0.01539 -3.06880 D39 0.89618 -0.00014 0.00000 -0.01405 -0.01421 0.88197 D40 -1.05344 0.00009 0.00000 -0.01335 -0.01332 -1.06676 D41 1.18745 -0.00024 0.00000 -0.01637 -0.01617 1.17128 D42 -1.14615 -0.00021 0.00000 -0.01486 -0.01500 -1.16114 D43 -3.09576 0.00002 0.00000 -0.01416 -0.01410 -3.10987 D44 2.88314 -0.00015 0.00000 -0.03818 -0.03824 2.84490 D45 -1.39226 -0.00015 0.00000 -0.03904 -0.03907 -1.43132 D46 0.70326 -0.00007 0.00000 -0.03655 -0.03664 0.66662 D47 1.03832 0.00013 0.00000 -0.00579 -0.00582 1.03250 D48 3.04612 0.00012 0.00000 -0.00665 -0.00665 3.03947 D49 -1.14156 0.00021 0.00000 -0.00416 -0.00422 -1.14578 D50 -0.74386 -0.00002 0.00000 0.00835 0.00837 -0.73550 D51 1.26393 -0.00002 0.00000 0.00750 0.00754 1.27147 D52 -2.92374 0.00006 0.00000 0.00998 0.00997 -2.91378 D53 -0.08998 0.00018 0.00000 0.02013 0.02027 -0.06972 D54 1.82600 -0.00007 0.00000 -0.03210 -0.03251 1.79349 D55 -2.00948 0.00033 0.00000 0.03186 0.03198 -1.97750 D56 -1.75760 0.00000 0.00000 -0.05890 -0.05836 -1.81596 D57 0.15838 -0.00024 0.00000 -0.11113 -0.11114 0.04724 D58 2.60609 0.00015 0.00000 -0.04717 -0.04665 2.55944 D59 1.83661 0.00006 0.00000 0.03057 0.03059 1.86719 D60 -2.53060 -0.00019 0.00000 -0.02166 -0.02219 -2.55279 D61 -0.08289 0.00021 0.00000 0.04230 0.04230 -0.04059 D62 1.93138 0.00004 0.00000 -0.01737 -0.01759 1.91378 D63 -2.81773 -0.00014 0.00000 0.03055 0.03057 -2.78716 D64 -0.02581 -0.00020 0.00000 -0.03860 -0.03847 -0.06428 D65 -1.85692 -0.00026 0.00000 -0.01422 -0.01403 -1.87095 D66 0.15775 -0.00012 0.00000 -0.02877 -0.02892 0.12884 D67 2.74590 0.00023 0.00000 0.02683 0.02667 2.77257 D68 -0.16217 0.00020 0.00000 0.05956 0.05958 -0.10258 D69 2.01348 0.00009 0.00000 0.06210 0.06211 2.07558 D70 -2.26019 0.00009 0.00000 0.06405 0.06411 -2.19608 D71 -2.35158 0.00027 0.00000 0.06302 0.06303 -2.28856 D72 -0.17594 0.00016 0.00000 0.06556 0.06555 -0.11039 D73 1.83358 0.00016 0.00000 0.06751 0.06755 1.90113 D74 1.91406 0.00026 0.00000 0.06418 0.06416 1.97822 D75 -2.19348 0.00015 0.00000 0.06673 0.06668 -2.12680 D76 -0.18396 0.00014 0.00000 0.06867 0.06869 -0.11527 D77 0.12127 0.00010 0.00000 0.01964 0.01960 0.14087 D78 -1.92627 0.00016 0.00000 0.02229 0.02230 -1.90397 D79 2.14330 0.00005 0.00000 0.02013 0.02006 2.16336 D80 -0.17047 0.00008 0.00000 0.00590 0.00584 -0.16463 D81 1.86531 0.00002 0.00000 0.00848 0.00841 1.87373 D82 -2.19361 0.00012 0.00000 0.00562 0.00562 -2.18799 Item Value Threshold Converged? Maximum Force 0.003151 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.125239 0.001800 NO RMS Displacement 0.024812 0.001200 NO Predicted change in Energy=-2.330774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683998 0.729696 1.445303 2 6 0 -1.062825 1.372881 0.280387 3 6 0 -0.965546 -1.339154 0.269354 4 6 0 -0.631560 -0.676022 1.444785 5 1 0 -0.266602 1.287720 2.279431 6 1 0 -0.165755 -1.204913 2.270536 7 6 0 0.655469 0.722728 -0.908696 8 1 0 0.355454 1.475637 -1.609597 9 6 0 0.617588 -0.673012 -0.940981 10 1 0 0.303589 -1.350651 -1.713424 11 1 0 -0.775108 -2.407708 0.172675 12 1 0 -0.925120 2.447183 0.172968 13 6 0 -2.076265 -0.789184 -0.595208 14 1 0 -2.039615 -1.212991 -1.615022 15 1 0 -3.038983 -1.139339 -0.163615 16 6 0 -2.077291 0.752727 -0.649421 17 1 0 -1.927186 1.102602 -1.687965 18 1 0 -3.081611 1.127587 -0.357137 19 8 0 1.755662 1.143088 -0.138122 20 8 0 1.731070 -1.182462 -0.231215 21 6 0 2.382621 -0.052599 0.403945 22 1 0 2.187425 -0.088056 1.483782 23 1 0 3.436683 -0.053007 0.099514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383555 0.000000 3 C 2.396302 2.713802 0.000000 4 C 1.406695 2.395791 1.390298 0.000000 5 H 1.086914 2.153462 3.380740 2.164743 0.000000 6 H 2.166170 3.377935 2.159263 1.085617 2.494688 7 C 2.708419 2.188413 2.875213 3.025197 3.366539 8 H 3.311994 2.365188 3.632980 3.864334 3.942944 9 C 3.058768 2.915683 2.101183 2.693002 3.872637 10 H 3.909057 3.641428 2.354197 3.362129 4.819648 11 H 3.386913 3.793051 1.089688 2.153510 4.284062 12 H 2.150986 1.088405 3.787779 3.384982 2.493028 13 C 2.899843 2.543277 1.511169 2.502309 3.981453 14 H 3.870054 3.351631 2.172651 3.410773 4.956198 15 H 3.409965 3.227009 2.127564 2.932115 4.420994 16 C 2.515882 1.509396 2.540884 2.918417 3.484679 17 H 3.391451 2.166698 3.273839 3.828351 4.304886 18 H 3.025831 2.131221 3.309839 3.535912 3.860234 19 O 2.937698 2.858640 3.705744 3.393167 3.155160 20 O 3.507081 3.820650 2.747155 2.940660 4.049178 21 C 3.331751 3.730732 3.589368 3.249199 3.511735 22 H 2.985845 3.761199 3.602958 2.879913 2.923707 23 H 4.404973 4.723499 4.589405 4.329954 4.501545 6 7 8 9 10 6 H 0.000000 7 C 3.807587 0.000000 8 H 4.744727 1.071514 0.000000 9 C 3.348191 1.396628 2.265492 0.000000 10 H 4.014157 2.251735 2.828670 1.074457 0.000000 11 H 2.493801 3.607706 4.419845 2.487770 2.416262 12 H 4.279513 2.577208 2.400273 3.654647 4.414945 13 C 3.469203 3.137918 3.474429 2.718437 2.688746 14 H 4.313812 3.392549 3.600709 2.794036 2.349306 15 H 3.766275 4.203738 4.522296 3.767263 3.690440 16 C 4.001558 2.745196 2.713445 3.062697 3.350357 17 H 4.908868 2.724274 2.314248 3.191655 3.315939 18 H 4.565899 3.799196 3.674671 4.155370 4.409167 19 O 3.873833 1.407448 2.058254 2.288671 3.287678 20 O 3.139618 2.290338 3.295109 1.415326 2.064686 21 C 3.362470 2.303739 3.240256 2.304144 3.238914 22 H 2.720993 2.954355 3.920491 2.947208 3.919835 23 H 4.360938 3.058334 3.840805 3.068278 3.845374 11 12 13 14 15 11 H 0.000000 12 H 4.857208 0.000000 13 C 2.214108 3.519844 0.000000 14 H 2.494431 4.223255 1.104978 0.000000 15 H 2.616674 4.176703 1.111623 1.763730 0.000000 16 C 3.515661 2.207941 1.542864 2.190400 2.177331 17 H 4.136610 2.505016 2.189794 2.319468 2.930193 18 H 4.254288 2.583176 2.177478 2.854179 2.275571 19 O 4.371446 2.997337 4.315816 4.704941 5.310249 20 O 2.818737 4.515864 3.844861 4.016705 4.770727 21 C 3.946045 4.152519 4.628448 4.997891 5.558500 22 H 3.984518 4.222986 4.795085 5.360591 5.579825 23 H 4.825883 5.028088 5.605105 5.854489 6.571423 16 17 18 19 20 16 C 0.000000 17 H 1.106128 0.000000 18 H 1.111129 1.761938 0.000000 19 O 3.886559 3.995875 4.842253 0.000000 20 O 4.292256 4.552633 5.339857 2.327543 0.000000 21 C 4.652843 4.927983 5.641801 1.454848 1.450703 22 H 4.842032 5.329885 5.712224 2.081516 2.084995 23 H 5.622635 5.770754 6.640067 2.076763 2.072238 21 22 23 21 C 0.000000 22 H 1.097911 0.000000 23 H 1.097144 1.864959 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644995 -0.794622 1.412002 2 6 0 1.067128 -1.367751 0.225599 3 6 0 0.919813 1.338903 0.356155 4 6 0 0.566482 0.607993 1.484808 5 1 0 0.215592 -1.403691 2.203223 6 1 0 0.068729 1.083733 2.324139 7 6 0 -0.630102 -0.684169 -0.974933 8 1 0 -0.297271 -1.393111 -1.706210 9 6 0 -0.617298 0.711735 -0.931834 10 1 0 -0.295131 1.435147 -1.658017 11 1 0 0.712244 2.407692 0.311164 12 1 0 0.952368 -2.436932 0.057352 13 6 0 2.063575 0.855231 -0.504951 14 1 0 2.046700 1.332500 -1.501396 15 1 0 3.007574 1.198119 -0.028506 16 6 0 2.094716 -0.681301 -0.641076 17 1 0 1.979330 -0.977418 -1.700566 18 1 0 3.097540 -1.054083 -0.341097 19 8 0 -1.742768 -1.164057 -0.258978 20 8 0 -1.758874 1.163217 -0.227479 21 6 0 -2.406290 -0.010103 0.328141 22 1 0 -2.241114 -0.029349 1.413385 23 1 0 -3.451543 -0.011377 -0.005281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561525 1.0804681 0.9933743 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 382.1775533739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.022892 -0.000190 0.009361 Ang= 2.83 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) = -0.596894567644E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 0.000103787 0.001701893 0.001624970 2 6 -0.000339949 0.000719995 -0.001574745 3 6 -0.001088550 -0.000207855 0.000760995 4 6 0.000618524 -0.002497776 -0.000262240 5 1 0.000076142 0.000072441 0.000010180 6 1 -0.000208733 -0.000117448 0.000113525 7 6 0.000885251 0.001285838 -0.000875482 8 1 -0.000527696 0.000019799 -0.000251778 9 6 0.000863718 -0.001524443 -0.000916194 10 1 -0.000125864 -0.000337205 0.000059272 11 1 -0.000287064 -0.000155640 0.000058047 12 1 -0.000421821 0.000158942 0.000405123 13 6 0.000049782 0.000265307 -0.000052309 14 1 0.000165742 0.000112626 -0.000039613 15 1 -0.000004368 -0.000079565 -0.000164391 16 6 -0.000200835 0.000107827 0.000202009 17 1 -0.000109716 -0.000016427 -0.000015613 18 1 0.000078447 -0.000004412 0.000132197 19 8 0.000216331 0.000455039 0.000383007 20 8 -0.000051005 -0.000151167 0.000118810 21 6 0.000269372 0.000220912 0.000288099 22 1 0.000014478 -0.000082123 -0.000001470 23 1 0.000024028 0.000053441 -0.000002398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497776 RMS 0.000616682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169269 RMS 0.000313801 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05491 0.00083 0.00302 0.00477 0.00616 Eigenvalues --- 0.01107 0.01266 0.01600 0.01786 0.02134 Eigenvalues --- 0.02305 0.02359 0.02704 0.02986 0.03099 Eigenvalues --- 0.03354 0.03506 0.03876 0.04070 0.04149 Eigenvalues --- 0.04453 0.05326 0.05690 0.05850 0.06416 Eigenvalues --- 0.06664 0.06737 0.07021 0.07031 0.07339 Eigenvalues --- 0.07985 0.08530 0.08940 0.09237 0.10085 Eigenvalues --- 0.10175 0.10329 0.12272 0.14610 0.19045 Eigenvalues --- 0.23565 0.24373 0.24408 0.25220 0.25276 Eigenvalues --- 0.25286 0.25953 0.26175 0.26424 0.26644 Eigenvalues --- 0.26899 0.27492 0.28515 0.31255 0.31908 Eigenvalues --- 0.32260 0.33163 0.33317 0.35422 0.37172 Eigenvalues --- 0.43318 0.46818 0.60806 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.59215 -0.49813 0.19748 -0.16582 0.15711 D58 D34 R13 D33 D20 1 -0.12905 -0.12895 0.12799 -0.12054 -0.11365 RFO step: Lambda0=1.330309081D-05 Lambda=-3.65678241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03967634 RMS(Int)= 0.00089937 Iteration 2 RMS(Cart)= 0.00109018 RMS(Int)= 0.00027309 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00027309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61454 0.00143 0.00000 0.01377 0.01395 2.62849 R2 2.65827 0.00217 0.00000 0.00079 0.00113 2.65940 R3 2.05397 0.00007 0.00000 -0.00167 -0.00167 2.05229 R4 4.13550 0.00087 0.00000 -0.05993 -0.05996 4.07554 R5 2.05679 0.00006 0.00000 0.00121 0.00121 2.05800 R6 2.85235 0.00001 0.00000 -0.00039 -0.00042 2.85192 R7 2.62728 -0.00006 0.00000 -0.00277 -0.00263 2.62465 R8 3.97066 0.00116 0.00000 0.07919 0.07913 4.04979 R9 2.05921 0.00010 0.00000 -0.00107 -0.00107 2.05815 R10 2.85570 0.00025 0.00000 -0.00309 -0.00320 2.85250 R11 2.05152 0.00005 0.00000 0.00095 0.00095 2.05247 R12 2.02487 0.00033 0.00000 0.00265 0.00265 2.02752 R13 2.63924 0.00160 0.00000 0.01111 0.01089 2.65014 R14 2.65969 0.00046 0.00000 0.00559 0.00557 2.66526 R15 2.03043 0.00021 0.00000 -0.00261 -0.00261 2.02782 R16 2.67458 0.00016 0.00000 -0.00874 -0.00875 2.66582 R17 2.08810 0.00000 0.00000 0.00154 0.00154 2.08964 R18 2.10066 -0.00003 0.00000 -0.00037 -0.00037 2.10029 R19 2.91559 0.00029 0.00000 -0.00101 -0.00120 2.91439 R20 2.09028 -0.00001 0.00000 -0.00102 -0.00102 2.08926 R21 2.09973 -0.00004 0.00000 0.00090 0.00090 2.10063 R22 2.74926 0.00040 0.00000 -0.00235 -0.00231 2.74696 R23 2.74143 0.00070 0.00000 0.00373 0.00379 2.74523 R24 2.07475 0.00000 0.00000 -0.00003 -0.00003 2.07472 R25 2.07330 0.00002 0.00000 0.00006 0.00006 2.07336 A1 2.06514 -0.00043 0.00000 -0.00571 -0.00596 2.05918 A2 2.10904 0.00016 0.00000 -0.00025 -0.00015 2.10889 A3 2.09326 0.00027 0.00000 0.00448 0.00458 2.09784 A4 1.67538 0.00018 0.00000 0.01793 0.01810 1.69348 A5 2.10286 -0.00006 0.00000 -0.00326 -0.00318 2.09968 A6 2.10795 -0.00011 0.00000 -0.01013 -0.01090 2.09704 A7 1.71153 0.00015 0.00000 -0.01057 -0.01050 1.70103 A8 1.64180 -0.00011 0.00000 0.02291 0.02284 1.66464 A9 2.01504 0.00009 0.00000 0.00235 0.00250 2.01754 A10 1.72621 0.00022 0.00000 -0.01837 -0.01819 1.70802 A11 2.09526 -0.00023 0.00000 0.00087 0.00091 2.09617 A12 2.07908 0.00008 0.00000 0.01794 0.01719 2.09627 A13 1.69925 0.00007 0.00000 0.00666 0.00668 1.70593 A14 1.67987 -0.00028 0.00000 -0.02031 -0.02022 1.65965 A15 2.02036 0.00014 0.00000 -0.00462 -0.00452 2.01584 A16 2.05782 -0.00002 0.00000 0.00313 0.00285 2.06066 A17 2.09735 0.00010 0.00000 -0.00124 -0.00110 2.09625 A18 2.11038 -0.00005 0.00000 -0.00185 -0.00172 2.10866 A19 1.49756 -0.00005 0.00000 0.02813 0.02864 1.52619 A20 1.86311 -0.00003 0.00000 0.01687 0.01637 1.87947 A21 1.80036 -0.00001 0.00000 -0.01747 -0.01707 1.78329 A22 2.31787 -0.00012 0.00000 -0.01522 -0.01576 2.30212 A23 1.94672 0.00020 0.00000 0.00216 0.00209 1.94882 A24 1.90958 -0.00003 0.00000 -0.00356 -0.00362 1.90595 A25 1.90070 -0.00008 0.00000 -0.01859 -0.01911 1.88159 A26 1.56478 -0.00007 0.00000 -0.02651 -0.02607 1.53871 A27 1.76173 0.00016 0.00000 0.01126 0.01153 1.77326 A28 2.28475 0.00001 0.00000 0.01274 0.01210 2.29684 A29 1.90370 -0.00016 0.00000 0.00140 0.00134 1.90504 A30 1.94274 0.00018 0.00000 0.00880 0.00864 1.95138 A31 1.94342 -0.00004 0.00000 -0.00448 -0.00403 1.93939 A32 1.87526 -0.00014 0.00000 0.00318 0.00357 1.87883 A33 1.96525 0.00031 0.00000 0.00539 0.00399 1.96924 A34 1.84029 0.00005 0.00000 -0.00261 -0.00282 1.83747 A35 1.92933 -0.00012 0.00000 -0.00253 -0.00209 1.92724 A36 1.90484 -0.00009 0.00000 0.00081 0.00119 1.90603 A37 1.96982 0.00023 0.00000 0.00075 -0.00058 1.96924 A38 1.93608 -0.00010 0.00000 0.00360 0.00403 1.94010 A39 1.88267 -0.00005 0.00000 -0.00571 -0.00533 1.87734 A40 1.92731 -0.00006 0.00000 0.00107 0.00146 1.92877 A41 1.90553 -0.00008 0.00000 -0.00145 -0.00107 1.90446 A42 1.83685 0.00005 0.00000 0.00153 0.00133 1.83818 A43 1.87067 -0.00012 0.00000 -0.00068 -0.00083 1.86984 A44 1.86770 0.00001 0.00000 0.00235 0.00223 1.86993 A45 1.85815 0.00029 0.00000 0.00113 0.00111 1.85926 A46 1.89271 0.00002 0.00000 0.00325 0.00322 1.89593 A47 1.88698 -0.00012 0.00000 -0.00073 -0.00069 1.88629 A48 1.90246 -0.00015 0.00000 -0.00379 -0.00378 1.89868 A49 1.88569 0.00000 0.00000 -0.00020 -0.00020 1.88549 A50 2.03052 -0.00001 0.00000 0.00044 0.00044 2.03096 D1 -1.12703 -0.00003 0.00000 -0.01240 -0.01226 -1.13928 D2 -2.92524 -0.00030 0.00000 -0.01035 -0.01036 -2.93560 D3 0.58983 -0.00007 0.00000 0.02374 0.02350 0.61333 D4 1.82468 0.00005 0.00000 -0.02078 -0.02060 1.80408 D5 0.02647 -0.00022 0.00000 -0.01872 -0.01870 0.00776 D6 -2.74165 0.00002 0.00000 0.01536 0.01516 -2.72649 D7 -0.00065 -0.00003 0.00000 0.00098 0.00099 0.00034 D8 2.94211 0.00015 0.00000 0.00095 0.00096 2.94307 D9 -2.95412 -0.00010 0.00000 0.00979 0.00980 -2.94433 D10 -0.01136 0.00008 0.00000 0.00976 0.00977 -0.00160 D11 -2.89434 -0.00015 0.00000 -0.03940 -0.03914 -2.93348 D12 1.05735 0.00000 0.00000 -0.03611 -0.03642 1.02094 D13 -0.95432 0.00004 0.00000 -0.03114 -0.03116 -0.98548 D14 -0.76487 -0.00015 0.00000 -0.04084 -0.04053 -0.80540 D15 -3.09636 0.00001 0.00000 -0.03754 -0.03781 -3.13417 D16 1.17515 0.00005 0.00000 -0.03257 -0.03255 1.14260 D17 1.26737 -0.00005 0.00000 -0.03558 -0.03524 1.23213 D18 -1.06412 0.00010 0.00000 -0.03229 -0.03251 -1.09664 D19 -3.07580 0.00015 0.00000 -0.02732 -0.02726 -3.10306 D20 -0.50420 -0.00011 0.00000 -0.07797 -0.07789 -0.58209 D21 -2.67758 -0.00013 0.00000 -0.08273 -0.08252 -2.76010 D22 1.60239 -0.00010 0.00000 -0.08322 -0.08320 1.51920 D23 1.23151 0.00002 0.00000 -0.04451 -0.04469 1.18682 D24 -0.94187 0.00000 0.00000 -0.04927 -0.04932 -0.99119 D25 -2.94508 0.00003 0.00000 -0.04976 -0.05000 -2.99508 D26 2.99306 0.00015 0.00000 -0.04453 -0.04456 2.94849 D27 0.81967 0.00013 0.00000 -0.04929 -0.04919 0.77048 D28 -1.18353 0.00016 0.00000 -0.04978 -0.04987 -1.23340 D29 1.14458 0.00002 0.00000 -0.00450 -0.00468 1.13990 D30 -1.79662 -0.00018 0.00000 -0.00455 -0.00473 -1.80135 D31 2.95819 0.00018 0.00000 -0.00794 -0.00796 2.95024 D32 0.01699 -0.00002 0.00000 -0.00799 -0.00800 0.00898 D33 -0.64128 0.00019 0.00000 0.02548 0.02573 -0.61556 D34 2.70070 -0.00001 0.00000 0.02544 0.02568 2.72637 D35 -0.93786 -0.00035 0.00000 -0.04360 -0.04330 -0.98116 D36 3.01290 -0.00030 0.00000 -0.03935 -0.03954 2.97336 D37 1.06418 -0.00048 0.00000 -0.04368 -0.04365 1.02052 D38 -3.06880 -0.00019 0.00000 -0.04167 -0.04145 -3.11024 D39 0.88197 -0.00014 0.00000 -0.03743 -0.03769 0.84428 D40 -1.06676 -0.00031 0.00000 -0.04175 -0.04180 -1.10855 D41 1.17128 -0.00029 0.00000 -0.03411 -0.03399 1.13729 D42 -1.16114 -0.00024 0.00000 -0.02986 -0.03023 -1.19137 D43 -3.10987 -0.00042 0.00000 -0.03418 -0.03434 3.13898 D44 2.84490 0.00002 0.00000 -0.08140 -0.08167 2.76322 D45 -1.43132 -0.00002 0.00000 -0.08506 -0.08513 -1.51645 D46 0.66662 -0.00003 0.00000 -0.07868 -0.07881 0.58780 D47 1.03250 -0.00010 0.00000 -0.05216 -0.05207 0.98044 D48 3.03947 -0.00014 0.00000 -0.05582 -0.05552 2.98395 D49 -1.14578 -0.00015 0.00000 -0.04944 -0.04920 -1.19498 D50 -0.73550 -0.00007 0.00000 -0.04828 -0.04841 -0.78391 D51 1.27147 -0.00010 0.00000 -0.05194 -0.05187 1.21960 D52 -2.91378 -0.00012 0.00000 -0.04556 -0.04555 -2.95933 D53 -0.06972 0.00004 0.00000 0.04664 0.04656 -0.02315 D54 1.79349 -0.00013 0.00000 -0.00294 -0.00337 1.79012 D55 -1.97750 -0.00003 0.00000 0.04191 0.04182 -1.93568 D56 -1.81596 0.00021 0.00000 -0.00353 -0.00313 -1.81909 D57 0.04724 0.00004 0.00000 -0.05311 -0.05306 -0.00582 D58 2.55944 0.00013 0.00000 -0.00826 -0.00787 2.55157 D59 1.86719 0.00000 0.00000 0.03315 0.03318 1.90038 D60 -2.55279 -0.00017 0.00000 -0.01643 -0.01675 -2.56954 D61 -0.04059 -0.00007 0.00000 0.02843 0.02844 -0.01215 D62 1.91378 0.00002 0.00000 -0.01529 -0.01559 1.89819 D63 -2.78716 0.00001 0.00000 0.00926 0.00957 -2.77759 D64 -0.06428 0.00008 0.00000 -0.02454 -0.02448 -0.08876 D65 -1.87095 0.00008 0.00000 -0.00563 -0.00521 -1.87616 D66 0.12884 0.00002 0.00000 -0.02068 -0.02075 0.10808 D67 2.77257 0.00006 0.00000 0.01693 0.01680 2.78936 D68 -0.10258 0.00016 0.00000 0.09927 0.09927 -0.00332 D69 2.07558 0.00016 0.00000 0.10539 0.10527 2.18086 D70 -2.19608 0.00013 0.00000 0.10699 0.10708 -2.08900 D71 -2.28856 0.00006 0.00000 0.10308 0.10320 -2.18536 D72 -0.11039 0.00006 0.00000 0.10920 0.10921 -0.00119 D73 1.90113 0.00004 0.00000 0.11080 0.11102 2.01214 D74 1.97822 0.00012 0.00000 0.10719 0.10709 2.08532 D75 -2.12680 0.00012 0.00000 0.11331 0.11310 -2.01369 D76 -0.11527 0.00009 0.00000 0.11492 0.11491 -0.00036 D77 0.14087 -0.00005 0.00000 0.01130 0.01130 0.15217 D78 -1.90397 -0.00003 0.00000 0.01349 0.01351 -1.89046 D79 2.16336 0.00004 0.00000 0.01128 0.01130 2.17466 D80 -0.16463 -0.00002 0.00000 0.00513 0.00521 -0.15942 D81 1.87373 0.00008 0.00000 0.00763 0.00766 1.88139 D82 -2.18799 -0.00003 0.00000 0.00551 0.00555 -2.18244 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.177478 0.001800 NO RMS Displacement 0.039627 0.001200 NO Predicted change in Energy=-2.181536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660133 0.715727 1.445527 2 6 0 -1.027753 1.361849 0.269904 3 6 0 -1.002274 -1.351433 0.279916 4 6 0 -0.647547 -0.691506 1.449415 5 1 0 -0.218401 1.268230 2.269584 6 1 0 -0.194285 -1.229992 2.276608 7 6 0 0.643784 0.706721 -0.925109 8 1 0 0.341934 1.430223 -1.657626 9 6 0 0.636527 -0.695615 -0.935372 10 1 0 0.321488 -1.400996 -1.680138 11 1 0 -0.835166 -2.423509 0.185468 12 1 0 -0.869284 2.433607 0.159245 13 6 0 -2.072260 -0.778963 -0.617822 14 1 0 -1.978548 -1.169141 -1.648237 15 1 0 -3.053620 -1.150885 -0.251933 16 6 0 -2.084928 0.763197 -0.625415 17 1 0 -1.996412 1.146229 -1.658748 18 1 0 -3.073109 1.120939 -0.263220 19 8 0 1.745246 1.159413 -0.169421 20 8 0 1.742840 -1.169528 -0.199481 21 6 0 2.378913 -0.013946 0.409132 22 1 0 2.176010 -0.026018 1.488048 23 1 0 3.435072 -0.011853 0.111955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390938 0.000000 3 C 2.397678 2.713420 0.000000 4 C 1.407295 2.398348 1.388907 0.000000 5 H 1.086028 2.159290 3.381696 2.167351 0.000000 6 H 2.166456 3.382184 2.157399 1.086122 2.498348 7 C 2.705586 2.156684 2.897859 3.043179 3.356295 8 H 3.338293 2.365605 3.646721 3.890310 3.970289 9 C 3.056451 2.907864 2.143057 2.708519 3.854780 10 H 3.900497 3.640937 2.365717 3.352090 4.797556 11 H 3.387210 3.791194 1.089125 2.152347 4.284026 12 H 2.156242 1.089047 3.789298 3.388221 2.497055 13 C 2.913007 2.542072 1.509478 2.512156 3.995611 14 H 3.855168 3.314994 2.168897 3.405164 4.938442 15 H 3.477699 3.269600 2.128638 2.982415 4.499848 16 C 2.514179 1.509172 2.542326 2.913270 3.481379 17 H 3.406978 2.168984 3.314370 3.854528 4.313699 18 H 2.984370 2.127379 3.270470 3.478710 3.819181 19 O 2.931000 2.814872 3.749016 3.431033 3.133128 20 O 3.469080 3.782112 2.792591 2.943011 3.985651 21 C 3.292770 3.676624 3.638405 3.271198 3.442571 22 H 2.931842 3.697857 3.649355 2.901179 2.831798 23 H 4.367893 4.672131 4.638182 4.349541 4.431912 6 7 8 9 10 6 H 0.000000 7 C 3.834606 0.000000 8 H 4.779379 1.072916 0.000000 9 C 3.360450 1.402392 2.264425 0.000000 10 H 3.993883 2.261948 2.831382 1.073074 0.000000 11 H 2.491602 3.635796 4.431005 2.531360 2.421542 12 H 4.284951 2.539161 2.403092 3.641110 4.416497 13 C 3.479647 3.111041 3.433661 2.728610 2.691741 14 H 4.311809 3.304299 3.484454 2.751549 2.311912 15 H 3.817796 4.192214 4.490866 3.780416 3.673374 16 C 3.996132 2.745701 2.720302 3.103308 3.403969 17 H 4.937724 2.775253 2.355529 3.293635 3.444049 18 H 4.501692 3.798021 3.701695 4.184861 4.459944 19 O 3.931169 1.410395 2.063340 2.292829 3.296216 20 O 3.144380 2.292328 3.293543 1.410694 2.065469 21 C 3.404053 2.304394 3.241356 2.303968 3.243756 22 H 2.773026 2.950923 3.921700 2.948106 3.920104 23 H 4.397933 3.063191 3.844282 3.065335 3.851717 11 12 13 14 15 11 H 0.000000 12 H 4.857307 0.000000 13 C 2.209119 3.517328 0.000000 14 H 2.498646 4.180580 1.105791 0.000000 15 H 2.594692 4.217698 1.111426 1.762322 0.000000 16 C 3.517745 2.209921 1.542231 2.188929 2.177513 17 H 4.182422 2.496569 2.189897 2.315463 2.893709 18 H 4.215782 2.599695 2.176482 2.891506 2.271936 19 O 4.429650 2.927005 4.304848 4.634188 5.326668 20 O 2.892537 4.464802 3.857789 3.993447 4.796782 21 C 4.023223 4.074769 4.631719 4.955270 5.589458 22 H 4.063479 4.133920 4.800980 5.329480 5.625112 23 H 4.904735 4.950757 5.608185 5.809034 6.597949 16 17 18 19 20 16 C 0.000000 17 H 1.105588 0.000000 18 H 1.111606 1.762786 0.000000 19 O 3.877518 4.027192 4.819421 0.000000 20 O 4.309135 4.634026 5.333260 2.329136 0.000000 21 C 4.647592 4.976505 5.609328 1.453626 1.452711 22 H 4.821325 5.355894 5.651167 2.082789 2.083988 23 H 5.622706 5.829028 6.616676 2.075223 2.073850 21 22 23 21 C 0.000000 22 H 1.097896 0.000000 23 H 1.097174 1.865227 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610675 -0.739927 1.438540 2 6 0 1.014449 -1.361688 0.261642 3 6 0 0.974343 1.350755 0.322449 4 6 0 0.590540 0.666899 1.468791 5 1 0 0.148996 -1.310185 2.239235 6 1 0 0.111474 1.187302 2.293011 7 6 0 -0.626451 -0.691781 -0.967161 8 1 0 -0.300406 -1.399696 -1.704521 9 6 0 -0.626331 0.710512 -0.950589 10 1 0 -0.294320 1.431500 -1.672692 11 1 0 0.804272 2.423634 0.243720 12 1 0 0.864812 -2.431875 0.126250 13 6 0 2.072035 0.800658 -0.555612 14 1 0 2.005118 1.210023 -1.580656 15 1 0 3.040795 1.170178 -0.155327 16 6 0 2.093071 -0.740997 -0.592125 17 1 0 2.035522 -1.104612 -1.634621 18 1 0 3.072614 -1.100897 -0.209194 19 8 0 -1.746208 -1.164080 -0.251417 20 8 0 -1.755286 1.164995 -0.237174 21 6 0 -2.402010 -0.005030 0.331297 22 1 0 -2.229432 -0.012631 1.415517 23 1 0 -3.449418 -0.006463 0.004608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508766 1.0795632 0.9931396 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 382.0024834216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.015583 0.000245 0.005944 Ang= 1.91 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) = -0.610370667897E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868865 0.003326703 -0.003850811 2 6 0.001181320 -0.001330652 0.003449479 3 6 -0.000299089 -0.000012752 0.001507508 4 6 0.000061414 -0.001931002 -0.001521011 5 1 -0.000214058 0.000005622 -0.000024571 6 1 -0.000331671 -0.000048389 0.000122207 7 6 0.000542110 -0.004496527 -0.000897997 8 1 -0.000326156 -0.000169516 0.000342423 9 6 0.000589974 0.005089176 -0.000359189 10 1 0.000065150 -0.000082462 0.000287843 11 1 0.000016331 -0.000096899 0.000056979 12 1 -0.000382125 -0.000122632 0.000510199 13 6 -0.000258741 -0.000096792 -0.000098626 14 1 0.000015358 0.000002452 0.000002230 15 1 0.000008419 0.000032394 0.000034164 16 6 0.000117812 0.000203080 0.000388949 17 1 0.000160241 -0.000084295 0.000002257 18 1 -0.000005361 0.000076646 -0.000071976 19 8 -0.000202055 -0.000168343 -0.000084979 20 8 -0.000007256 -0.000246987 0.000231426 21 6 0.000118519 0.000190349 -0.000028692 22 1 0.000028217 -0.000042336 -0.000005405 23 1 -0.000009490 0.000003163 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089176 RMS 0.001199986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160032 RMS 0.000510021 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05488 0.00085 0.00302 0.00476 0.00610 Eigenvalues --- 0.01106 0.01266 0.01600 0.01786 0.02133 Eigenvalues --- 0.02306 0.02359 0.02701 0.02986 0.03099 Eigenvalues --- 0.03355 0.03505 0.03876 0.04076 0.04146 Eigenvalues --- 0.04456 0.05326 0.05690 0.05859 0.06419 Eigenvalues --- 0.06667 0.06744 0.07021 0.07032 0.07344 Eigenvalues --- 0.07985 0.08530 0.08941 0.09238 0.10084 Eigenvalues --- 0.10164 0.10337 0.12279 0.14632 0.19070 Eigenvalues --- 0.23566 0.24384 0.24409 0.25220 0.25276 Eigenvalues --- 0.25286 0.25954 0.26176 0.26425 0.26646 Eigenvalues --- 0.26901 0.27493 0.28519 0.31265 0.31912 Eigenvalues --- 0.32271 0.33221 0.33336 0.35427 0.37197 Eigenvalues --- 0.43355 0.46830 0.60820 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.60191 -0.49050 0.20106 -0.16618 0.16036 D34 R13 D58 D33 D46 1 -0.13382 0.12685 -0.12685 -0.12486 0.11265 RFO step: Lambda0=6.602999840D-05 Lambda=-1.93525558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01546199 RMS(Int)= 0.00011675 Iteration 2 RMS(Cart)= 0.00013948 RMS(Int)= 0.00003777 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 -0.00416 0.00000 -0.00834 -0.00832 2.62017 R2 2.65940 0.00154 0.00000 0.00091 0.00094 2.66034 R3 2.05229 -0.00010 0.00000 0.00026 0.00026 2.05255 R4 4.07554 0.00062 0.00000 -0.03248 -0.03250 4.04304 R5 2.05800 -0.00023 0.00000 0.00035 0.00035 2.05835 R6 2.85192 -0.00029 0.00000 0.00235 0.00232 2.85424 R7 2.62465 -0.00169 0.00000 -0.00144 -0.00144 2.62321 R8 4.04979 0.00074 0.00000 0.00297 0.00298 4.05278 R9 2.05815 0.00009 0.00000 0.00021 0.00021 2.05836 R10 2.85250 -0.00014 0.00000 0.00127 0.00128 2.85378 R11 2.05247 -0.00002 0.00000 0.00002 0.00002 2.05249 R12 2.02752 -0.00026 0.00000 0.00080 0.00080 2.02831 R13 2.65014 -0.00347 0.00000 -0.01021 -0.01024 2.63989 R14 2.66526 0.00001 0.00000 0.00276 0.00275 2.66801 R15 2.02782 -0.00016 0.00000 0.00065 0.00065 2.02847 R16 2.66582 0.00040 0.00000 0.00142 0.00142 2.66724 R17 2.08964 0.00000 0.00000 0.00010 0.00010 2.08974 R18 2.10029 -0.00001 0.00000 -0.00056 -0.00056 2.09973 R19 2.91439 -0.00020 0.00000 0.00088 0.00086 2.91526 R20 2.08926 -0.00002 0.00000 -0.00020 -0.00020 2.08906 R21 2.10063 0.00001 0.00000 -0.00027 -0.00027 2.10036 R22 2.74696 -0.00048 0.00000 -0.00120 -0.00118 2.74578 R23 2.74523 -0.00037 0.00000 0.00088 0.00090 2.74613 R24 2.07472 -0.00001 0.00000 -0.00005 -0.00005 2.07467 R25 2.07336 -0.00001 0.00000 -0.00004 -0.00004 2.07331 A1 2.05918 0.00030 0.00000 0.00111 0.00109 2.06028 A2 2.10889 -0.00018 0.00000 0.00172 0.00172 2.11062 A3 2.09784 -0.00010 0.00000 -0.00176 -0.00177 2.09607 A4 1.69348 -0.00006 0.00000 0.00975 0.00971 1.70319 A5 2.09968 -0.00011 0.00000 -0.00068 -0.00079 2.09890 A6 2.09704 0.00020 0.00000 -0.00494 -0.00499 2.09206 A7 1.70103 0.00036 0.00000 0.00738 0.00744 1.70846 A8 1.66464 -0.00016 0.00000 0.00109 0.00108 1.66572 A9 2.01754 -0.00015 0.00000 -0.00163 -0.00167 2.01587 A10 1.70802 -0.00041 0.00000 -0.00625 -0.00627 1.70175 A11 2.09617 0.00016 0.00000 0.00014 0.00017 2.09634 A12 2.09627 -0.00009 0.00000 -0.00037 -0.00039 2.09588 A13 1.70593 0.00024 0.00000 0.00701 0.00705 1.71298 A14 1.65965 0.00011 0.00000 -0.00211 -0.00215 1.65750 A15 2.01584 -0.00004 0.00000 0.00089 0.00088 2.01673 A16 2.06066 -0.00019 0.00000 0.00051 0.00047 2.06114 A17 2.09625 0.00010 0.00000 -0.00027 -0.00026 2.09599 A18 2.10866 0.00009 0.00000 0.00081 0.00082 2.10948 A19 1.52619 -0.00017 0.00000 0.00744 0.00754 1.53374 A20 1.87947 0.00035 0.00000 0.00547 0.00534 1.88481 A21 1.78329 -0.00045 0.00000 -0.00474 -0.00469 1.77860 A22 2.30212 -0.00003 0.00000 -0.00280 -0.00284 2.29927 A23 1.94882 -0.00015 0.00000 -0.00279 -0.00279 1.94603 A24 1.90595 0.00026 0.00000 0.00019 0.00018 1.90613 A25 1.88159 0.00020 0.00000 0.00001 -0.00014 1.88145 A26 1.53871 -0.00025 0.00000 -0.00820 -0.00816 1.53055 A27 1.77326 -0.00019 0.00000 0.00395 0.00406 1.77732 A28 2.29684 0.00005 0.00000 0.00362 0.00366 2.30050 A29 1.90504 0.00032 0.00000 0.00289 0.00283 1.90787 A30 1.95138 -0.00028 0.00000 -0.00392 -0.00391 1.94746 A31 1.93939 0.00007 0.00000 -0.00129 -0.00127 1.93812 A32 1.87883 0.00016 0.00000 0.00158 0.00159 1.88043 A33 1.96924 -0.00039 0.00000 -0.00090 -0.00095 1.96828 A34 1.83747 -0.00004 0.00000 0.00050 0.00049 1.83796 A35 1.92724 0.00011 0.00000 -0.00032 -0.00033 1.92691 A36 1.90603 0.00011 0.00000 0.00063 0.00067 1.90669 A37 1.96924 0.00016 0.00000 0.00009 0.00000 1.96924 A38 1.94010 -0.00006 0.00000 -0.00039 -0.00036 1.93974 A39 1.87734 -0.00007 0.00000 -0.00017 -0.00014 1.87720 A40 1.92877 -0.00014 0.00000 -0.00096 -0.00095 1.92782 A41 1.90446 0.00005 0.00000 0.00074 0.00078 1.90525 A42 1.83818 0.00004 0.00000 0.00079 0.00078 1.83896 A43 1.86984 0.00020 0.00000 -0.00035 -0.00041 1.86943 A44 1.86993 -0.00003 0.00000 -0.00092 -0.00098 1.86895 A45 1.85926 -0.00074 0.00000 -0.00069 -0.00069 1.85857 A46 1.89593 0.00018 0.00000 0.00175 0.00175 1.89769 A47 1.88629 0.00019 0.00000 -0.00011 -0.00011 1.88618 A48 1.89868 0.00013 0.00000 -0.00161 -0.00163 1.89705 A49 1.88549 0.00017 0.00000 0.00080 0.00082 1.88631 A50 2.03096 -0.00002 0.00000 -0.00019 -0.00019 2.03077 D1 -1.13928 0.00020 0.00000 0.00093 0.00100 -1.13828 D2 -2.93560 -0.00017 0.00000 -0.01378 -0.01375 -2.94935 D3 0.61333 0.00002 0.00000 0.00705 0.00703 0.62036 D4 1.80408 0.00028 0.00000 0.00680 0.00685 1.81093 D5 0.00776 -0.00008 0.00000 -0.00791 -0.00790 -0.00014 D6 -2.72649 0.00011 0.00000 0.01291 0.01288 -2.71362 D7 0.00034 0.00003 0.00000 0.00374 0.00374 0.00408 D8 2.94307 0.00008 0.00000 0.00971 0.00969 2.95276 D9 -2.94433 -0.00004 0.00000 -0.00249 -0.00247 -2.94680 D10 -0.00160 0.00001 0.00000 0.00347 0.00348 0.00189 D11 -2.93348 -0.00002 0.00000 -0.02314 -0.02312 -2.95661 D12 1.02094 -0.00001 0.00000 -0.02439 -0.02443 0.99650 D13 -0.98548 -0.00024 0.00000 -0.02457 -0.02456 -1.01004 D14 -0.80540 -0.00007 0.00000 -0.01991 -0.01986 -0.82526 D15 -3.13417 -0.00006 0.00000 -0.02116 -0.02118 3.12784 D16 1.14260 -0.00028 0.00000 -0.02134 -0.02130 1.12130 D17 1.23213 -0.00019 0.00000 -0.02010 -0.02006 1.21206 D18 -1.09664 -0.00018 0.00000 -0.02135 -0.02138 -1.11801 D19 -3.10306 -0.00040 0.00000 -0.02153 -0.02150 -3.12456 D20 -0.58209 -0.00010 0.00000 -0.02092 -0.02092 -0.60301 D21 -2.76010 0.00000 0.00000 -0.01942 -0.01938 -2.77948 D22 1.51920 0.00002 0.00000 -0.02006 -0.02004 1.49916 D23 1.18682 -0.00023 0.00000 -0.00985 -0.00993 1.17689 D24 -0.99119 -0.00012 0.00000 -0.00834 -0.00839 -0.99958 D25 -2.99508 -0.00010 0.00000 -0.00899 -0.00905 -3.00412 D26 2.94849 0.00008 0.00000 -0.00130 -0.00133 2.94716 D27 0.77048 0.00018 0.00000 0.00020 0.00021 0.77069 D28 -1.23340 0.00020 0.00000 -0.00044 -0.00045 -1.23386 D29 1.13990 -0.00020 0.00000 -0.00766 -0.00771 1.13220 D30 -1.80135 -0.00025 0.00000 -0.01354 -0.01358 -1.81493 D31 2.95024 -0.00011 0.00000 -0.00322 -0.00322 2.94702 D32 0.00898 -0.00017 0.00000 -0.00910 -0.00909 -0.00011 D33 -0.61556 -0.00006 0.00000 -0.00123 -0.00123 -0.61679 D34 2.72637 -0.00011 0.00000 -0.00711 -0.00710 2.71928 D35 -0.98116 0.00008 0.00000 -0.01940 -0.01935 -1.00051 D36 2.97336 0.00008 0.00000 -0.01994 -0.01994 2.95342 D37 1.02052 0.00042 0.00000 -0.01441 -0.01441 1.00611 D38 -3.11024 -0.00004 0.00000 -0.01975 -0.01970 -3.12994 D39 0.84428 -0.00005 0.00000 -0.02029 -0.02029 0.82399 D40 -1.10855 0.00030 0.00000 -0.01476 -0.01476 -1.12332 D41 1.13729 -0.00006 0.00000 -0.02142 -0.02136 1.11593 D42 -1.19137 -0.00007 0.00000 -0.02196 -0.02196 -1.21333 D43 3.13898 0.00028 0.00000 -0.01643 -0.01643 3.12255 D44 2.76322 -0.00021 0.00000 -0.01608 -0.01610 2.74713 D45 -1.51645 -0.00014 0.00000 -0.01526 -0.01527 -1.53172 D46 0.58780 -0.00013 0.00000 -0.01397 -0.01395 0.57386 D47 0.98044 0.00021 0.00000 -0.00737 -0.00734 0.97310 D48 2.98395 0.00029 0.00000 -0.00655 -0.00651 2.97744 D49 -1.19498 0.00030 0.00000 -0.00525 -0.00519 -1.20017 D50 -0.78391 -0.00011 0.00000 -0.01434 -0.01434 -0.79825 D51 1.21960 -0.00003 0.00000 -0.01352 -0.01351 1.20609 D52 -2.95933 -0.00002 0.00000 -0.01223 -0.01219 -2.97152 D53 -0.02315 0.00028 0.00000 0.02669 0.02675 0.00360 D54 1.79012 0.00013 0.00000 0.01682 0.01681 1.80693 D55 -1.93568 0.00025 0.00000 0.02078 0.02080 -1.91488 D56 -1.81909 0.00019 0.00000 0.01199 0.01207 -1.80703 D57 -0.00582 0.00005 0.00000 0.00213 0.00213 -0.00369 D58 2.55157 0.00017 0.00000 0.00608 0.00612 2.55768 D59 1.90038 0.00005 0.00000 0.02396 0.02401 1.92439 D60 -2.56954 -0.00009 0.00000 0.01410 0.01407 -2.55547 D61 -0.01215 0.00003 0.00000 0.01805 0.01806 0.00591 D62 1.89819 0.00023 0.00000 -0.00747 -0.00758 1.89061 D63 -2.77759 -0.00018 0.00000 -0.00184 -0.00183 -2.77942 D64 -0.08876 -0.00005 0.00000 -0.01146 -0.01144 -0.10020 D65 -1.87616 -0.00025 0.00000 -0.02020 -0.02012 -1.89628 D66 0.10808 0.00000 0.00000 -0.01725 -0.01728 0.09080 D67 2.78936 0.00017 0.00000 -0.01191 -0.01192 2.77744 D68 -0.00332 -0.00005 0.00000 0.02233 0.02233 0.01902 D69 2.18086 -0.00011 0.00000 0.02114 0.02112 2.20197 D70 -2.08900 -0.00010 0.00000 0.02198 0.02198 -2.06702 D71 -2.18536 0.00006 0.00000 0.02496 0.02498 -2.16038 D72 -0.00119 0.00000 0.00000 0.02376 0.02376 0.02258 D73 2.01214 0.00000 0.00000 0.02461 0.02462 2.03677 D74 2.08532 -0.00002 0.00000 0.02417 0.02419 2.10950 D75 -2.01369 -0.00008 0.00000 0.02298 0.02297 -1.99073 D76 -0.00036 -0.00007 0.00000 0.02382 0.02383 0.02346 D77 0.15217 -0.00002 0.00000 0.00066 0.00061 0.15278 D78 -1.89046 0.00012 0.00000 0.00202 0.00200 -1.88846 D79 2.17466 -0.00010 0.00000 0.00117 0.00115 2.17581 D80 -0.15942 0.00007 0.00000 0.01020 0.01020 -0.14922 D81 1.88139 -0.00004 0.00000 0.01107 0.01106 1.89245 D82 -2.18244 0.00014 0.00000 0.01029 0.01028 -2.17216 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.070919 0.001800 NO RMS Displacement 0.015457 0.001200 NO Predicted change in Energy=-6.573624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653198 0.706872 1.442702 2 6 0 -1.009978 1.355544 0.270349 3 6 0 -1.012002 -1.357858 0.277563 4 6 0 -0.656597 -0.700906 1.447625 5 1 0 -0.211352 1.253364 2.270876 6 1 0 -0.218940 -1.243618 2.280451 7 6 0 0.634119 0.695611 -0.929165 8 1 0 0.326091 1.406813 -1.671705 9 6 0 0.638262 -0.701347 -0.924556 10 1 0 0.332059 -1.420287 -1.660486 11 1 0 -0.853678 -2.431454 0.183959 12 1 0 -0.850214 2.427925 0.165955 13 6 0 -2.072174 -0.774608 -0.626001 14 1 0 -1.966355 -1.154526 -1.659131 15 1 0 -3.058355 -1.147942 -0.275745 16 6 0 -2.080567 0.768038 -0.618462 17 1 0 -2.002306 1.159870 -1.649208 18 1 0 -3.062980 1.125697 -0.241243 19 8 0 1.741245 1.165961 -0.189998 20 8 0 1.742762 -1.162414 -0.176447 21 6 0 2.381235 0.005736 0.406248 22 1 0 2.185615 0.011510 1.486534 23 1 0 3.435404 0.004768 0.102164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386535 0.000000 3 C 2.397791 2.713412 0.000000 4 C 1.407791 2.395797 1.388144 0.000000 5 H 1.086164 2.156468 3.381244 2.166831 0.000000 6 H 2.166752 3.379629 2.157211 1.086131 2.497011 7 C 2.698716 2.139487 2.895279 3.043902 3.356512 8 H 3.338930 2.357813 3.637793 3.890806 3.982001 9 C 3.042180 2.894010 2.144637 2.702573 3.841031 10 H 3.889127 3.637914 2.359329 3.339955 4.785322 11 H 3.387288 3.791207 1.089238 2.151858 4.283187 12 H 2.151958 1.089231 3.790881 3.386702 2.493678 13 C 2.913385 2.543472 1.510157 2.511815 3.995901 14 H 3.848448 3.307264 2.168620 3.401936 4.931827 15 H 3.489725 3.280473 2.130206 2.989697 4.511870 16 C 2.507892 1.510399 2.542464 2.907611 3.475310 17 H 3.403705 2.169724 3.321461 3.855359 4.310837 18 H 2.969535 2.128232 3.262470 3.461132 3.802476 19 O 2.934250 2.795906 3.764126 3.452049 3.142637 20 O 3.443327 3.757302 2.798758 2.933858 3.955241 21 C 3.282318 3.652503 3.659236 3.288196 3.428545 22 H 2.923065 3.673874 3.682599 2.930396 2.811200 23 H 4.359663 4.649119 4.654776 4.364942 4.422797 6 7 8 9 10 6 H 0.000000 7 C 3.845771 0.000000 8 H 4.789716 1.073338 0.000000 9 C 3.361685 1.396972 2.258322 0.000000 10 H 3.983189 2.259003 2.827128 1.073418 0.000000 11 H 2.491813 3.637461 4.423532 2.539283 2.414624 12 H 4.283670 2.530503 2.409016 3.632784 4.420678 13 C 3.478781 3.094749 3.406430 2.727813 2.695811 14 H 4.310650 3.273885 3.437430 2.743902 2.313728 15 H 3.821724 4.178518 4.464297 3.779600 3.672409 16 C 3.989500 2.733369 2.703582 3.105611 3.419846 17 H 4.939572 2.772136 2.341564 3.310868 3.479453 18 H 4.478968 3.785070 3.689316 4.183802 4.474659 19 O 3.968818 1.411852 2.063038 2.289757 3.291932 20 O 3.145030 2.290836 3.292974 1.411443 2.063723 21 C 3.440121 2.304706 3.241068 2.304118 3.240995 22 H 2.826223 2.951395 3.921628 2.952257 3.922938 23 H 4.433693 3.064001 3.844498 3.062149 3.842976 11 12 13 14 15 11 H 0.000000 12 H 4.859414 0.000000 13 C 2.210409 3.518039 0.000000 14 H 2.503113 4.172608 1.105844 0.000000 15 H 2.592168 4.225850 1.111131 1.762459 0.000000 16 C 3.519359 2.210045 1.542687 2.189130 2.178188 17 H 4.192548 2.496016 2.189529 2.314696 2.885764 18 H 4.208936 2.599604 2.177359 2.900415 2.273905 19 O 4.451389 2.904292 4.300938 4.614034 5.328945 20 O 2.912362 4.441993 3.860859 3.994491 4.802166 21 C 4.056350 4.045616 4.637599 4.951114 5.602252 22 H 4.111214 4.098689 4.817630 5.337949 5.652361 23 H 4.933366 4.923645 5.609908 5.798717 6.606093 16 17 18 19 20 16 C 0.000000 17 H 1.105484 0.000000 18 H 1.111463 1.763112 0.000000 19 O 3.866286 4.017898 4.804667 0.000000 20 O 4.305795 4.646242 5.323045 2.328416 0.000000 21 C 4.640993 4.977184 5.595805 1.453003 1.453188 22 H 4.817017 5.356332 5.636876 2.083502 2.083200 23 H 5.614964 5.828401 6.603288 2.074585 2.074844 21 22 23 21 C 0.000000 22 H 1.097870 0.000000 23 H 1.097151 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598328 -0.704733 1.451045 2 6 0 0.986977 -1.356597 0.290655 3 6 0 0.993511 1.356806 0.292042 4 6 0 0.604033 0.703046 1.453010 5 1 0 0.132300 -1.248646 2.267578 6 1 0 0.143953 1.248334 2.271952 7 6 0 -0.621408 -0.696570 -0.956287 8 1 0 -0.293749 -1.409931 -1.688278 9 6 0 -0.623251 0.700399 -0.954825 10 1 0 -0.295120 1.417192 -1.683361 11 1 0 0.839761 2.430457 0.191672 12 1 0 0.828365 -2.428938 0.184111 13 6 0 2.077785 0.769780 -0.579923 14 1 0 2.001872 1.147585 -1.616452 15 1 0 3.054319 1.142236 -0.202737 16 6 0 2.083281 -0.772858 -0.568805 17 1 0 2.033507 -1.166840 -1.600500 18 1 0 3.054016 -1.131325 -0.163189 19 8 0 -1.749800 -1.163426 -0.247696 20 8 0 -1.747654 1.164973 -0.239241 21 6 0 -2.404372 -0.000811 0.327701 22 1 0 -2.239377 -0.004520 1.413096 23 1 0 -3.449521 0.001249 -0.006065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542155 1.0817757 0.9945754 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 382.1892031559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009758 0.000071 0.003176 Ang= 1.18 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) = -0.613899085721E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000445068 0.000017874 0.001355171 2 6 -0.000869887 0.000805058 -0.001125569 3 6 -0.000466595 0.000070365 0.000518705 4 6 0.000126562 -0.000951383 -0.000234210 5 1 -0.000002702 0.000015974 0.000033931 6 1 -0.000044075 -0.000038348 0.000008257 7 6 0.000568929 0.001563191 -0.000566779 8 1 -0.000100949 0.000081262 -0.000015526 9 6 0.000255714 -0.001867747 -0.000268801 10 1 0.000013870 -0.000045696 0.000090616 11 1 -0.000058509 0.000042647 -0.000033964 12 1 -0.000070369 0.000074938 0.000122422 13 6 0.000077303 0.000010700 -0.000025863 14 1 -0.000074414 -0.000007398 0.000000725 15 1 0.000031437 0.000032920 0.000085296 16 6 -0.000054743 -0.000005773 -0.000023785 17 1 0.000065342 -0.000052393 -0.000022048 18 1 0.000011897 0.000032034 -0.000064180 19 8 0.000052984 0.000103462 0.000208987 20 8 0.000055982 0.000080443 -0.000100053 21 6 0.000037644 0.000022395 0.000064775 22 1 0.000001726 -0.000008357 -0.000009330 23 1 -0.000002214 0.000023832 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867747 RMS 0.000435309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498990 RMS 0.000204040 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05412 -0.00034 0.00301 0.00460 0.00552 Eigenvalues --- 0.01103 0.01266 0.01602 0.01777 0.02128 Eigenvalues --- 0.02306 0.02361 0.02691 0.02986 0.03099 Eigenvalues --- 0.03355 0.03506 0.03867 0.04083 0.04147 Eigenvalues --- 0.04459 0.05344 0.05690 0.05869 0.06426 Eigenvalues --- 0.06681 0.06751 0.07022 0.07032 0.07349 Eigenvalues --- 0.07981 0.08529 0.08940 0.09240 0.10095 Eigenvalues --- 0.10181 0.10339 0.12281 0.14635 0.19187 Eigenvalues --- 0.23567 0.24387 0.24409 0.25220 0.25276 Eigenvalues --- 0.25286 0.25953 0.26178 0.26428 0.26654 Eigenvalues --- 0.26901 0.27495 0.28516 0.31287 0.31910 Eigenvalues --- 0.32272 0.33329 0.33392 0.35427 0.37330 Eigenvalues --- 0.43409 0.46872 0.60901 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.60332 -0.48465 0.20055 -0.16466 0.16073 D34 R13 D58 D33 D46 1 -0.13513 0.13431 -0.12853 -0.12533 0.11644 RFO step: Lambda0=1.529281348D-06 Lambda=-3.45657852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07352185 RMS(Int)= 0.00246709 Iteration 2 RMS(Cart)= 0.00319364 RMS(Int)= 0.00074132 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00074132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62017 0.00142 0.00000 0.02428 0.02476 2.64493 R2 2.66034 0.00065 0.00000 0.00127 0.00225 2.66259 R3 2.05255 0.00003 0.00000 -0.00285 -0.00285 2.04971 R4 4.04304 0.00048 0.00000 -0.07310 -0.07311 3.96993 R5 2.05835 0.00005 0.00000 0.00096 0.00096 2.05931 R6 2.85424 0.00006 0.00000 -0.00161 -0.00175 2.85250 R7 2.62321 -0.00017 0.00000 -0.00700 -0.00655 2.61666 R8 4.05278 0.00052 0.00000 0.09636 0.09616 4.14893 R9 2.05836 -0.00005 0.00000 -0.00175 -0.00175 2.05661 R10 2.85378 0.00013 0.00000 -0.00293 -0.00329 2.85049 R11 2.05249 0.00001 0.00000 0.00112 0.00112 2.05361 R12 2.02831 0.00009 0.00000 0.00169 0.00169 2.03000 R13 2.63989 0.00150 0.00000 0.02258 0.02181 2.66170 R14 2.66801 0.00009 0.00000 0.00559 0.00551 2.67352 R15 2.02847 -0.00004 0.00000 -0.00504 -0.00504 2.02343 R16 2.66724 -0.00006 0.00000 -0.01134 -0.01152 2.65572 R17 2.08974 -0.00001 0.00000 0.00157 0.00157 2.09132 R18 2.09973 -0.00001 0.00000 -0.00043 -0.00043 2.09930 R19 2.91526 0.00023 0.00000 -0.00103 -0.00167 2.91359 R20 2.08906 0.00001 0.00000 -0.00106 -0.00106 2.08800 R21 2.10036 -0.00002 0.00000 0.00060 0.00060 2.10096 R22 2.74578 0.00020 0.00000 -0.00402 -0.00365 2.74213 R23 2.74613 0.00028 0.00000 0.00458 0.00491 2.75104 R24 2.07467 -0.00001 0.00000 -0.00021 -0.00021 2.07447 R25 2.07331 0.00000 0.00000 0.00011 0.00011 2.07342 A1 2.06028 -0.00024 0.00000 -0.00589 -0.00662 2.05365 A2 2.11062 0.00012 0.00000 -0.00073 -0.00036 2.11026 A3 2.09607 0.00013 0.00000 0.00759 0.00788 2.10395 A4 1.70319 0.00004 0.00000 0.03142 0.03123 1.73442 A5 2.09890 0.00000 0.00000 -0.01286 -0.01279 2.08611 A6 2.09206 -0.00013 0.00000 -0.01720 -0.01834 2.07372 A7 1.70846 -0.00003 0.00000 -0.00278 -0.00205 1.70641 A8 1.66572 0.00000 0.00000 0.01946 0.01917 1.68489 A9 2.01587 0.00012 0.00000 0.01005 0.00985 2.02572 A10 1.70175 0.00018 0.00000 -0.03338 -0.03376 1.66799 A11 2.09634 -0.00014 0.00000 0.00406 0.00437 2.10071 A12 2.09588 0.00007 0.00000 0.02215 0.02102 2.11689 A13 1.71298 -0.00005 0.00000 0.01316 0.01390 1.72688 A14 1.65750 -0.00011 0.00000 -0.01537 -0.01540 1.64210 A15 2.01673 0.00006 0.00000 -0.01133 -0.01121 2.00552 A16 2.06114 0.00012 0.00000 0.00215 0.00135 2.06248 A17 2.09599 -0.00001 0.00000 0.00078 0.00106 2.09705 A18 2.10948 -0.00009 0.00000 -0.00020 0.00014 2.10963 A19 1.53374 -0.00003 0.00000 0.03940 0.04087 1.57460 A20 1.88481 -0.00014 0.00000 0.01900 0.01615 1.90096 A21 1.77860 0.00015 0.00000 -0.03171 -0.02991 1.74869 A22 2.29927 0.00006 0.00000 -0.01775 -0.01799 2.28129 A23 1.94603 0.00009 0.00000 0.00405 0.00416 1.95019 A24 1.90613 -0.00011 0.00000 -0.00524 -0.00565 1.90049 A25 1.88145 -0.00008 0.00000 -0.02683 -0.02938 1.85207 A26 1.53055 0.00003 0.00000 -0.03205 -0.03030 1.50025 A27 1.77732 0.00016 0.00000 0.03168 0.03291 1.81023 A28 2.30050 0.00001 0.00000 0.01654 0.01595 2.31646 A29 1.90787 -0.00015 0.00000 -0.00184 -0.00196 1.90591 A30 1.94746 0.00011 0.00000 0.00508 0.00512 1.95258 A31 1.93812 -0.00002 0.00000 -0.00597 -0.00511 1.93300 A32 1.88043 -0.00011 0.00000 0.00375 0.00452 1.88495 A33 1.96828 0.00022 0.00000 0.00555 0.00290 1.97118 A34 1.83796 0.00004 0.00000 -0.00148 -0.00188 1.83607 A35 1.92691 -0.00006 0.00000 -0.00159 -0.00099 1.92592 A36 1.90669 -0.00008 0.00000 -0.00054 0.00045 1.90715 A37 1.96924 0.00003 0.00000 -0.00554 -0.00815 1.96109 A38 1.93974 -0.00002 0.00000 0.00716 0.00802 1.94776 A39 1.87720 0.00000 0.00000 -0.00472 -0.00399 1.87320 A40 1.92782 0.00003 0.00000 0.00024 0.00091 1.92873 A41 1.90525 -0.00006 0.00000 0.00129 0.00218 1.90742 A42 1.83896 0.00001 0.00000 0.00187 0.00147 1.84043 A43 1.86943 -0.00005 0.00000 -0.00058 -0.00126 1.86817 A44 1.86895 0.00002 0.00000 0.00569 0.00487 1.87382 A45 1.85857 0.00029 0.00000 0.00177 0.00185 1.86042 A46 1.89769 -0.00005 0.00000 0.00602 0.00571 1.90339 A47 1.88618 -0.00010 0.00000 -0.00249 -0.00221 1.88397 A48 1.89705 -0.00009 0.00000 -0.00644 -0.00662 1.89043 A49 1.88631 -0.00003 0.00000 0.00101 0.00115 1.88746 A50 2.03077 0.00000 0.00000 0.00030 0.00030 2.03107 D1 -1.13828 -0.00007 0.00000 -0.00859 -0.00753 -1.14582 D2 -2.94935 -0.00006 0.00000 -0.02158 -0.02096 -2.97031 D3 0.62036 -0.00007 0.00000 0.02929 0.02902 0.64937 D4 1.81093 -0.00002 0.00000 -0.00207 -0.00136 1.80957 D5 -0.00014 -0.00001 0.00000 -0.01505 -0.01479 -0.01493 D6 -2.71362 -0.00003 0.00000 0.03582 0.03519 -2.67843 D7 0.00408 -0.00004 0.00000 0.00307 0.00312 0.00720 D8 2.95276 0.00006 0.00000 0.01877 0.01846 2.97122 D9 -2.94680 -0.00009 0.00000 -0.00247 -0.00209 -2.94889 D10 0.00189 0.00002 0.00000 0.01323 0.01324 0.01513 D11 -2.95661 -0.00002 0.00000 -0.09727 -0.09706 -3.05366 D12 0.99650 -0.00004 0.00000 -0.09920 -0.10030 0.89620 D13 -1.01004 0.00007 0.00000 -0.08615 -0.08628 -1.09633 D14 -0.82526 -0.00001 0.00000 -0.10354 -0.10297 -0.92823 D15 3.12784 -0.00003 0.00000 -0.10547 -0.10621 3.02163 D16 1.12130 0.00007 0.00000 -0.09242 -0.09219 1.02910 D17 1.21206 0.00011 0.00000 -0.08978 -0.08925 1.12282 D18 -1.11801 0.00009 0.00000 -0.09171 -0.09250 -1.21051 D19 -3.12456 0.00020 0.00000 -0.07866 -0.07848 3.08015 D20 -0.60301 0.00011 0.00000 -0.10376 -0.10362 -0.70664 D21 -2.77948 0.00005 0.00000 -0.10544 -0.10483 -2.88431 D22 1.49916 0.00005 0.00000 -0.10874 -0.10852 1.39064 D23 1.17689 0.00012 0.00000 -0.05883 -0.05988 1.11701 D24 -0.99958 0.00007 0.00000 -0.06051 -0.06109 -1.06066 D25 -3.00412 0.00007 0.00000 -0.06381 -0.06478 -3.06890 D26 2.94716 0.00012 0.00000 -0.05017 -0.05028 2.89687 D27 0.77069 0.00006 0.00000 -0.05185 -0.05149 0.71920 D28 -1.23386 0.00006 0.00000 -0.05515 -0.05518 -1.28904 D29 1.13220 0.00010 0.00000 0.00301 0.00186 1.13406 D30 -1.81493 -0.00001 0.00000 -0.01293 -0.01369 -1.82862 D31 2.94702 0.00012 0.00000 -0.00124 -0.00172 2.94530 D32 -0.00011 0.00001 0.00000 -0.01718 -0.01728 -0.01738 D33 -0.61679 0.00010 0.00000 0.03631 0.03654 -0.58025 D34 2.71928 -0.00001 0.00000 0.02037 0.02098 2.74026 D35 -1.00051 -0.00015 0.00000 -0.10664 -0.10549 -1.10600 D36 2.95342 -0.00016 0.00000 -0.10487 -0.10515 2.84827 D37 1.00611 -0.00028 0.00000 -0.10461 -0.10466 0.90145 D38 -3.12994 -0.00004 0.00000 -0.10570 -0.10481 3.04844 D39 0.82399 -0.00005 0.00000 -0.10393 -0.10446 0.71953 D40 -1.12332 -0.00017 0.00000 -0.10366 -0.10397 -1.22729 D41 1.11593 -0.00008 0.00000 -0.09319 -0.09241 1.02352 D42 -1.21333 -0.00008 0.00000 -0.09142 -0.09206 -1.30538 D43 3.12255 -0.00021 0.00000 -0.09115 -0.09157 3.03098 D44 2.74713 0.00011 0.00000 -0.11102 -0.11171 2.63542 D45 -1.53172 0.00008 0.00000 -0.11381 -0.11410 -1.64582 D46 0.57386 0.00005 0.00000 -0.10849 -0.10863 0.46522 D47 0.97310 -0.00005 0.00000 -0.06706 -0.06639 0.90671 D48 2.97744 -0.00008 0.00000 -0.06985 -0.06878 2.90866 D49 -1.20017 -0.00011 0.00000 -0.06454 -0.06331 -1.26348 D50 -0.79825 0.00005 0.00000 -0.07198 -0.07230 -0.87054 D51 1.20609 0.00002 0.00000 -0.07477 -0.07469 1.13140 D52 -2.97152 -0.00001 0.00000 -0.06946 -0.06922 -3.04074 D53 0.00360 -0.00008 0.00000 0.11554 0.11510 0.11870 D54 1.80693 -0.00010 0.00000 0.05143 0.05030 1.85724 D55 -1.91488 -0.00015 0.00000 0.09283 0.09235 -1.82252 D56 -1.80703 0.00007 0.00000 0.04928 0.05006 -1.75697 D57 -0.00369 0.00005 0.00000 -0.01484 -0.01474 -0.01843 D58 2.55768 0.00000 0.00000 0.02656 0.02731 2.58500 D59 1.92439 -0.00002 0.00000 0.08559 0.08554 2.00992 D60 -2.55547 -0.00005 0.00000 0.02148 0.02074 -2.53473 D61 0.00591 -0.00009 0.00000 0.06287 0.06279 0.06870 D62 1.89061 -0.00003 0.00000 -0.04492 -0.04668 1.84393 D63 -2.77942 0.00002 0.00000 -0.01349 -0.01312 -2.79254 D64 -0.10020 0.00010 0.00000 -0.04922 -0.04876 -0.14895 D65 -1.89628 0.00012 0.00000 -0.03470 -0.03262 -1.92890 D66 0.09080 0.00005 0.00000 -0.05058 -0.05091 0.03989 D67 2.77744 0.00000 0.00000 -0.01343 -0.01377 2.76367 D68 0.01902 0.00002 0.00000 0.13635 0.13629 0.15531 D69 2.20197 0.00004 0.00000 0.14182 0.14144 2.34342 D70 -2.06702 0.00004 0.00000 0.14495 0.14499 -1.92203 D71 -2.16038 -0.00006 0.00000 0.14129 0.14162 -2.01876 D72 0.02258 -0.00003 0.00000 0.14676 0.14678 0.16935 D73 2.03677 -0.00004 0.00000 0.14989 0.15033 2.18709 D74 2.10950 -0.00003 0.00000 0.14428 0.14419 2.25369 D75 -1.99073 0.00000 0.00000 0.14974 0.14934 -1.84138 D76 0.02346 -0.00001 0.00000 0.15288 0.15289 0.17636 D77 0.15278 -0.00004 0.00000 0.01769 0.01733 0.17011 D78 -1.88846 -0.00006 0.00000 0.02125 0.02121 -1.86725 D79 2.17581 0.00003 0.00000 0.01854 0.01851 2.19432 D80 -0.14922 -0.00003 0.00000 0.01902 0.01969 -0.12953 D81 1.89245 0.00003 0.00000 0.02375 0.02400 1.91644 D82 -2.17216 -0.00005 0.00000 0.02052 0.02075 -2.15140 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.303975 0.001800 NO RMS Displacement 0.073517 0.001200 NO Predicted change in Energy=-1.396613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615939 0.663882 1.447495 2 6 0 -0.950876 1.331401 0.263767 3 6 0 -1.076455 -1.378297 0.280374 4 6 0 -0.688455 -0.743232 1.448058 5 1 0 -0.150465 1.192233 2.272518 6 1 0 -0.289437 -1.310045 2.285000 7 6 0 0.610790 0.651632 -0.966054 8 1 0 0.275826 1.298231 -1.755791 9 6 0 0.671145 -0.753672 -0.892678 10 1 0 0.394324 -1.529404 -1.576874 11 1 0 -0.971143 -2.456807 0.179627 12 1 0 -0.753780 2.399515 0.175340 13 6 0 -2.070087 -0.746214 -0.662218 14 1 0 -1.887085 -1.074816 -1.703019 15 1 0 -3.079476 -1.134014 -0.407572 16 6 0 -2.080844 0.793368 -0.580157 17 1 0 -2.078043 1.235028 -1.592964 18 1 0 -3.032085 1.129584 -0.113081 19 8 0 1.723311 1.194263 -0.280921 20 8 0 1.762358 -1.128146 -0.090171 21 6 0 2.379478 0.094988 0.402191 22 1 0 2.180679 0.172367 1.479023 23 1 0 3.434352 0.090903 0.100384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399635 0.000000 3 C 2.396820 2.712658 0.000000 4 C 1.408982 2.403230 1.384679 0.000000 5 H 1.084658 2.166819 3.381379 2.171450 0.000000 6 H 2.168964 3.391183 2.154664 1.086722 2.506165 7 C 2.707441 2.100796 2.919074 3.075975 3.370476 8 H 3.385068 2.363156 3.624698 3.919446 4.052188 9 C 3.023649 2.883720 2.195521 2.706966 3.805266 10 H 3.870135 3.658104 2.373898 3.307671 4.745726 11 H 3.387088 3.789197 1.088312 2.150620 4.285930 12 H 2.156339 1.089740 3.793022 3.391303 2.493927 13 C 2.924690 2.535067 1.508415 2.522336 4.006894 14 H 3.816363 3.245707 2.164040 3.387616 4.894921 15 H 3.569695 3.325644 2.131910 3.051730 4.601458 16 C 2.504813 1.509476 2.542723 2.900611 3.467450 17 H 3.421746 2.174222 3.367795 3.884878 4.319645 18 H 2.913767 2.124659 3.204492 3.381893 3.741489 19 O 2.956487 2.732538 3.843411 3.543991 3.167189 20 O 3.351430 3.679169 2.873802 2.919040 3.824310 21 C 3.223170 3.555156 3.758840 3.347934 3.332069 22 H 2.839657 3.553427 3.801347 3.011845 2.665332 23 H 4.306724 4.560236 4.747455 4.416961 4.333821 6 7 8 9 10 6 H 0.000000 7 C 3.902299 0.000000 8 H 4.842583 1.074232 0.000000 9 C 3.365992 1.408512 2.260873 0.000000 10 H 3.928067 2.275275 2.835767 1.070754 0.000000 11 H 2.492465 3.671170 4.404666 2.597617 2.410367 12 H 4.292681 2.493977 2.449934 3.621278 4.452504 13 C 3.489228 3.038649 3.298327 2.750913 2.742864 14 H 4.302570 3.124599 3.211280 2.702652 2.329676 15 H 3.881398 4.137451 4.357931 3.800940 3.686582 16 C 3.980277 2.722848 2.681585 3.172451 3.537679 17 H 4.971429 2.821912 2.360340 3.464586 3.708765 18 H 4.384598 3.771808 3.697189 4.227095 4.577465 19 O 4.111771 1.414765 2.069121 2.296900 3.296068 20 O 3.143945 2.293664 3.297176 1.405345 2.059808 21 C 3.555586 2.304389 3.245001 2.305496 3.239781 22 H 2.991424 2.944937 3.919191 2.959934 3.927543 23 H 4.538921 3.069888 3.857372 3.055289 3.831496 11 12 13 14 15 11 H 0.000000 12 H 4.861185 0.000000 13 C 2.200570 3.511378 0.000000 14 H 2.508626 4.108964 1.106677 0.000000 15 H 2.557275 4.270184 1.110901 1.761670 0.000000 16 C 3.517434 2.216210 1.541804 2.188258 2.177579 17 H 4.242281 2.497319 2.188988 2.320335 2.832027 18 H 4.146729 2.624230 2.178442 2.949289 2.283166 19 O 4.560976 2.792272 4.277932 4.495113 5.338884 20 O 3.051255 4.341179 3.893680 3.990308 4.852230 21 C 4.217565 3.896102 4.651797 4.899379 5.653879 22 H 4.305226 3.907791 4.847445 5.312962 5.738912 23 H 5.089744 4.782860 5.619713 5.738367 6.647436 16 17 18 19 20 16 C 0.000000 17 H 1.104920 0.000000 18 H 1.111782 1.763906 0.000000 19 O 3.836907 4.021618 4.758796 0.000000 20 O 4.324640 4.753068 5.299486 2.330557 0.000000 21 C 4.620305 5.014960 5.533617 1.451070 1.455786 22 H 4.773516 5.357524 5.533893 2.085872 2.080552 23 H 5.601249 5.879026 6.552804 2.071343 2.077969 21 22 23 21 C 0.000000 22 H 1.097760 0.000000 23 H 1.097207 1.865202 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547144 -0.544349 1.508519 2 6 0 0.893700 -1.326024 0.400431 3 6 0 1.095514 1.369630 0.174082 4 6 0 0.659452 0.854545 1.383162 5 1 0 0.045596 -0.982622 2.364585 6 1 0 0.255025 1.505830 2.153376 7 6 0 -0.615579 -0.721770 -0.930094 8 1 0 -0.278646 -1.446495 -1.647885 9 6 0 -0.637988 0.685431 -0.986588 10 1 0 -0.321609 1.387747 -1.730341 11 1 0 1.023451 2.436717 -0.027301 12 1 0 0.668792 -2.392296 0.403943 13 6 0 2.095013 0.628322 -0.678432 14 1 0 1.948516 0.864722 -1.749594 15 1 0 3.108021 1.011631 -0.431470 16 6 0 2.060017 -0.897011 -0.456406 17 1 0 2.071039 -1.429458 -1.424512 18 1 0 2.988885 -1.213445 0.066213 19 8 0 -1.760462 -1.170370 -0.230408 20 8 0 -1.738652 1.159977 -0.252871 21 6 0 -2.402765 0.003495 0.330923 22 1 0 -2.234303 0.020070 1.415554 23 1 0 -3.448896 0.007139 0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503971 1.0801895 0.9932677 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9865107758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999099 0.040787 -0.000340 0.011716 Ang= 4.86 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) = -0.555067339297E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 -0.001597166 0.001634007 -0.006518233 2 6 0.002626848 -0.003189298 0.006502698 3 6 0.001056299 -0.001052508 -0.001495008 4 6 -0.000550803 0.002869718 0.000967877 5 1 -0.000059276 -0.000151541 -0.000262639 6 1 0.000280175 0.000202930 -0.000170994 7 6 -0.000524953 -0.007131755 0.001879086 8 1 0.000539171 -0.000037209 0.000187883 9 6 -0.001201254 0.008454553 0.000018729 10 1 -0.000624746 0.000164514 -0.000045714 11 1 0.000466711 -0.000282841 0.000311931 12 1 -0.000022979 -0.000231072 -0.000521420 13 6 -0.000604148 -0.000086637 -0.000288244 14 1 -0.000255053 -0.000039117 -0.000021252 15 1 -0.000009004 0.000093268 0.000205378 16 6 0.000108337 -0.000328887 -0.000114909 17 1 0.000349206 0.000024302 0.000045962 18 1 -0.000213006 -0.000044533 -0.000273193 19 8 -0.000250745 -0.000723231 -0.000037608 20 8 0.000495808 -0.000138390 -0.000335434 21 6 -0.000030924 0.000010771 -0.000081159 22 1 0.000035826 0.000044829 0.000034411 23 1 -0.000014325 -0.000061873 0.000011854 ------------------------------------------------------------------- Cartesian Forces: Max 0.008454553 RMS 0.001911966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006856526 RMS 0.000862780 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05408 0.00082 0.00311 0.00471 0.00565 Eigenvalues --- 0.01104 0.01266 0.01605 0.01778 0.02129 Eigenvalues --- 0.02306 0.02364 0.02690 0.02985 0.03099 Eigenvalues --- 0.03352 0.03503 0.03866 0.04077 0.04149 Eigenvalues --- 0.04459 0.05345 0.05689 0.05871 0.06427 Eigenvalues --- 0.06681 0.06753 0.07022 0.07032 0.07334 Eigenvalues --- 0.07977 0.08528 0.08940 0.09238 0.10106 Eigenvalues --- 0.10199 0.10322 0.12268 0.14582 0.19200 Eigenvalues --- 0.23566 0.24365 0.24407 0.25220 0.25275 Eigenvalues --- 0.25286 0.25952 0.26178 0.26429 0.26655 Eigenvalues --- 0.26898 0.27496 0.28511 0.31287 0.31907 Eigenvalues --- 0.32243 0.33274 0.33447 0.35418 0.37398 Eigenvalues --- 0.43415 0.46885 0.60907 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D54 D67 1 -0.60287 -0.48559 0.20159 0.16458 -0.16093 D34 R13 D58 D33 D46 1 -0.13658 0.13300 -0.12787 -0.12709 0.11920 RFO step: Lambda0=5.354328352D-06 Lambda=-8.66278644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04550724 RMS(Int)= 0.00095269 Iteration 2 RMS(Cart)= 0.00124397 RMS(Int)= 0.00028118 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00028118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64493 -0.00686 0.00000 -0.01923 -0.01911 2.62582 R2 2.66259 -0.00160 0.00000 -0.00206 -0.00173 2.66086 R3 2.04971 -0.00030 0.00000 0.00181 0.00181 2.05151 R4 3.96993 -0.00088 0.00000 0.02746 0.02748 3.99741 R5 2.05931 -0.00019 0.00000 -0.00026 -0.00026 2.05905 R6 2.85250 0.00027 0.00000 0.00268 0.00267 2.85517 R7 2.61666 0.00052 0.00000 0.00470 0.00490 2.62156 R8 4.14893 -0.00093 0.00000 -0.05722 -0.05731 4.09163 R9 2.05661 0.00030 0.00000 0.00106 0.00106 2.05767 R10 2.85049 -0.00022 0.00000 0.00279 0.00262 2.85311 R11 2.05361 -0.00013 0.00000 -0.00082 -0.00082 2.05279 R12 2.03000 -0.00033 0.00000 -0.00039 -0.00039 2.02962 R13 2.66170 -0.00643 0.00000 -0.01741 -0.01768 2.64402 R14 2.67352 -0.00003 0.00000 -0.00184 -0.00187 2.67165 R15 2.02343 0.00007 0.00000 0.00349 0.00349 2.02693 R16 2.65572 0.00061 0.00000 0.00782 0.00773 2.66345 R17 2.09132 -0.00001 0.00000 -0.00091 -0.00091 2.09041 R18 2.09930 0.00002 0.00000 0.00003 0.00003 2.09933 R19 2.91359 -0.00089 0.00000 0.00159 0.00135 2.91494 R20 2.08800 -0.00003 0.00000 0.00049 0.00049 2.08849 R21 2.10096 0.00005 0.00000 -0.00049 -0.00049 2.10047 R22 2.74213 -0.00105 0.00000 0.00147 0.00163 2.74376 R23 2.75104 -0.00109 0.00000 -0.00327 -0.00314 2.74790 R24 2.07447 0.00003 0.00000 0.00014 0.00014 2.07461 R25 2.07342 -0.00002 0.00000 -0.00008 -0.00008 2.07334 A1 2.05365 0.00107 0.00000 0.00488 0.00455 2.05821 A2 2.11026 -0.00055 0.00000 0.00043 0.00060 2.11086 A3 2.10395 -0.00054 0.00000 -0.00601 -0.00588 2.09807 A4 1.73442 -0.00022 0.00000 -0.01664 -0.01672 1.71770 A5 2.08611 -0.00003 0.00000 0.00872 0.00879 2.09490 A6 2.07372 0.00058 0.00000 0.01028 0.00995 2.08367 A7 1.70641 0.00012 0.00000 0.00037 0.00067 1.70708 A8 1.68489 -0.00005 0.00000 -0.00887 -0.00903 1.67586 A9 2.02572 -0.00049 0.00000 -0.00736 -0.00743 2.01828 A10 1.66799 -0.00089 0.00000 0.01964 0.01942 1.68741 A11 2.10071 0.00055 0.00000 -0.00302 -0.00296 2.09775 A12 2.11689 -0.00034 0.00000 -0.01349 -0.01382 2.10307 A13 1.72688 0.00036 0.00000 -0.00644 -0.00611 1.72077 A14 1.64210 0.00038 0.00000 0.00724 0.00722 1.64932 A15 2.00552 -0.00014 0.00000 0.00863 0.00867 2.01419 A16 2.06248 -0.00050 0.00000 -0.00001 -0.00030 2.06219 A17 2.09705 0.00005 0.00000 -0.00124 -0.00116 2.09589 A18 2.10963 0.00038 0.00000 -0.00049 -0.00038 2.10925 A19 1.57460 -0.00008 0.00000 -0.02154 -0.02107 1.55353 A20 1.90096 0.00053 0.00000 -0.00634 -0.00748 1.89348 A21 1.74869 -0.00053 0.00000 0.01860 0.01935 1.76804 A22 2.28129 -0.00019 0.00000 0.00836 0.00846 2.28975 A23 1.95019 -0.00037 0.00000 -0.00457 -0.00449 1.94570 A24 1.90049 0.00051 0.00000 0.00387 0.00366 1.90415 A25 1.85207 0.00043 0.00000 0.02031 0.01934 1.87141 A26 1.50025 -0.00041 0.00000 0.01349 0.01417 1.51442 A27 1.81023 -0.00025 0.00000 -0.01958 -0.01919 1.79104 A28 2.31646 0.00013 0.00000 -0.00810 -0.00831 2.30815 A29 1.90591 0.00033 0.00000 0.00202 0.00202 1.90793 A30 1.95258 -0.00040 0.00000 -0.00412 -0.00412 1.94847 A31 1.93300 0.00013 0.00000 0.00245 0.00277 1.93577 A32 1.88495 0.00049 0.00000 -0.00252 -0.00221 1.88274 A33 1.97118 -0.00091 0.00000 -0.00065 -0.00167 1.96951 A34 1.83607 -0.00015 0.00000 0.00143 0.00128 1.83735 A35 1.92592 0.00023 0.00000 -0.00038 -0.00013 1.92579 A36 1.90715 0.00028 0.00000 -0.00029 0.00009 1.90723 A37 1.96109 0.00003 0.00000 0.00656 0.00568 1.96677 A38 1.94776 0.00002 0.00000 -0.00590 -0.00560 1.94216 A39 1.87320 -0.00003 0.00000 0.00215 0.00239 1.87559 A40 1.92873 -0.00019 0.00000 -0.00066 -0.00046 1.92827 A41 1.90742 0.00015 0.00000 -0.00223 -0.00190 1.90553 A42 1.84043 0.00001 0.00000 -0.00026 -0.00039 1.84004 A43 1.86817 0.00037 0.00000 0.00115 0.00090 1.86906 A44 1.87382 0.00022 0.00000 -0.00269 -0.00306 1.87075 A45 1.86042 -0.00145 0.00000 -0.00190 -0.00185 1.85856 A46 1.90339 0.00034 0.00000 -0.00289 -0.00303 1.90036 A47 1.88397 0.00034 0.00000 0.00138 0.00150 1.88547 A48 1.89043 0.00040 0.00000 0.00448 0.00441 1.89484 A49 1.88746 0.00026 0.00000 -0.00088 -0.00083 1.88663 A50 2.03107 -0.00004 0.00000 -0.00037 -0.00037 2.03070 D1 -1.14582 0.00015 0.00000 0.00311 0.00355 -1.14227 D2 -2.97031 0.00016 0.00000 0.01035 0.01059 -2.95972 D3 0.64937 0.00014 0.00000 -0.01432 -0.01439 0.63498 D4 1.80957 0.00000 0.00000 -0.00170 -0.00142 1.80814 D5 -0.01493 0.00001 0.00000 0.00554 0.00562 -0.00931 D6 -2.67843 -0.00001 0.00000 -0.01914 -0.01936 -2.69779 D7 0.00720 0.00008 0.00000 -0.00260 -0.00257 0.00463 D8 2.97122 -0.00033 0.00000 -0.01362 -0.01376 2.95745 D9 -2.94889 0.00023 0.00000 0.00148 0.00165 -2.94724 D10 0.01513 -0.00018 0.00000 -0.00954 -0.00955 0.00558 D11 -3.05366 0.00028 0.00000 0.06069 0.06066 -2.99301 D12 0.89620 0.00036 0.00000 0.06383 0.06340 0.95960 D13 -1.09633 -0.00015 0.00000 0.05326 0.05316 -1.04317 D14 -0.92823 0.00023 0.00000 0.06555 0.06569 -0.86254 D15 3.02163 0.00031 0.00000 0.06869 0.06844 3.09007 D16 1.02910 -0.00021 0.00000 0.05812 0.05820 1.08730 D17 1.12282 -0.00026 0.00000 0.05616 0.05628 1.17910 D18 -1.21051 -0.00018 0.00000 0.05930 0.05903 -1.15148 D19 3.08015 -0.00070 0.00000 0.04872 0.04879 3.12894 D20 -0.70664 -0.00022 0.00000 0.05871 0.05871 -0.64793 D21 -2.88431 -0.00002 0.00000 0.05913 0.05932 -2.82499 D22 1.39064 -0.00003 0.00000 0.06131 0.06137 1.45200 D23 1.11701 -0.00036 0.00000 0.03661 0.03619 1.15320 D24 -1.06066 -0.00015 0.00000 0.03703 0.03680 -1.02386 D25 -3.06890 -0.00017 0.00000 0.03921 0.03885 -3.03005 D26 2.89687 -0.00035 0.00000 0.03075 0.03068 2.92755 D27 0.71920 -0.00015 0.00000 0.03117 0.03129 0.75049 D28 -1.28904 -0.00016 0.00000 0.03334 0.03334 -1.25570 D29 1.13406 -0.00046 0.00000 -0.00490 -0.00540 1.12866 D30 -1.82862 -0.00002 0.00000 0.00628 0.00597 -1.82266 D31 2.94530 -0.00046 0.00000 -0.00094 -0.00121 2.94409 D32 -0.01738 -0.00002 0.00000 0.01023 0.01016 -0.00722 D33 -0.58025 -0.00028 0.00000 -0.02330 -0.02325 -0.60350 D34 2.74026 0.00016 0.00000 -0.01212 -0.01188 2.72838 D35 -1.10600 0.00085 0.00000 0.06775 0.06811 -1.03790 D36 2.84827 0.00077 0.00000 0.06826 0.06815 2.91642 D37 0.90145 0.00128 0.00000 0.06974 0.06963 0.97108 D38 3.04844 0.00042 0.00000 0.06741 0.06770 3.11614 D39 0.71953 0.00035 0.00000 0.06793 0.06774 0.78727 D40 -1.22729 0.00086 0.00000 0.06940 0.06922 -1.15807 D41 1.02352 0.00043 0.00000 0.05806 0.05829 1.08182 D42 -1.30538 0.00035 0.00000 0.05857 0.05833 -1.24705 D43 3.03098 0.00086 0.00000 0.06005 0.05981 3.09079 D44 2.63542 -0.00044 0.00000 0.06644 0.06615 2.70156 D45 -1.64582 -0.00027 0.00000 0.06803 0.06789 -1.57793 D46 0.46522 -0.00016 0.00000 0.06553 0.06544 0.53066 D47 0.90671 0.00043 0.00000 0.04096 0.04124 0.94796 D48 2.90866 0.00060 0.00000 0.04255 0.04299 2.95165 D49 -1.26348 0.00071 0.00000 0.04006 0.04054 -1.22295 D50 -0.87054 -0.00013 0.00000 0.04313 0.04299 -0.82755 D51 1.13140 0.00004 0.00000 0.04472 0.04474 1.17614 D52 -3.04074 0.00015 0.00000 0.04222 0.04228 -2.99846 D53 0.11870 0.00018 0.00000 -0.07192 -0.07219 0.04651 D54 1.85724 0.00007 0.00000 -0.03622 -0.03667 1.82057 D55 -1.82252 0.00012 0.00000 -0.06019 -0.06043 -1.88295 D56 -1.75697 -0.00011 0.00000 -0.03930 -0.03911 -1.79608 D57 -0.01843 -0.00021 0.00000 -0.00359 -0.00359 -0.02202 D58 2.58500 -0.00017 0.00000 -0.02756 -0.02735 2.55765 D59 2.00992 0.00006 0.00000 -0.05154 -0.05159 1.95833 D60 -2.53473 -0.00004 0.00000 -0.01584 -0.01607 -2.55080 D61 0.06870 0.00000 0.00000 -0.03981 -0.03984 0.02886 D62 1.84393 0.00035 0.00000 0.03282 0.03218 1.87611 D63 -2.79254 -0.00004 0.00000 0.01593 0.01601 -2.77652 D64 -0.14895 -0.00017 0.00000 0.03005 0.03025 -0.11870 D65 -1.92890 -0.00040 0.00000 0.01856 0.01940 -1.90950 D66 0.03989 0.00010 0.00000 0.03305 0.03293 0.07282 D67 2.76367 0.00025 0.00000 0.01263 0.01253 2.77620 D68 0.15531 -0.00039 0.00000 -0.08044 -0.08047 0.07484 D69 2.34342 -0.00048 0.00000 -0.08379 -0.08393 2.25948 D70 -1.92203 -0.00048 0.00000 -0.08577 -0.08577 -2.00780 D71 -2.01876 -0.00006 0.00000 -0.08289 -0.08276 -2.10152 D72 0.16935 -0.00015 0.00000 -0.08624 -0.08623 0.08312 D73 2.18709 -0.00015 0.00000 -0.08822 -0.08807 2.09902 D74 2.25369 -0.00017 0.00000 -0.08424 -0.08428 2.16941 D75 -1.84138 -0.00026 0.00000 -0.08760 -0.08775 -1.92913 D76 0.17636 -0.00026 0.00000 -0.08958 -0.08959 0.08677 D77 0.17011 0.00001 0.00000 -0.00997 -0.01011 0.16000 D78 -1.86725 0.00016 0.00000 -0.01274 -0.01275 -1.88001 D79 2.19432 -0.00025 0.00000 -0.01128 -0.01128 2.18304 D80 -0.12953 -0.00006 0.00000 -0.01377 -0.01348 -0.14301 D81 1.91644 -0.00023 0.00000 -0.01588 -0.01577 1.90067 D82 -2.15140 0.00015 0.00000 -0.01397 -0.01387 -2.16527 Item Value Threshold Converged? Maximum Force 0.006857 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.193280 0.001800 NO RMS Displacement 0.045487 0.001200 NO Predicted change in Energy=-5.215599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638483 0.690937 1.442450 2 6 0 -0.983321 1.344929 0.265949 3 6 0 -1.037814 -1.367921 0.279602 4 6 0 -0.670272 -0.716762 1.448114 5 1 0 -0.187221 1.230476 2.269381 6 1 0 -0.247451 -1.267644 2.283443 7 6 0 0.622635 0.680394 -0.939853 8 1 0 0.308684 1.366921 -1.703821 9 6 0 0.649120 -0.718234 -0.912133 10 1 0 0.351342 -1.459476 -1.627930 11 1 0 -0.898893 -2.443773 0.185319 12 1 0 -0.809791 2.416016 0.166477 13 6 0 -2.071999 -0.765269 -0.640598 14 1 0 -1.934846 -1.124493 -1.677814 15 1 0 -3.068401 -1.144872 -0.328794 16 6 0 -2.080266 0.776794 -0.603948 17 1 0 -2.033182 1.188225 -1.628611 18 1 0 -3.050142 1.126992 -0.189001 19 8 0 1.733434 1.178454 -0.220949 20 8 0 1.751195 -1.148582 -0.146146 21 6 0 2.381578 0.040113 0.405312 22 1 0 2.186625 0.070088 1.485282 23 1 0 3.435566 0.039435 0.100546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389523 0.000000 3 C 2.398036 2.713432 0.000000 4 C 1.408069 2.397099 1.387270 0.000000 5 H 1.085613 2.158846 3.381479 2.167846 0.000000 6 H 2.167076 3.381912 2.156411 1.086289 2.498886 7 C 2.695532 2.115339 2.905126 3.053856 3.355241 8 H 3.354564 2.355791 3.636810 3.903176 4.006354 9 C 3.031129 2.882601 2.165196 2.703991 3.823477 10 H 3.877017 3.637691 2.361528 3.325262 4.766018 11 H 3.387417 3.790500 1.088873 2.151624 4.283678 12 H 2.152522 1.089603 3.792489 3.387677 2.493051 13 C 2.917976 2.541649 1.509800 2.515931 4.000420 14 H 3.835673 3.283544 2.166888 3.396590 4.917359 15 H 3.523066 3.301573 2.131474 3.015245 4.549065 16 C 2.504766 1.510889 2.543063 2.903404 3.470658 17 H 3.409384 2.171664 3.341545 3.866877 4.313201 18 H 2.944125 2.127493 3.239389 3.426858 3.775006 19 O 2.937782 2.765058 3.796630 3.486462 3.145373 20 O 3.408523 3.723574 2.829832 2.931150 3.905400 21 C 3.258833 3.611718 3.700082 3.312715 3.389756 22 H 2.892840 3.627747 3.730756 2.963507 2.756167 23 H 4.338552 4.610665 4.692957 4.386990 4.387142 6 7 8 9 10 6 H 0.000000 7 C 3.865429 0.000000 8 H 4.811288 1.074026 0.000000 9 C 3.364134 1.399154 2.256223 0.000000 10 H 3.961590 2.264088 2.827738 1.072603 0.000000 11 H 2.491943 3.652598 4.421366 2.564806 2.412426 12 H 4.285689 2.507626 2.418594 3.621511 4.425784 13 C 3.483012 3.072547 3.368134 2.735038 2.707273 14 H 4.308057 3.216039 3.352797 2.725471 2.311137 15 H 3.846637 4.162779 4.427697 3.787119 3.671699 16 C 3.984466 2.725398 2.695376 3.127241 3.458635 17 H 4.952202 2.790277 2.349878 3.367889 3.563184 18 H 4.438732 3.775251 3.692419 4.196704 4.508927 19 O 4.022348 1.413776 2.065028 2.291484 3.293698 20 O 3.148280 2.291020 3.291648 1.409435 2.062021 21 C 3.485599 2.305061 3.241257 2.304813 3.241095 22 H 2.889864 2.949546 3.921584 2.955160 3.924273 23 H 4.476395 3.066894 3.846472 3.060043 3.840157 11 12 13 14 15 11 H 0.000000 12 H 4.860642 0.000000 13 C 2.208097 3.516406 0.000000 14 H 2.506983 4.147573 1.106197 0.000000 15 H 2.580353 4.245767 1.110917 1.762163 0.000000 16 C 3.520033 2.212399 1.542520 2.188430 2.178284 17 H 4.215254 2.495295 2.189478 2.315330 2.864357 18 H 4.185492 2.609047 2.177465 2.920554 2.276233 19 O 4.496079 2.854759 4.293656 4.569715 5.335456 20 O 2.968225 4.400312 3.874045 3.991677 4.823058 21 C 4.120628 3.985823 4.645095 4.932264 5.625422 22 H 4.186863 4.027547 4.832500 5.330921 5.690544 23 H 4.996103 4.865751 5.615168 5.775692 6.624840 16 17 18 19 20 16 C 0.000000 17 H 1.105182 0.000000 18 H 1.111522 1.763643 0.000000 19 O 3.853872 4.021070 4.783960 0.000000 20 O 4.312395 4.688271 5.313466 2.328306 0.000000 21 C 4.633503 4.994508 5.571184 1.451934 1.454127 22 H 4.803194 5.362214 5.598571 2.084487 2.082381 23 H 5.609314 5.849522 6.582631 2.073156 2.075897 21 22 23 21 C 0.000000 22 H 1.097835 0.000000 23 H 1.097166 1.865017 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.575932 -0.645973 1.473025 2 6 0 0.944879 -1.346409 0.331079 3 6 0 1.035415 1.364268 0.248940 4 6 0 0.626461 0.760503 1.429085 5 1 0 0.094399 -1.149542 2.305552 6 1 0 0.187772 1.346507 2.231690 7 6 0 -0.617481 -0.706129 -0.943179 8 1 0 -0.291437 -1.423740 -1.672742 9 6 0 -0.625939 0.692806 -0.966427 10 1 0 -0.298229 1.403862 -1.699558 11 1 0 0.913667 2.437637 0.112187 12 1 0 0.759836 -2.418160 0.265183 13 6 0 2.086860 0.715866 -0.619122 14 1 0 1.983750 1.038934 -1.672054 15 1 0 3.079117 1.094122 -0.292799 16 6 0 2.073372 -0.823839 -0.526947 17 1 0 2.049580 -1.271523 -1.537115 18 1 0 3.026411 -1.170780 -0.072162 19 8 0 -1.754638 -1.163976 -0.238898 20 8 0 -1.743224 1.164283 -0.248172 21 6 0 -2.404771 0.004274 0.327344 22 1 0 -2.240666 0.011045 1.412824 23 1 0 -3.449673 0.006990 -0.007237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9543781 1.0817304 0.9944302 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 382.1761283123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.025148 0.000417 -0.006596 Ang= -2.98 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) = -0.607494713978E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -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 0.000286364 -0.000816156 0.000677384 2 6 -0.000169935 0.000236388 -0.000716588 3 6 0.000369911 0.000241862 -0.000352828 4 6 -0.000066684 0.000493268 0.000129255 5 1 -0.000001186 0.000007163 0.000035739 6 1 0.000020522 -0.000006712 0.000000451 7 6 -0.000259488 0.000884007 0.000252363 8 1 0.000146092 0.000125238 -0.000039446 9 6 -0.000290587 -0.000952263 0.000253560 10 1 -0.000044897 0.000085064 -0.000071808 11 1 0.000074831 0.000037718 0.000013592 12 1 -0.000075322 0.000047795 -0.000073785 13 6 0.000008236 -0.000109243 -0.000056060 14 1 -0.000171964 -0.000074895 0.000002552 15 1 0.000021026 0.000063174 0.000162471 16 6 0.000018618 -0.000103536 0.000022541 17 1 0.000141576 -0.000044293 -0.000010429 18 1 -0.000047245 0.000048952 -0.000146155 19 8 0.000005442 -0.000027535 0.000074848 20 8 0.000055544 -0.000115649 -0.000137362 21 6 -0.000013994 -0.000019179 -0.000020736 22 1 -0.000015451 0.000015421 -0.000007094 23 1 0.000008591 -0.000016590 0.000007535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952263 RMS 0.000258687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775308 RMS 0.000109132 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05451 0.00068 0.00303 0.00468 0.00558 Eigenvalues --- 0.01103 0.01266 0.01604 0.01777 0.02129 Eigenvalues --- 0.02307 0.02365 0.02691 0.02986 0.03099 Eigenvalues --- 0.03355 0.03507 0.03867 0.04088 0.04149 Eigenvalues --- 0.04461 0.05352 0.05690 0.05877 0.06431 Eigenvalues --- 0.06691 0.06758 0.07022 0.07033 0.07349 Eigenvalues --- 0.07983 0.08529 0.08940 0.09240 0.10100 Eigenvalues --- 0.10187 0.10336 0.12280 0.14625 0.19240 Eigenvalues --- 0.23568 0.24384 0.24409 0.25220 0.25276 Eigenvalues --- 0.25286 0.25953 0.26179 0.26430 0.26659 Eigenvalues --- 0.26901 0.27497 0.28516 0.31296 0.31912 Eigenvalues --- 0.32267 0.33319 0.33527 0.35426 0.37461 Eigenvalues --- 0.43449 0.46902 0.60945 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.60494 -0.48459 0.19904 -0.16153 0.15867 D34 R13 D58 D33 D46 1 -0.13653 0.13419 -0.13051 -0.12726 0.12166 RFO step: Lambda0=6.356861305D-06 Lambda=-2.04346839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04297693 RMS(Int)= 0.00089689 Iteration 2 RMS(Cart)= 0.00111105 RMS(Int)= 0.00027652 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00027652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62582 0.00078 0.00000 0.00054 0.00073 2.62655 R2 2.66086 -0.00046 0.00000 -0.00128 -0.00092 2.65994 R3 2.05151 0.00003 0.00000 0.00100 0.00100 2.05251 R4 3.99741 -0.00026 0.00000 0.08161 0.08149 4.07890 R5 2.05905 0.00004 0.00000 -0.00128 -0.00128 2.05777 R6 2.85517 0.00002 0.00000 -0.00313 -0.00327 2.85190 R7 2.62156 0.00018 0.00000 0.00060 0.00075 2.62231 R8 4.09163 -0.00035 0.00000 -0.05020 -0.05019 4.04144 R9 2.05767 -0.00003 0.00000 0.00076 0.00076 2.05843 R10 2.85311 0.00001 0.00000 0.00000 -0.00001 2.85310 R11 2.05279 0.00001 0.00000 -0.00021 -0.00021 2.05257 R12 2.02962 0.00007 0.00000 -0.00248 -0.00248 2.02713 R13 2.64402 0.00067 0.00000 0.00453 0.00426 2.64827 R14 2.67165 -0.00001 0.00000 -0.00663 -0.00667 2.66498 R15 2.02693 0.00000 0.00000 0.00085 0.00085 2.02778 R16 2.66345 -0.00006 0.00000 0.00356 0.00353 2.66697 R17 2.09041 0.00000 0.00000 -0.00116 -0.00116 2.08925 R18 2.09933 0.00001 0.00000 0.00106 0.00106 2.10039 R19 2.91494 0.00001 0.00000 0.00000 -0.00019 2.91475 R20 2.08849 0.00000 0.00000 0.00115 0.00115 2.08964 R21 2.10047 0.00000 0.00000 -0.00018 -0.00018 2.10030 R22 2.74376 0.00010 0.00000 0.00304 0.00312 2.74688 R23 2.74790 0.00008 0.00000 -0.00242 -0.00234 2.74556 R24 2.07461 0.00000 0.00000 0.00004 0.00004 2.07464 R25 2.07334 0.00001 0.00000 -0.00003 -0.00003 2.07331 A1 2.05821 -0.00007 0.00000 0.00218 0.00196 2.06017 A2 2.11086 0.00004 0.00000 -0.00168 -0.00157 2.10929 A3 2.09807 0.00002 0.00000 -0.00059 -0.00049 2.09758 A4 1.71770 -0.00002 0.00000 -0.02335 -0.02333 1.69437 A5 2.09490 0.00003 0.00000 0.00283 0.00274 2.09763 A6 2.08367 -0.00004 0.00000 0.01487 0.01416 2.09783 A7 1.70708 -0.00003 0.00000 0.00291 0.00311 1.71019 A8 1.67586 0.00002 0.00000 -0.01713 -0.01713 1.65873 A9 2.01828 0.00002 0.00000 -0.00110 -0.00112 2.01716 A10 1.68741 0.00008 0.00000 0.02002 0.02001 1.70743 A11 2.09775 -0.00003 0.00000 -0.00114 -0.00096 2.09679 A12 2.10307 0.00004 0.00000 -0.00764 -0.00822 2.09485 A13 1.72077 -0.00006 0.00000 -0.01445 -0.01428 1.70649 A14 1.64932 0.00002 0.00000 0.01515 0.01507 1.66439 A15 2.01419 -0.00002 0.00000 0.00042 0.00055 2.01474 A16 2.06219 0.00008 0.00000 -0.00155 -0.00181 2.06037 A17 2.09589 -0.00003 0.00000 0.00082 0.00095 2.09684 A18 2.10925 -0.00004 0.00000 0.00046 0.00058 2.10983 A19 1.55353 0.00000 0.00000 -0.03277 -0.03202 1.52152 A20 1.89348 -0.00006 0.00000 -0.01397 -0.01478 1.87870 A21 1.76804 0.00012 0.00000 0.01455 0.01496 1.78300 A22 2.28975 0.00005 0.00000 0.01660 0.01605 2.30579 A23 1.94570 0.00002 0.00000 0.00295 0.00280 1.94850 A24 1.90415 -0.00008 0.00000 0.00175 0.00166 1.90580 A25 1.87141 -0.00005 0.00000 0.01283 0.01197 1.88337 A26 1.51442 0.00008 0.00000 0.02552 0.02601 1.54043 A27 1.79104 0.00002 0.00000 -0.01869 -0.01813 1.77291 A28 2.30815 -0.00002 0.00000 -0.01145 -0.01168 2.29647 A29 1.90793 -0.00001 0.00000 -0.00193 -0.00203 1.90590 A30 1.94847 0.00001 0.00000 0.00035 0.00037 1.94884 A31 1.93577 0.00000 0.00000 0.00359 0.00394 1.93971 A32 1.88274 -0.00001 0.00000 -0.00502 -0.00473 1.87801 A33 1.96951 0.00002 0.00000 0.00006 -0.00099 1.96852 A34 1.83735 0.00000 0.00000 0.00125 0.00109 1.83845 A35 1.92579 0.00002 0.00000 0.00234 0.00259 1.92838 A36 1.90723 -0.00003 0.00000 -0.00244 -0.00207 1.90516 A37 1.96677 -0.00002 0.00000 0.00414 0.00296 1.96973 A38 1.94216 0.00000 0.00000 -0.00340 -0.00303 1.93914 A39 1.87559 0.00002 0.00000 0.00262 0.00296 1.87855 A40 1.92827 0.00003 0.00000 -0.00146 -0.00116 1.92711 A41 1.90553 -0.00002 0.00000 -0.00020 0.00020 1.90572 A42 1.84004 -0.00001 0.00000 -0.00193 -0.00211 1.83793 A43 1.86906 -0.00002 0.00000 0.00143 0.00122 1.87029 A44 1.87075 -0.00004 0.00000 -0.00117 -0.00139 1.86937 A45 1.85856 0.00016 0.00000 0.00068 0.00067 1.85923 A46 1.90036 -0.00005 0.00000 -0.00409 -0.00413 1.89623 A47 1.88547 -0.00002 0.00000 0.00080 0.00085 1.88632 A48 1.89484 -0.00003 0.00000 0.00313 0.00307 1.89790 A49 1.88663 -0.00004 0.00000 -0.00075 -0.00069 1.88594 A50 2.03070 0.00001 0.00000 0.00029 0.00029 2.03099 D1 -1.14227 -0.00003 0.00000 0.00644 0.00675 -1.13552 D2 -2.95972 0.00001 0.00000 0.01692 0.01699 -2.94274 D3 0.63498 -0.00002 0.00000 -0.02390 -0.02413 0.61085 D4 1.80814 -0.00002 0.00000 0.00589 0.00615 1.81429 D5 -0.00931 0.00002 0.00000 0.01636 0.01638 0.00707 D6 -2.69779 -0.00001 0.00000 -0.02446 -0.02473 -2.72252 D7 0.00463 -0.00002 0.00000 -0.00541 -0.00544 -0.00080 D8 2.95745 0.00000 0.00000 -0.00698 -0.00702 2.95044 D9 -2.94724 -0.00003 0.00000 -0.00473 -0.00471 -2.95195 D10 0.00558 -0.00001 0.00000 -0.00630 -0.00629 -0.00071 D11 -2.99301 0.00006 0.00000 0.05355 0.05381 -2.93919 D12 0.95960 0.00003 0.00000 0.05406 0.05370 1.01330 D13 -1.04317 0.00009 0.00000 0.05063 0.05065 -0.99252 D14 -0.86254 0.00008 0.00000 0.05131 0.05163 -0.81091 D15 3.09007 0.00005 0.00000 0.05182 0.05151 3.14158 D16 1.08730 0.00011 0.00000 0.04839 0.04846 1.13576 D17 1.17910 0.00010 0.00000 0.04718 0.04753 1.22663 D18 -1.15148 0.00006 0.00000 0.04769 0.04742 -1.10406 D19 3.12894 0.00013 0.00000 0.04426 0.04436 -3.10989 D20 -0.64793 0.00009 0.00000 0.07567 0.07576 -0.57217 D21 -2.82499 0.00007 0.00000 0.07710 0.07739 -2.74760 D22 1.45200 0.00006 0.00000 0.07970 0.07981 1.53182 D23 1.15320 0.00008 0.00000 0.04154 0.04115 1.19435 D24 -1.02386 0.00005 0.00000 0.04297 0.04278 -0.98108 D25 -3.03005 0.00005 0.00000 0.04557 0.04520 -2.98485 D26 2.92755 0.00006 0.00000 0.03583 0.03571 2.96326 D27 0.75049 0.00003 0.00000 0.03726 0.03735 0.78784 D28 -1.25570 0.00003 0.00000 0.03985 0.03977 -1.21593 D29 1.12866 0.00007 0.00000 0.01376 0.01354 1.14220 D30 -1.82266 0.00004 0.00000 0.01530 0.01510 -1.80756 D31 2.94409 0.00004 0.00000 0.00889 0.00892 2.95301 D32 -0.00722 0.00002 0.00000 0.01044 0.01047 0.00325 D33 -0.60350 -0.00001 0.00000 -0.01481 -0.01466 -0.61815 D34 2.72838 -0.00004 0.00000 -0.01327 -0.01310 2.71528 D35 -1.03790 0.00002 0.00000 0.04992 0.05031 -0.98759 D36 2.91642 0.00003 0.00000 0.04986 0.04973 2.96615 D37 0.97108 0.00000 0.00000 0.04444 0.04450 1.01557 D38 3.11614 0.00005 0.00000 0.04944 0.04975 -3.11730 D39 0.78727 0.00006 0.00000 0.04938 0.04917 0.83644 D40 -1.15807 0.00003 0.00000 0.04395 0.04393 -1.11414 D41 1.08182 0.00008 0.00000 0.04822 0.04851 1.13033 D42 -1.24705 0.00009 0.00000 0.04816 0.04794 -1.19911 D43 3.09079 0.00006 0.00000 0.04273 0.04270 3.13349 D44 2.70156 0.00011 0.00000 0.07280 0.07261 2.77418 D45 -1.57793 0.00011 0.00000 0.07334 0.07330 -1.50463 D46 0.53066 0.00008 0.00000 0.06690 0.06689 0.59755 D47 0.94796 0.00000 0.00000 0.04141 0.04153 0.98949 D48 2.95165 -0.00001 0.00000 0.04195 0.04222 2.99387 D49 -1.22295 -0.00004 0.00000 0.03550 0.03581 -1.18714 D50 -0.82755 0.00006 0.00000 0.04994 0.04988 -0.77767 D51 1.17614 0.00005 0.00000 0.05048 0.05057 1.22671 D52 -2.99846 0.00002 0.00000 0.04404 0.04416 -2.95430 D53 0.04651 -0.00010 0.00000 -0.06263 -0.06248 -0.01597 D54 1.82057 -0.00005 0.00000 -0.01889 -0.01921 1.80136 D55 -1.88295 -0.00009 0.00000 -0.04642 -0.04641 -1.92936 D56 -1.79608 -0.00006 0.00000 -0.01079 -0.01025 -1.80632 D57 -0.02202 -0.00002 0.00000 0.03296 0.03303 0.01101 D58 2.55765 -0.00006 0.00000 0.00542 0.00583 2.56347 D59 1.95833 -0.00003 0.00000 -0.05169 -0.05156 1.90677 D60 -2.55080 0.00002 0.00000 -0.00795 -0.00828 -2.55908 D61 0.02886 -0.00002 0.00000 -0.03548 -0.03548 -0.00662 D62 1.87611 -0.00001 0.00000 0.01897 0.01833 1.89444 D63 -2.77652 0.00004 0.00000 -0.01043 -0.01015 -2.78668 D64 -0.11870 0.00003 0.00000 0.02716 0.02726 -0.09144 D65 -1.90950 0.00007 0.00000 0.02448 0.02504 -1.88445 D66 0.07282 0.00001 0.00000 0.02926 0.02913 0.10195 D67 2.77620 -0.00003 0.00000 0.00383 0.00369 2.77988 D68 0.07484 -0.00006 0.00000 -0.09046 -0.09044 -0.01560 D69 2.25948 -0.00005 0.00000 -0.09297 -0.09310 2.16638 D70 -2.00780 -0.00006 0.00000 -0.09624 -0.09618 -2.10398 D71 -2.10152 -0.00009 0.00000 -0.09703 -0.09688 -2.19840 D72 0.08312 -0.00007 0.00000 -0.09953 -0.09955 -0.01643 D73 2.09902 -0.00008 0.00000 -0.10280 -0.10263 1.99640 D74 2.16941 -0.00008 0.00000 -0.09844 -0.09846 2.07095 D75 -1.92913 -0.00007 0.00000 -0.10095 -0.10112 -2.03026 D76 0.08677 -0.00007 0.00000 -0.10422 -0.10420 -0.01744 D77 0.16000 0.00000 0.00000 -0.00875 -0.00889 0.15111 D78 -1.88001 -0.00002 0.00000 -0.01071 -0.01075 -1.89075 D79 2.18304 0.00002 0.00000 -0.00889 -0.00893 2.17411 D80 -0.14301 -0.00001 0.00000 -0.01205 -0.01194 -0.15495 D81 1.90067 0.00000 0.00000 -0.01490 -0.01487 1.88580 D82 -2.16527 -0.00005 0.00000 -0.01296 -0.01293 -2.17821 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.164732 0.001800 NO RMS Displacement 0.042960 0.001200 NO Predicted change in Energy=-1.210650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660018 0.711980 1.445989 2 6 0 -1.026579 1.361265 0.272998 3 6 0 -1.001060 -1.352106 0.276722 4 6 0 -0.646616 -0.695537 1.446722 5 1 0 -0.224542 1.262651 2.274738 6 1 0 -0.199955 -1.236263 2.276112 7 6 0 0.642634 0.704376 -0.927493 8 1 0 0.334164 1.427661 -1.657161 9 6 0 0.636714 -0.697009 -0.932538 10 1 0 0.327639 -1.405157 -1.677147 11 1 0 -0.836063 -2.424445 0.179868 12 1 0 -0.873592 2.434504 0.170497 13 6 0 -2.074431 -0.777893 -0.616386 14 1 0 -1.989414 -1.171929 -1.645863 15 1 0 -3.054768 -1.143777 -0.241622 16 6 0 -2.080423 0.764475 -0.627459 17 1 0 -1.981398 1.143174 -1.661649 18 1 0 -3.069700 1.128500 -0.275194 19 8 0 1.745996 1.160677 -0.177039 20 8 0 1.741877 -1.168485 -0.192201 21 6 0 2.380752 -0.009318 0.407005 22 1 0 2.180821 -0.015011 1.486486 23 1 0 3.436057 -0.009583 0.106892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389908 0.000000 3 C 2.396652 2.713493 0.000000 4 C 1.407581 2.398424 1.387665 0.000000 5 H 1.086142 2.158692 3.381124 2.167546 0.000000 6 H 2.167121 3.382739 2.157024 1.086176 2.499035 7 C 2.707466 2.158461 2.894992 3.042831 3.364216 8 H 3.336186 2.362530 3.640032 3.886386 3.974823 9 C 3.053547 2.907981 2.138636 2.703297 3.855988 10 H 3.900219 3.645554 2.363442 3.348326 4.799947 11 H 3.386918 3.791645 1.089273 2.151728 4.284520 12 H 2.153969 1.088923 3.790243 3.387835 2.494461 13 C 2.910958 2.542636 1.509797 2.510350 3.993058 14 H 3.856936 3.320565 2.169248 3.405017 4.940958 15 H 3.467952 3.263989 2.128332 2.975000 4.486997 16 C 2.513860 1.509161 2.542141 2.913704 3.480693 17 H 3.404319 2.168434 3.308287 3.850257 4.312304 18 H 2.990405 2.128153 3.276780 3.487613 3.822967 19 O 2.936741 2.816015 3.750506 3.436091 3.147162 20 O 3.462501 3.778941 2.788783 2.935072 3.982840 21 C 3.293332 3.675100 3.640976 3.273662 3.448751 22 H 2.932665 3.695146 3.657283 2.908452 2.835407 23 H 4.369401 4.671396 4.638881 4.351310 4.440509 6 7 8 9 10 6 H 0.000000 7 C 3.839156 0.000000 8 H 4.780420 1.072712 0.000000 9 C 3.359500 1.401406 2.265136 0.000000 10 H 3.991884 2.260825 2.832896 1.073053 0.000000 11 H 2.492118 3.633499 4.425249 2.527955 2.416951 12 H 4.285082 2.549091 2.410963 3.647477 4.427159 13 C 3.477112 3.110683 3.427684 2.730715 2.699743 14 H 4.311403 3.311231 3.486691 2.762414 2.328971 15 H 3.807558 4.190092 4.483404 3.782064 3.683711 16 C 3.996228 2.740195 2.707459 3.100297 3.407038 17 H 4.933683 2.759904 2.332977 3.282132 3.438878 18 H 4.509623 3.792993 3.685868 4.183550 4.463944 19 O 3.943348 1.410248 2.062840 2.291786 3.293261 20 O 3.141317 2.292727 3.296625 1.411302 2.064255 21 C 3.414528 2.304626 3.242563 2.304119 3.241501 22 H 2.789813 2.951412 3.920965 2.949757 3.921143 23 H 4.408043 3.063152 3.846985 3.064195 3.846126 11 12 13 14 15 11 H 0.000000 12 H 4.859103 0.000000 13 C 2.208780 3.518621 0.000000 14 H 2.496459 4.189341 1.105583 0.000000 15 H 2.596231 4.210875 1.111477 1.762857 0.000000 16 C 3.517019 2.209563 1.542420 2.189770 2.177073 17 H 4.175031 2.500306 2.189002 2.315171 2.898059 18 H 4.221330 2.593680 2.177454 2.887512 2.272574 19 O 4.432552 2.933540 4.306593 4.642390 5.325600 20 O 2.891652 4.466963 3.859625 4.004457 4.796963 21 C 4.028937 4.076636 4.635374 4.966315 5.590402 22 H 4.076054 4.130544 4.807414 5.342371 5.627776 23 H 4.907942 4.954865 5.610607 5.818843 6.598384 16 17 18 19 20 16 C 0.000000 17 H 1.105789 0.000000 18 H 1.111428 1.762633 0.000000 19 O 3.873156 4.012211 4.816803 0.000000 20 O 4.305318 4.622318 5.332382 2.329215 0.000000 21 C 4.644454 4.963459 5.609585 1.453586 1.452886 22 H 4.820224 5.345673 5.655007 2.082938 2.083546 23 H 5.618718 5.814242 6.615595 2.075195 2.074309 21 22 23 21 C 0.000000 22 H 1.097854 0.000000 23 H 1.097150 1.865188 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610609 -0.726833 1.444342 2 6 0 1.012128 -1.360563 0.274294 3 6 0 0.975235 1.352449 0.309627 4 6 0 0.591340 0.680512 1.461469 5 1 0 0.154700 -1.289088 2.254107 6 1 0 0.119695 1.209515 2.284563 7 6 0 -0.626003 -0.695683 -0.964017 8 1 0 -0.294491 -1.408959 -1.693433 9 6 0 -0.625773 0.705674 -0.952205 10 1 0 -0.299195 1.423899 -1.679489 11 1 0 0.808519 2.425236 0.221024 12 1 0 0.866495 -2.433070 0.154823 13 6 0 2.075245 0.793126 -0.560214 14 1 0 2.017060 1.199181 -1.586883 15 1 0 3.043326 1.158228 -0.154135 16 6 0 2.087953 -0.748964 -0.589486 17 1 0 2.019108 -1.115579 -1.630458 18 1 0 3.068627 -1.113408 -0.214343 19 8 0 -1.747767 -1.165192 -0.249869 20 8 0 -1.752915 1.163983 -0.237169 21 6 0 -2.403273 -0.004739 0.330281 22 1 0 -2.233262 -0.011258 1.414872 23 1 0 -3.449878 -0.004905 0.001106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514639 1.0800102 0.9933372 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 382.0326269356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 -0.022045 -0.000263 -0.007822 Ang= -2.68 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) = -0.614016705549E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000804371 0.002787384 -0.002834304 2 6 0.000574896 -0.001079638 0.003124158 3 6 -0.000711626 -0.000770872 0.000419039 4 6 -0.000028214 -0.001165342 -0.000024413 5 1 -0.000023079 -0.000036534 -0.000124113 6 1 -0.000018550 0.000030871 -0.000036761 7 6 0.000863425 -0.003585680 -0.000557588 8 1 -0.000157584 -0.000198698 0.000107294 9 6 0.000489680 0.003925917 -0.000533156 10 1 -0.000149361 -0.000110421 0.000175490 11 1 0.000051806 -0.000127439 0.000078331 12 1 -0.000095975 -0.000087478 0.000136905 13 6 -0.000128335 0.000136964 0.000036039 14 1 0.000035129 0.000082371 -0.000022218 15 1 0.000020714 -0.000046912 -0.000029222 16 6 0.000042829 0.000088958 -0.000044473 17 1 0.000045513 0.000009516 0.000006483 18 1 0.000003241 -0.000003507 -0.000002521 19 8 -0.000144431 -0.000031753 0.000083316 20 8 0.000112733 0.000130089 0.000033499 21 6 0.000010708 0.000040161 -0.000005132 22 1 0.000025195 -0.000015728 0.000018728 23 1 -0.000014341 0.000027770 -0.000005379 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925917 RMS 0.000936692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110707 RMS 0.000387363 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 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05315 0.00098 0.00304 0.00413 0.00521 Eigenvalues --- 0.01094 0.01268 0.01595 0.01765 0.02114 Eigenvalues --- 0.02306 0.02361 0.02669 0.02986 0.03098 Eigenvalues --- 0.03355 0.03503 0.03832 0.04088 0.04142 Eigenvalues --- 0.04456 0.05358 0.05690 0.05876 0.06426 Eigenvalues --- 0.06688 0.06747 0.07022 0.07032 0.07349 Eigenvalues --- 0.07974 0.08528 0.08940 0.09241 0.10099 Eigenvalues --- 0.10186 0.10341 0.12281 0.14635 0.19265 Eigenvalues --- 0.23569 0.24390 0.24410 0.25221 0.25276 Eigenvalues --- 0.25286 0.25953 0.26179 0.26431 0.26662 Eigenvalues --- 0.26901 0.27498 0.28517 0.31303 0.31914 Eigenvalues --- 0.32274 0.33332 0.33557 0.35430 0.37528 Eigenvalues --- 0.43416 0.46913 0.60945 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D58 1 -0.59850 -0.49655 0.18722 -0.15382 -0.14902 D54 R13 D63 D34 D33 1 0.14463 0.13540 0.12613 -0.12607 -0.12400 RFO step: Lambda0=5.937153922D-05 Lambda=-8.76914290D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00894514 RMS(Int)= 0.00003826 Iteration 2 RMS(Cart)= 0.00004841 RMS(Int)= 0.00001295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 -0.00311 0.00000 -0.00479 -0.00478 2.62177 R2 2.65994 0.00128 0.00000 0.00062 0.00062 2.66056 R3 2.05251 -0.00012 0.00000 -0.00004 -0.00004 2.05247 R4 4.07890 0.00074 0.00000 -0.01529 -0.01530 4.06360 R5 2.05777 -0.00011 0.00000 0.00037 0.00037 2.05813 R6 2.85190 0.00000 0.00000 0.00157 0.00156 2.85346 R7 2.62231 -0.00029 0.00000 0.00326 0.00326 2.62556 R8 4.04144 0.00083 0.00000 -0.01223 -0.01222 4.02921 R9 2.05843 0.00013 0.00000 0.00049 0.00049 2.05892 R10 2.85310 -0.00007 0.00000 0.00147 0.00148 2.85459 R11 2.05257 -0.00005 0.00000 -0.00062 -0.00062 2.05195 R12 2.02713 -0.00016 0.00000 0.00056 0.00056 2.02770 R13 2.64827 -0.00275 0.00000 -0.00447 -0.00447 2.64380 R14 2.66498 0.00006 0.00000 0.00093 0.00093 2.66591 R15 2.02778 -0.00001 0.00000 0.00141 0.00141 2.02919 R16 2.66697 0.00026 0.00000 0.00213 0.00213 2.66911 R17 2.08925 -0.00001 0.00000 0.00019 0.00019 2.08944 R18 2.10039 -0.00001 0.00000 -0.00051 -0.00051 2.09988 R19 2.91475 -0.00016 0.00000 0.00016 0.00016 2.91491 R20 2.08964 0.00000 0.00000 -0.00013 -0.00013 2.08951 R21 2.10030 0.00000 0.00000 -0.00023 -0.00023 2.10006 R22 2.74688 -0.00043 0.00000 -0.00018 -0.00019 2.74669 R23 2.74556 -0.00033 0.00000 -0.00040 -0.00040 2.74515 R24 2.07464 0.00001 0.00000 0.00003 0.00003 2.07468 R25 2.07331 -0.00001 0.00000 0.00001 0.00001 2.07332 A1 2.06017 0.00029 0.00000 0.00079 0.00078 2.06095 A2 2.10929 -0.00017 0.00000 0.00063 0.00063 2.10992 A3 2.09758 -0.00011 0.00000 -0.00108 -0.00108 2.09650 A4 1.69437 0.00001 0.00000 0.00414 0.00413 1.69850 A5 2.09763 -0.00012 0.00000 -0.00022 -0.00025 2.09738 A6 2.09783 0.00026 0.00000 -0.00203 -0.00204 2.09579 A7 1.71019 0.00016 0.00000 0.00413 0.00415 1.71434 A8 1.65873 -0.00015 0.00000 0.00054 0.00053 1.65926 A9 2.01716 -0.00015 0.00000 -0.00129 -0.00129 2.01587 A10 1.70743 -0.00034 0.00000 -0.00165 -0.00165 1.70577 A11 2.09679 0.00013 0.00000 -0.00163 -0.00163 2.09516 A12 2.09485 -0.00013 0.00000 -0.00185 -0.00185 2.09300 A13 1.70649 0.00021 0.00000 0.00733 0.00734 1.71383 A14 1.66439 0.00003 0.00000 0.00061 0.00059 1.66499 A15 2.01474 0.00004 0.00000 0.00096 0.00094 2.01568 A16 2.06037 -0.00033 0.00000 -0.00065 -0.00067 2.05971 A17 2.09684 0.00014 0.00000 0.00067 0.00068 2.09752 A18 2.10983 0.00017 0.00000 -0.00011 -0.00010 2.10973 A19 1.52152 -0.00006 0.00000 0.00651 0.00656 1.52807 A20 1.87870 0.00024 0.00000 0.00145 0.00142 1.88012 A21 1.78300 -0.00041 0.00000 -0.00434 -0.00434 1.77866 A22 2.30579 -0.00016 0.00000 -0.00465 -0.00467 2.30112 A23 1.94850 -0.00012 0.00000 0.00049 0.00048 1.94898 A24 1.90580 0.00034 0.00000 0.00158 0.00159 1.90740 A25 1.88337 0.00024 0.00000 0.00212 0.00207 1.88544 A26 1.54043 -0.00026 0.00000 -0.00170 -0.00169 1.53874 A27 1.77291 -0.00009 0.00000 0.00701 0.00705 1.77996 A28 2.29647 0.00006 0.00000 0.00021 0.00021 2.29668 A29 1.90590 0.00009 0.00000 -0.00072 -0.00074 1.90516 A30 1.94884 -0.00010 0.00000 -0.00315 -0.00315 1.94568 A31 1.93971 0.00006 0.00000 -0.00070 -0.00069 1.93902 A32 1.87801 0.00008 0.00000 0.00073 0.00073 1.87874 A33 1.96852 -0.00021 0.00000 0.00015 0.00014 1.96866 A34 1.83845 -0.00003 0.00000 0.00017 0.00017 1.83862 A35 1.92838 -0.00001 0.00000 -0.00160 -0.00160 1.92677 A36 1.90516 0.00012 0.00000 0.00136 0.00137 1.90654 A37 1.96973 0.00012 0.00000 -0.00048 -0.00052 1.96921 A38 1.93914 -0.00003 0.00000 -0.00054 -0.00053 1.93861 A39 1.87855 -0.00006 0.00000 0.00028 0.00029 1.87884 A40 1.92711 -0.00011 0.00000 0.00000 0.00000 1.92711 A41 1.90572 0.00005 0.00000 0.00032 0.00034 1.90606 A42 1.83793 0.00003 0.00000 0.00053 0.00053 1.83845 A43 1.87029 0.00005 0.00000 -0.00072 -0.00072 1.86956 A44 1.86937 0.00009 0.00000 0.00036 0.00037 1.86974 A45 1.85923 -0.00058 0.00000 -0.00053 -0.00053 1.85870 A46 1.89623 0.00017 0.00000 0.00055 0.00054 1.89678 A47 1.88632 0.00009 0.00000 -0.00030 -0.00029 1.88603 A48 1.89790 0.00013 0.00000 0.00018 0.00017 1.89808 A49 1.88594 0.00015 0.00000 0.00025 0.00026 1.88619 A50 2.03099 -0.00002 0.00000 -0.00020 -0.00020 2.03079 D1 -1.13552 0.00011 0.00000 0.00074 0.00077 -1.13475 D2 -2.94274 -0.00006 0.00000 -0.00670 -0.00670 -2.94943 D3 0.61085 0.00000 0.00000 0.00345 0.00345 0.61430 D4 1.81429 0.00010 0.00000 0.00260 0.00262 1.81691 D5 0.00707 -0.00007 0.00000 -0.00485 -0.00485 0.00223 D6 -2.72252 -0.00002 0.00000 0.00531 0.00530 -2.71723 D7 -0.00080 0.00005 0.00000 0.00519 0.00519 0.00439 D8 2.95044 -0.00006 0.00000 0.00464 0.00464 2.95507 D9 -2.95195 0.00008 0.00000 0.00315 0.00316 -2.94879 D10 -0.00071 -0.00003 0.00000 0.00261 0.00261 0.00190 D11 -2.93919 0.00002 0.00000 -0.01536 -0.01534 -2.95453 D12 1.01330 0.00016 0.00000 -0.01325 -0.01325 1.00005 D13 -0.99252 -0.00013 0.00000 -0.01362 -0.01362 -1.00614 D14 -0.81091 -0.00006 0.00000 -0.01361 -0.01360 -0.82451 D15 3.14158 0.00008 0.00000 -0.01151 -0.01150 3.13008 D16 1.13576 -0.00021 0.00000 -0.01188 -0.01187 1.12389 D17 1.22663 -0.00022 0.00000 -0.01413 -0.01410 1.21253 D18 -1.10406 -0.00008 0.00000 -0.01202 -0.01201 -1.11607 D19 -3.10989 -0.00037 0.00000 -0.01239 -0.01238 -3.12226 D20 -0.57217 -0.00013 0.00000 -0.01269 -0.01269 -0.58486 D21 -2.74760 -0.00006 0.00000 -0.01190 -0.01189 -2.75948 D22 1.53182 -0.00004 0.00000 -0.01240 -0.01240 1.51942 D23 1.19435 -0.00016 0.00000 -0.00791 -0.00793 1.18641 D24 -0.98108 -0.00008 0.00000 -0.00712 -0.00713 -0.98821 D25 -2.98485 -0.00006 0.00000 -0.00762 -0.00764 -2.99249 D26 2.96326 -0.00008 0.00000 -0.00324 -0.00325 2.96002 D27 0.78784 0.00000 0.00000 -0.00244 -0.00244 0.78540 D28 -1.21593 0.00002 0.00000 -0.00295 -0.00295 -1.21889 D29 1.14220 -0.00023 0.00000 -0.00489 -0.00490 1.13730 D30 -1.80756 -0.00011 0.00000 -0.00442 -0.00443 -1.81199 D31 2.95301 -0.00016 0.00000 0.00234 0.00234 2.95534 D32 0.00325 -0.00004 0.00000 0.00280 0.00280 0.00605 D33 -0.61815 -0.00003 0.00000 -0.00413 -0.00412 -0.62228 D34 2.71528 0.00009 0.00000 -0.00366 -0.00366 2.71162 D35 -0.98759 0.00013 0.00000 -0.01081 -0.01080 -0.99839 D36 2.96615 0.00011 0.00000 -0.01088 -0.01087 2.95528 D37 1.01557 0.00028 0.00000 -0.00766 -0.00764 1.00793 D38 -3.11730 0.00002 0.00000 -0.01052 -0.01052 -3.12782 D39 0.83644 0.00001 0.00000 -0.01060 -0.01060 0.82585 D40 -1.11414 0.00017 0.00000 -0.00737 -0.00736 -1.12150 D41 1.13033 -0.00006 0.00000 -0.01289 -0.01290 1.11743 D42 -1.19911 -0.00008 0.00000 -0.01297 -0.01297 -1.21209 D43 3.13349 0.00009 0.00000 -0.00974 -0.00974 3.12375 D44 2.77418 -0.00025 0.00000 -0.00830 -0.00831 2.76587 D45 -1.50463 -0.00020 0.00000 -0.00805 -0.00805 -1.51267 D46 0.59755 -0.00012 0.00000 -0.00576 -0.00575 0.59180 D47 0.98949 0.00016 0.00000 -0.00632 -0.00632 0.98317 D48 2.99387 0.00021 0.00000 -0.00607 -0.00606 2.98781 D49 -1.18714 0.00029 0.00000 -0.00378 -0.00376 -1.19090 D50 -0.77767 -0.00009 0.00000 -0.01505 -0.01505 -0.79272 D51 1.22671 -0.00005 0.00000 -0.01480 -0.01480 1.21192 D52 -2.95430 0.00003 0.00000 -0.01251 -0.01250 -2.96680 D53 -0.01597 0.00019 0.00000 0.01520 0.01523 -0.00074 D54 1.80136 0.00008 0.00000 0.01497 0.01497 1.81633 D55 -1.92936 0.00014 0.00000 0.00639 0.00641 -1.92296 D56 -1.80632 0.00012 0.00000 0.00679 0.00682 -1.79950 D57 0.01101 0.00000 0.00000 0.00655 0.00656 0.01757 D58 2.56347 0.00007 0.00000 -0.00202 -0.00200 2.56147 D59 1.90677 -0.00001 0.00000 0.01162 0.01164 1.91841 D60 -2.55908 -0.00012 0.00000 0.01139 0.01138 -2.54770 D61 -0.00662 -0.00005 0.00000 0.00281 0.00282 -0.00380 D62 1.89444 0.00021 0.00000 -0.00219 -0.00223 1.89222 D63 -2.78668 -0.00005 0.00000 0.00332 0.00334 -2.78334 D64 -0.09144 0.00000 0.00000 -0.00238 -0.00238 -0.09382 D65 -1.88445 -0.00017 0.00000 -0.00746 -0.00743 -1.89189 D66 0.10195 0.00009 0.00000 -0.00204 -0.00205 0.09991 D67 2.77988 0.00018 0.00000 -0.00774 -0.00772 2.77217 D68 -0.01560 -0.00005 0.00000 0.01212 0.01212 -0.00348 D69 2.16638 -0.00009 0.00000 0.01104 0.01103 2.17741 D70 -2.10398 -0.00009 0.00000 0.01186 0.01186 -2.09213 D71 -2.19840 0.00003 0.00000 0.01416 0.01416 -2.18424 D72 -0.01643 0.00000 0.00000 0.01308 0.01308 -0.00335 D73 1.99640 0.00000 0.00000 0.01390 0.01391 2.01030 D74 2.07095 0.00000 0.00000 0.01406 0.01407 2.08501 D75 -2.03026 -0.00003 0.00000 0.01298 0.01298 -2.01728 D76 -0.01744 -0.00003 0.00000 0.01380 0.01381 -0.00363 D77 0.15111 -0.00001 0.00000 0.00099 0.00098 0.15209 D78 -1.89075 0.00006 0.00000 0.00078 0.00078 -1.88997 D79 2.17411 -0.00009 0.00000 0.00087 0.00087 2.17498 D80 -0.15495 -0.00002 0.00000 0.00059 0.00060 -0.15435 D81 1.88580 -0.00007 0.00000 0.00104 0.00105 1.88684 D82 -2.17821 0.00010 0.00000 0.00108 0.00108 -2.17713 Item Value Threshold Converged? Maximum Force 0.003111 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.036902 0.001800 NO RMS Displacement 0.008947 0.001200 NO Predicted change in Energy=-1.440850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655869 0.707947 1.444684 2 6 0 -1.017565 1.358448 0.273854 3 6 0 -1.003898 -1.355107 0.273041 4 6 0 -0.651055 -0.699953 1.446358 5 1 0 -0.218516 1.255475 2.274498 6 1 0 -0.211918 -1.243322 2.277606 7 6 0 0.637237 0.696836 -0.929463 8 1 0 0.325950 1.410343 -1.667948 9 6 0 0.635149 -0.702192 -0.924190 10 1 0 0.333297 -1.417333 -1.666152 11 1 0 -0.846452 -2.429135 0.179466 12 1 0 -0.863388 2.431967 0.174051 13 6 0 -2.073561 -0.774494 -0.621704 14 1 0 -1.981766 -1.160391 -1.653785 15 1 0 -3.055672 -1.143865 -0.255915 16 6 0 -2.079178 0.767997 -0.623033 17 1 0 -1.986744 1.153150 -1.655373 18 1 0 -3.065527 1.130358 -0.261354 19 8 0 1.742155 1.163930 -0.187055 20 8 0 1.743690 -1.164570 -0.181018 21 6 0 2.381345 0.001123 0.406193 22 1 0 2.184540 0.004517 1.486275 23 1 0 3.435844 0.001021 0.103241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387378 0.000000 3 C 2.397929 2.713590 0.000000 4 C 1.407909 2.397105 1.389388 0.000000 5 H 1.086120 2.156771 3.381981 2.167165 0.000000 6 H 2.167557 3.381317 2.158242 1.085847 2.498808 7 C 2.703483 2.150366 2.889604 3.042243 3.362998 8 H 3.338534 2.361847 3.630930 3.886746 3.982877 9 C 3.044140 2.900520 2.132167 2.697003 3.846142 10 H 3.895198 3.646014 2.356361 3.342350 4.793446 11 H 3.387975 3.792621 1.089533 2.152502 4.284835 12 H 2.151701 1.089116 3.790973 3.387149 2.492362 13 C 2.911604 2.542950 1.510582 2.511167 3.993739 14 H 3.853465 3.315121 2.169516 3.404950 4.937293 15 H 3.475672 3.270491 2.129365 2.979426 4.495473 16 C 2.510949 1.509988 2.542980 2.911494 3.477842 17 H 3.402909 2.168727 3.313023 3.852116 4.310567 18 H 2.982524 2.128996 3.273137 3.477930 3.814666 19 O 2.936156 2.804697 3.754736 3.445222 3.148310 20 O 3.450668 3.767898 2.791365 2.932409 3.966916 21 C 3.286751 3.662298 3.649241 3.281600 3.438493 22 H 2.926511 3.681925 3.672417 2.922065 2.821501 23 H 4.363638 4.658816 4.645345 4.358678 4.431970 6 7 8 9 10 6 H 0.000000 7 C 3.843250 0.000000 8 H 4.785253 1.073011 0.000000 9 C 3.355867 1.399040 2.260882 0.000000 10 H 3.985068 2.259381 2.827687 1.073801 0.000000 11 H 2.492183 3.633559 4.419169 2.528939 2.412853 12 H 4.284520 2.545644 2.418926 3.643447 4.431199 13 C 3.477285 3.099670 3.409662 2.726506 2.701311 14 H 4.312201 3.291370 3.454624 2.755087 2.329312 15 H 3.809929 4.180841 4.466899 3.776749 3.680852 16 C 3.993216 2.734571 2.699833 3.101569 3.418158 17 H 4.935729 2.760516 2.326985 3.294124 3.462672 18 H 4.497084 3.787450 3.682257 4.182416 4.473947 19 O 3.960785 1.410740 2.063831 2.291559 3.291736 20 O 3.142521 2.291122 3.294105 1.412431 2.063667 21 C 3.431595 2.304323 3.242316 2.305162 3.240545 22 H 2.815372 2.951142 3.921713 2.951337 3.922570 23 H 4.425204 3.063141 3.846393 3.064966 3.842952 11 12 13 14 15 11 H 0.000000 12 H 4.861135 0.000000 13 C 2.210318 3.518400 0.000000 14 H 2.501891 4.182917 1.105682 0.000000 15 H 2.592707 4.216344 1.111206 1.762835 0.000000 16 C 3.519272 2.209590 1.542502 2.188748 2.177966 17 H 4.183261 2.498819 2.189024 2.313547 2.894369 18 H 4.217654 2.594837 2.177685 2.891527 2.274251 19 O 4.443573 2.920132 4.301871 4.628320 5.324453 20 O 2.904808 4.456233 3.862352 4.006006 4.799991 21 C 4.046755 4.060934 4.637277 4.962798 5.595582 22 H 4.100892 4.111486 4.814753 5.345567 5.640375 23 H 4.924381 4.939425 5.610750 5.812617 6.601480 16 17 18 19 20 16 C 0.000000 17 H 1.105719 0.000000 18 H 1.111306 1.762834 0.000000 19 O 3.866449 4.007588 4.808373 0.000000 20 O 4.306334 4.632677 5.329326 2.328508 0.000000 21 C 4.641516 4.965624 5.602607 1.453488 1.452673 22 H 4.817818 5.346861 5.646674 2.083261 2.083501 23 H 5.615265 5.815891 6.608794 2.074901 2.074317 21 22 23 21 C 0.000000 22 H 1.097871 0.000000 23 H 1.097155 1.865090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603487 -0.713265 1.448804 2 6 0 0.999068 -1.358369 0.285974 3 6 0 0.981650 1.355146 0.296098 4 6 0 0.596666 0.694608 1.456217 5 1 0 0.143596 -1.264839 2.263618 6 1 0 0.133431 1.233912 2.276966 7 6 0 -0.621948 -0.693806 -0.960916 8 1 0 -0.288898 -1.403799 -1.693268 9 6 0 -0.621959 0.705190 -0.949748 10 1 0 -0.300233 1.423833 -1.679881 11 1 0 0.825418 2.429357 0.202589 12 1 0 0.849273 -2.431654 0.177370 13 6 0 2.077006 0.779670 -0.570435 14 1 0 2.013910 1.169791 -1.603081 15 1 0 3.047860 1.148749 -0.175463 16 6 0 2.084808 -0.762794 -0.578041 17 1 0 2.022154 -1.143714 -1.614182 18 1 0 3.061034 -1.125417 -0.190112 19 8 0 -1.746775 -1.165429 -0.252027 20 8 0 -1.751724 1.163020 -0.236318 21 6 0 -2.404112 -0.005946 0.327744 22 1 0 -2.237938 -0.013637 1.412939 23 1 0 -3.449618 -0.005913 -0.004923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534700 1.0815503 0.9943544 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 382.1484352604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003472 0.000291 0.001199 Ang= 0.42 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) = -0.615088229756E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.000112900 -0.000438634 0.000564363 2 6 -0.000066832 0.000200959 -0.000697984 3 6 0.000044336 0.000246850 0.000297072 4 6 -0.000067078 -0.000074461 -0.000339566 5 1 0.000003388 0.000001146 0.000029222 6 1 -0.000000116 -0.000011528 0.000009212 7 6 -0.000216813 0.000602887 0.000069380 8 1 0.000064093 0.000033330 0.000014122 9 6 0.000007888 -0.000670236 0.000022783 10 1 0.000036929 0.000051100 0.000059203 11 1 0.000040186 0.000095665 -0.000051387 12 1 0.000050357 -0.000019260 -0.000034293 13 6 0.000096497 -0.000051374 0.000039134 14 1 -0.000004991 -0.000030180 0.000009873 15 1 -0.000008178 0.000023080 0.000014810 16 6 -0.000013998 0.000037829 0.000042281 17 1 -0.000004523 -0.000001387 -0.000004415 18 1 0.000001807 0.000001692 0.000003199 19 8 -0.000010814 -0.000051277 0.000010440 20 8 -0.000057007 0.000003837 -0.000047520 21 6 -0.000004548 0.000053550 -0.000001726 22 1 0.000002349 -0.000009272 -0.000007781 23 1 -0.000005834 0.000005686 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697984 RMS 0.000180941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586308 RMS 0.000075106 Search for a saddle point. Step number 15 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 9 10 11 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05660 0.00072 0.00284 0.00472 0.00503 Eigenvalues --- 0.01094 0.01272 0.01601 0.01765 0.02107 Eigenvalues --- 0.02307 0.02361 0.02676 0.02986 0.03099 Eigenvalues --- 0.03356 0.03504 0.03859 0.04101 0.04147 Eigenvalues --- 0.04465 0.05362 0.05691 0.05881 0.06436 Eigenvalues --- 0.06713 0.06767 0.07023 0.07033 0.07350 Eigenvalues --- 0.07992 0.08526 0.08940 0.09243 0.10100 Eigenvalues --- 0.10196 0.10345 0.12285 0.14638 0.19380 Eigenvalues --- 0.23570 0.24396 0.24410 0.25221 0.25276 Eigenvalues --- 0.25286 0.25954 0.26180 0.26435 0.26674 Eigenvalues --- 0.26906 0.27503 0.28518 0.31314 0.31916 Eigenvalues --- 0.32275 0.33333 0.33738 0.35431 0.37812 Eigenvalues --- 0.43497 0.46971 0.60969 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.59179 -0.50040 0.19182 -0.15761 0.15336 R13 D58 D34 D33 D63 1 0.14089 -0.14039 -0.12812 -0.12290 0.12087 RFO step: Lambda0=1.073909659D-06 Lambda=-8.83501716D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610709 RMS(Int)= 0.00002046 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62177 0.00059 0.00000 0.00282 0.00283 2.62459 R2 2.66056 -0.00014 0.00000 0.00012 0.00014 2.66070 R3 2.05247 0.00002 0.00000 -0.00030 -0.00030 2.05217 R4 4.06360 -0.00020 0.00000 -0.02211 -0.02211 4.04149 R5 2.05813 -0.00001 0.00000 0.00014 0.00014 2.05827 R6 2.85346 -0.00006 0.00000 0.00008 0.00008 2.85355 R7 2.62556 -0.00032 0.00000 -0.00311 -0.00310 2.62246 R8 4.02921 -0.00008 0.00000 0.02444 0.02444 4.05365 R9 2.05892 -0.00008 0.00000 -0.00087 -0.00087 2.05805 R10 2.85459 -0.00005 0.00000 -0.00115 -0.00116 2.85343 R11 2.05195 0.00001 0.00000 0.00046 0.00046 2.05241 R12 2.02770 -0.00001 0.00000 0.00036 0.00036 2.02806 R13 2.64380 0.00043 0.00000 0.00084 0.00084 2.64464 R14 2.66591 -0.00005 0.00000 0.00185 0.00185 2.66776 R15 2.02919 -0.00009 0.00000 -0.00153 -0.00153 2.02766 R16 2.66911 -0.00009 0.00000 -0.00247 -0.00247 2.66663 R17 2.08944 0.00000 0.00000 0.00007 0.00007 2.08950 R18 2.09988 0.00000 0.00000 0.00017 0.00017 2.10005 R19 2.91491 0.00005 0.00000 0.00021 0.00021 2.91511 R20 2.08951 0.00000 0.00000 -0.00009 -0.00009 2.08942 R21 2.10006 0.00000 0.00000 -0.00005 -0.00005 2.10001 R22 2.74669 0.00001 0.00000 -0.00123 -0.00123 2.74546 R23 2.74515 0.00007 0.00000 0.00103 0.00102 2.74618 R24 2.07468 -0.00001 0.00000 -0.00005 -0.00005 2.07463 R25 2.07332 -0.00001 0.00000 -0.00001 -0.00001 2.07331 A1 2.06095 -0.00009 0.00000 -0.00090 -0.00090 2.06006 A2 2.10992 0.00006 0.00000 -0.00002 -0.00002 2.10990 A3 2.09650 0.00003 0.00000 0.00071 0.00071 2.09721 A4 1.69850 -0.00001 0.00000 0.00622 0.00622 1.70473 A5 2.09738 0.00004 0.00000 -0.00143 -0.00143 2.09595 A6 2.09579 -0.00008 0.00000 -0.00251 -0.00254 2.09325 A7 1.71434 -0.00006 0.00000 -0.00298 -0.00298 1.71136 A8 1.65926 0.00006 0.00000 0.00406 0.00407 1.66333 A9 2.01587 0.00004 0.00000 0.00091 0.00091 2.01678 A10 1.70577 0.00007 0.00000 -0.00564 -0.00564 1.70013 A11 2.09516 -0.00004 0.00000 0.00215 0.00213 2.09729 A12 2.09300 0.00005 0.00000 0.00245 0.00242 2.09542 A13 1.71383 -0.00005 0.00000 -0.00160 -0.00159 1.71224 A14 1.66499 -0.00002 0.00000 -0.00329 -0.00328 1.66171 A15 2.01568 0.00000 0.00000 -0.00014 -0.00016 2.01551 A16 2.05971 0.00010 0.00000 0.00065 0.00065 2.06036 A17 2.09752 -0.00004 0.00000 -0.00070 -0.00070 2.09681 A18 2.10973 -0.00005 0.00000 0.00036 0.00036 2.11009 A19 1.52807 0.00000 0.00000 0.00687 0.00688 1.53495 A20 1.88012 -0.00004 0.00000 0.00376 0.00374 1.88386 A21 1.77866 0.00006 0.00000 -0.00152 -0.00150 1.77715 A22 2.30112 0.00005 0.00000 -0.00201 -0.00204 2.29908 A23 1.94898 0.00001 0.00000 -0.00193 -0.00195 1.94704 A24 1.90740 -0.00006 0.00000 -0.00148 -0.00149 1.90591 A25 1.88544 -0.00004 0.00000 -0.00428 -0.00430 1.88114 A26 1.53874 0.00005 0.00000 -0.00724 -0.00721 1.53153 A27 1.77996 0.00001 0.00000 0.00025 0.00026 1.78021 A28 2.29668 0.00000 0.00000 0.00410 0.00406 2.30074 A29 1.90516 -0.00001 0.00000 0.00121 0.00119 1.90636 A30 1.94568 0.00001 0.00000 0.00141 0.00138 1.94707 A31 1.93902 -0.00002 0.00000 -0.00040 -0.00039 1.93862 A32 1.87874 -0.00003 0.00000 0.00006 0.00006 1.87880 A33 1.96866 0.00006 0.00000 0.00064 0.00063 1.96929 A34 1.83862 0.00001 0.00000 -0.00004 -0.00004 1.83858 A35 1.92677 -0.00001 0.00000 0.00044 0.00044 1.92721 A36 1.90654 -0.00002 0.00000 -0.00077 -0.00077 1.90576 A37 1.96921 -0.00006 0.00000 -0.00077 -0.00078 1.96843 A38 1.93861 0.00000 0.00000 0.00069 0.00069 1.93930 A39 1.87884 0.00003 0.00000 -0.00017 -0.00017 1.87868 A40 1.92711 0.00004 0.00000 -0.00008 -0.00008 1.92703 A41 1.90606 0.00000 0.00000 0.00013 0.00014 1.90619 A42 1.83845 -0.00001 0.00000 0.00026 0.00026 1.83872 A43 1.86956 0.00001 0.00000 0.00017 0.00017 1.86973 A44 1.86974 -0.00001 0.00000 0.00030 0.00029 1.87003 A45 1.85870 0.00008 0.00000 0.00004 0.00003 1.85873 A46 1.89678 -0.00001 0.00000 0.00117 0.00117 1.89795 A47 1.88603 -0.00002 0.00000 -0.00005 -0.00005 1.88598 A48 1.89808 -0.00003 0.00000 -0.00119 -0.00119 1.89689 A49 1.88619 -0.00001 0.00000 0.00008 0.00008 1.88627 A50 2.03079 0.00000 0.00000 -0.00004 -0.00004 2.03075 D1 -1.13475 -0.00002 0.00000 -0.00167 -0.00167 -1.13642 D2 -2.94943 0.00004 0.00000 -0.00165 -0.00165 -2.95108 D3 0.61430 0.00002 0.00000 0.00634 0.00633 0.62063 D4 1.81691 -0.00003 0.00000 -0.00283 -0.00283 1.81408 D5 0.00223 0.00002 0.00000 -0.00282 -0.00281 -0.00059 D6 -2.71723 0.00001 0.00000 0.00517 0.00517 -2.71206 D7 0.00439 -0.00003 0.00000 -0.00447 -0.00447 -0.00009 D8 2.95507 -0.00001 0.00000 -0.00262 -0.00262 2.95245 D9 -2.94879 -0.00002 0.00000 -0.00324 -0.00324 -2.95202 D10 0.00190 0.00000 0.00000 -0.00138 -0.00138 0.00052 D11 -2.95453 -0.00002 0.00000 -0.00602 -0.00601 -2.96054 D12 1.00005 -0.00006 0.00000 -0.00752 -0.00753 0.99252 D13 -1.00614 -0.00001 0.00000 -0.00661 -0.00661 -1.01275 D14 -0.82451 0.00002 0.00000 -0.00667 -0.00666 -0.83116 D15 3.13008 -0.00003 0.00000 -0.00817 -0.00818 3.12189 D16 1.12389 0.00002 0.00000 -0.00726 -0.00726 1.11663 D17 1.21253 0.00006 0.00000 -0.00541 -0.00541 1.20712 D18 -1.11607 0.00001 0.00000 -0.00691 -0.00693 -1.12301 D19 -3.12226 0.00006 0.00000 -0.00600 -0.00601 -3.12827 D20 -0.58486 0.00003 0.00000 -0.00941 -0.00940 -0.59426 D21 -2.75948 0.00002 0.00000 -0.00925 -0.00924 -2.76872 D22 1.51942 0.00001 0.00000 -0.00983 -0.00982 1.50960 D23 1.18641 0.00004 0.00000 -0.00015 -0.00016 1.18625 D24 -0.98821 0.00003 0.00000 0.00001 0.00000 -0.98821 D25 -2.99249 0.00002 0.00000 -0.00057 -0.00058 -2.99307 D26 2.96002 0.00001 0.00000 -0.00128 -0.00127 2.95875 D27 0.78540 0.00000 0.00000 -0.00112 -0.00111 0.78428 D28 -1.21889 -0.00001 0.00000 -0.00170 -0.00169 -1.22058 D29 1.13730 0.00003 0.00000 -0.00132 -0.00132 1.13598 D30 -1.81199 0.00001 0.00000 -0.00307 -0.00307 -1.81506 D31 2.95534 0.00001 0.00000 -0.00616 -0.00618 2.94917 D32 0.00605 -0.00001 0.00000 -0.00791 -0.00792 -0.00187 D33 -0.62228 0.00000 0.00000 0.00541 0.00541 -0.61686 D34 2.71162 -0.00002 0.00000 0.00366 0.00366 2.71528 D35 -0.99839 -0.00005 0.00000 -0.00772 -0.00770 -1.00609 D36 2.95528 -0.00005 0.00000 -0.00800 -0.00802 2.94726 D37 1.00793 -0.00007 0.00000 -0.00790 -0.00790 1.00003 D38 -3.12782 -0.00001 0.00000 -0.00812 -0.00810 -3.13592 D39 0.82585 -0.00001 0.00000 -0.00840 -0.00842 0.81743 D40 -1.12150 -0.00003 0.00000 -0.00830 -0.00830 -1.12980 D41 1.11743 0.00001 0.00000 -0.00700 -0.00698 1.11046 D42 -1.21209 0.00000 0.00000 -0.00728 -0.00729 -1.21938 D43 3.12375 -0.00002 0.00000 -0.00718 -0.00718 3.11658 D44 2.76587 0.00006 0.00000 -0.00773 -0.00774 2.75813 D45 -1.51267 0.00005 0.00000 -0.00795 -0.00796 -1.52063 D46 0.59180 0.00004 0.00000 -0.00849 -0.00849 0.58331 D47 0.98317 -0.00002 0.00000 0.00036 0.00036 0.98354 D48 2.98781 -0.00003 0.00000 0.00014 0.00014 2.98796 D49 -1.19090 -0.00004 0.00000 -0.00040 -0.00039 -1.19129 D50 -0.79272 0.00005 0.00000 0.00385 0.00384 -0.78888 D51 1.21192 0.00003 0.00000 0.00363 0.00363 1.21554 D52 -2.96680 0.00003 0.00000 0.00310 0.00309 -2.96371 D53 -0.00074 -0.00005 0.00000 0.00829 0.00829 0.00755 D54 1.81633 -0.00003 0.00000 -0.00418 -0.00420 1.81213 D55 -1.92296 -0.00004 0.00000 0.00953 0.00953 -1.91343 D56 -1.79950 -0.00003 0.00000 -0.00430 -0.00429 -1.80379 D57 0.01757 -0.00001 0.00000 -0.01677 -0.01678 0.00079 D58 2.56147 -0.00002 0.00000 -0.00306 -0.00305 2.55842 D59 1.91841 -0.00002 0.00000 0.00768 0.00767 1.92609 D60 -2.54770 0.00000 0.00000 -0.00479 -0.00482 -2.55252 D61 -0.00380 -0.00001 0.00000 0.00892 0.00891 0.00511 D62 1.89222 -0.00002 0.00000 -0.00349 -0.00350 1.88872 D63 -2.78334 0.00000 0.00000 0.00302 0.00302 -2.78032 D64 -0.09382 0.00002 0.00000 -0.00644 -0.00643 -0.10025 D65 -1.89189 0.00004 0.00000 -0.00353 -0.00352 -1.89540 D66 0.09991 0.00000 0.00000 -0.00778 -0.00778 0.09212 D67 2.77217 -0.00002 0.00000 0.00400 0.00398 2.77615 D68 -0.00348 0.00003 0.00000 0.01052 0.01052 0.00704 D69 2.17741 0.00002 0.00000 0.01079 0.01079 2.18820 D70 -2.09213 0.00003 0.00000 0.01113 0.01114 -2.08099 D71 -2.18424 0.00001 0.00000 0.01023 0.01023 -2.17401 D72 -0.00335 0.00000 0.00000 0.01050 0.01050 0.00715 D73 2.01030 0.00001 0.00000 0.01085 0.01085 2.02115 D74 2.08501 0.00002 0.00000 0.01048 0.01048 2.09549 D75 -2.01728 0.00001 0.00000 0.01074 0.01074 -2.00654 D76 -0.00363 0.00001 0.00000 0.01109 0.01109 0.00746 D77 0.15209 -0.00001 0.00000 0.00157 0.00157 0.15366 D78 -1.88997 -0.00001 0.00000 0.00235 0.00236 -1.88762 D79 2.17498 0.00001 0.00000 0.00166 0.00166 2.17663 D80 -0.15435 0.00000 0.00000 0.00370 0.00370 -0.15065 D81 1.88684 0.00002 0.00000 0.00449 0.00449 1.89133 D82 -2.17713 -0.00001 0.00000 0.00370 0.00370 -2.17343 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.025133 0.001800 NO RMS Displacement 0.006108 0.001200 NO Predicted change in Energy=-3.901200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652607 0.702372 1.444381 2 6 0 -1.008807 1.353980 0.270712 3 6 0 -1.012942 -1.359302 0.275819 4 6 0 -0.654879 -0.705607 1.446423 5 1 0 -0.213685 1.248493 2.274085 6 1 0 -0.217998 -1.250427 2.278227 7 6 0 0.633740 0.696455 -0.930780 8 1 0 0.324009 1.405961 -1.674036 9 6 0 0.639579 -0.702999 -0.924137 10 1 0 0.336914 -1.423269 -1.659605 11 1 0 -0.856530 -2.432689 0.178603 12 1 0 -0.850089 2.427021 0.172093 13 6 0 -2.075875 -0.773729 -0.622673 14 1 0 -1.980301 -1.158667 -1.654806 15 1 0 -3.061106 -1.140269 -0.262192 16 6 0 -2.077352 0.768882 -0.621514 17 1 0 -1.989895 1.155345 -1.653749 18 1 0 -3.060404 1.133437 -0.253204 19 8 0 1.739980 1.168862 -0.191851 20 8 0 1.745249 -1.159522 -0.175575 21 6 0 2.381091 0.010477 0.406355 22 1 0 2.184459 0.016954 1.486428 23 1 0 3.435546 0.010990 0.103273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388874 0.000000 3 C 2.397057 2.713290 0.000000 4 C 1.407982 2.397802 1.387747 0.000000 5 H 1.085959 2.157973 3.381194 2.167529 0.000000 6 H 2.167396 3.382074 2.157181 1.086090 2.498927 7 C 2.701132 2.138664 2.897167 3.045884 3.360660 8 H 3.342655 2.358209 3.638138 3.892840 3.987677 9 C 3.042153 2.894133 2.145099 2.700960 3.842526 10 H 3.890017 3.640082 2.360522 3.338577 4.787001 11 H 3.387091 3.790848 1.089071 2.151939 4.284319 12 H 2.152238 1.089190 3.791243 3.387533 2.492450 13 C 2.911577 2.542423 1.509970 2.510981 3.993537 14 H 3.851130 3.311316 2.168721 3.402885 4.934727 15 H 3.479739 3.273712 2.128945 2.982989 4.499632 16 C 2.510428 1.510032 2.543098 2.910999 3.476748 17 H 3.404693 2.169226 3.316794 3.854410 4.311783 18 H 2.977431 2.128891 3.268901 3.472371 3.808442 19 O 2.935871 2.793575 3.766817 3.454406 3.147060 20 O 3.441020 3.755221 2.802014 2.932154 3.954338 21 C 3.280174 3.648946 3.662348 3.288104 3.428404 22 H 2.918991 3.669135 3.685516 2.930108 2.808591 23 H 4.357703 4.645851 4.657952 4.364533 4.422751 6 7 8 9 10 6 H 0.000000 7 C 3.848835 0.000000 8 H 4.792760 1.073201 0.000000 9 C 3.360097 1.399483 2.260452 0.000000 10 H 3.980492 2.261089 2.829296 1.072989 0.000000 11 H 2.492767 3.639118 4.422802 2.538938 2.412933 12 H 4.284735 2.532377 2.414387 3.635637 4.425926 13 C 3.477667 3.098126 3.408204 2.733052 2.705306 14 H 4.310786 3.286169 3.447830 2.757767 2.332278 15 H 3.814332 4.180006 4.464930 3.784765 3.685022 16 C 3.992907 2.729636 2.698186 3.104792 3.422256 17 H 4.938400 2.759842 2.327525 3.301501 3.473230 18 H 4.491126 3.781106 3.680664 4.184796 4.478445 19 O 3.973401 1.411720 2.063507 2.291505 3.292726 20 O 3.143842 2.291383 3.293480 1.411122 2.062841 21 C 3.442244 2.304720 3.241449 2.304805 3.240753 22 H 2.829310 2.951160 3.921626 2.952256 3.922395 23 H 4.435085 3.064188 3.845313 3.063134 3.842702 11 12 13 14 15 11 H 0.000000 12 H 4.859718 0.000000 13 C 2.209297 3.518380 0.000000 14 H 2.499476 4.179964 1.105717 0.000000 15 H 2.593223 4.219331 1.111296 1.762910 0.000000 16 C 3.518615 2.210297 1.542612 2.189191 2.177554 17 H 4.185215 2.500003 2.189027 2.314033 2.890289 18 H 4.214353 2.596099 2.177862 2.895660 2.273723 19 O 4.455364 2.902391 4.303489 4.625811 5.327988 20 O 2.918159 4.440713 3.866486 4.008472 4.807174 21 C 4.062403 4.041668 4.640950 4.963570 5.602560 22 H 4.118103 4.091989 4.819121 5.347398 5.649140 23 H 4.939551 4.920224 5.614138 5.812946 6.607984 16 17 18 19 20 16 C 0.000000 17 H 1.105672 0.000000 18 H 1.111280 1.762951 0.000000 19 O 3.862204 4.006158 4.800906 0.000000 20 O 4.304635 4.636260 5.325221 2.328447 0.000000 21 C 4.637824 4.965911 5.595169 1.452835 1.453215 22 H 4.813715 5.346202 5.637503 2.083524 2.083088 23 H 5.611753 5.816536 6.601843 2.074298 2.074839 21 22 23 21 C 0.000000 22 H 1.097845 0.000000 23 H 1.097149 1.865040 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596756 -0.691826 1.457364 2 6 0 0.983569 -1.354854 0.299892 3 6 0 0.997316 1.358340 0.281672 4 6 0 0.604034 0.716101 1.447304 5 1 0 0.132649 -1.229203 2.279032 6 1 0 0.145830 1.269629 2.261705 7 6 0 -0.622065 -0.702352 -0.953129 8 1 0 -0.294050 -1.419358 -1.681188 9 6 0 -0.623056 0.697119 -0.958745 10 1 0 -0.297181 1.409917 -1.691569 11 1 0 0.847570 2.431354 0.170810 12 1 0 0.823837 -2.428178 0.206106 13 6 0 2.083052 0.761379 -0.581360 14 1 0 2.018010 1.137603 -1.619067 15 1 0 3.059038 1.127751 -0.196388 16 6 0 2.078949 -0.781159 -0.566833 17 1 0 2.019248 -1.176331 -1.597748 18 1 0 3.049905 -1.145774 -0.167780 19 8 0 -1.750396 -1.164575 -0.241672 20 8 0 -1.747748 1.163867 -0.245668 21 6 0 -2.403952 0.001135 0.328166 22 1 0 -2.237883 0.003437 1.413375 23 1 0 -3.449436 0.001508 -0.004550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534680 1.0815218 0.9943388 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 382.1485424066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006315 -0.000058 0.002165 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615152230426E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.000054529 0.000097537 -0.000199634 2 6 0.000119566 -0.000153596 0.000304257 3 6 -0.000009935 -0.000174113 -0.000416155 4 6 0.000055681 0.000295291 0.000410936 5 1 0.000008097 -0.000006143 -0.000018319 6 1 0.000032020 0.000011912 -0.000013117 7 6 -0.000006115 -0.000088394 0.000122940 8 1 0.000044602 0.000014234 -0.000094017 9 6 -0.000041150 0.000136147 0.000013032 10 1 -0.000111420 -0.000021781 -0.000046405 11 1 0.000004473 -0.000075525 0.000040846 12 1 -0.000029971 0.000037076 -0.000021354 13 6 -0.000073485 0.000014392 -0.000040485 14 1 -0.000008657 0.000014177 -0.000004343 15 1 0.000000004 -0.000012350 -0.000007109 16 6 0.000001969 -0.000063125 -0.000061201 17 1 -0.000003209 0.000009004 0.000004625 18 1 -0.000007176 -0.000004767 -0.000006637 19 8 -0.000016717 0.000021451 0.000028299 20 8 0.000085776 -0.000024953 -0.000017105 21 6 0.000006577 -0.000030938 0.000014360 22 1 -0.000003270 0.000007791 0.000007744 23 1 0.000006869 -0.000003326 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416155 RMS 0.000104523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421104 RMS 0.000046235 Search for a saddle point. Step number 16 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 9 10 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05773 0.00091 0.00219 0.00499 0.00630 Eigenvalues --- 0.01098 0.01275 0.01593 0.01769 0.02102 Eigenvalues --- 0.02308 0.02371 0.02676 0.02986 0.03098 Eigenvalues --- 0.03356 0.03504 0.03860 0.04107 0.04149 Eigenvalues --- 0.04470 0.05369 0.05691 0.05883 0.06439 Eigenvalues --- 0.06716 0.06776 0.07023 0.07033 0.07351 Eigenvalues --- 0.08000 0.08527 0.08941 0.09245 0.10104 Eigenvalues --- 0.10200 0.10345 0.12285 0.14637 0.19453 Eigenvalues --- 0.23570 0.24400 0.24410 0.25222 0.25276 Eigenvalues --- 0.25286 0.25954 0.26181 0.26438 0.26690 Eigenvalues --- 0.26907 0.27506 0.28517 0.31323 0.31916 Eigenvalues --- 0.32275 0.33338 0.33842 0.35436 0.38108 Eigenvalues --- 0.43569 0.47024 0.61018 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D54 1 -0.58599 -0.50597 0.19239 -0.15702 0.15503 R13 D58 D34 D33 D63 1 0.14091 -0.14003 -0.12845 -0.12235 0.12182 RFO step: Lambda0=2.831400750D-08 Lambda=-4.05819714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400894 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62459 -0.00021 0.00000 -0.00121 -0.00120 2.62339 R2 2.66070 -0.00006 0.00000 -0.00006 -0.00005 2.66065 R3 2.05217 -0.00001 0.00000 0.00014 0.00014 2.05230 R4 4.04149 0.00002 0.00000 0.00778 0.00778 4.04926 R5 2.05827 0.00003 0.00000 -0.00002 -0.00002 2.05826 R6 2.85355 0.00010 0.00000 0.00003 0.00003 2.85357 R7 2.62246 0.00042 0.00000 0.00136 0.00137 2.62383 R8 4.05365 -0.00005 0.00000 -0.00913 -0.00913 4.04452 R9 2.05805 0.00007 0.00000 0.00033 0.00033 2.05837 R10 2.85343 0.00004 0.00000 0.00037 0.00037 2.85380 R11 2.05241 0.00000 0.00000 -0.00019 -0.00019 2.05223 R12 2.02806 0.00006 0.00000 -0.00008 -0.00008 2.02798 R13 2.64464 -0.00007 0.00000 -0.00035 -0.00035 2.64429 R14 2.66776 0.00002 0.00000 -0.00068 -0.00068 2.66709 R15 2.02766 0.00008 0.00000 0.00057 0.00057 2.02823 R16 2.66663 0.00007 0.00000 0.00093 0.00093 2.66757 R17 2.08950 0.00000 0.00000 -0.00006 -0.00006 2.08944 R18 2.10005 0.00000 0.00000 -0.00002 -0.00002 2.10002 R19 2.91511 -0.00003 0.00000 -0.00008 -0.00008 2.91503 R20 2.08942 0.00000 0.00000 0.00007 0.00007 2.08948 R21 2.10001 0.00000 0.00000 -0.00001 -0.00001 2.10001 R22 2.74546 0.00002 0.00000 0.00049 0.00049 2.74595 R23 2.74618 0.00000 0.00000 -0.00041 -0.00041 2.74577 R24 2.07463 0.00001 0.00000 0.00003 0.00003 2.07465 R25 2.07331 0.00001 0.00000 0.00000 0.00000 2.07331 A1 2.06006 0.00005 0.00000 0.00032 0.00032 2.06037 A2 2.10990 -0.00003 0.00000 -0.00002 -0.00002 2.10987 A3 2.09721 -0.00002 0.00000 -0.00030 -0.00030 2.09691 A4 1.70473 0.00003 0.00000 -0.00252 -0.00252 1.70221 A5 2.09595 -0.00003 0.00000 0.00058 0.00058 2.09653 A6 2.09325 0.00005 0.00000 0.00131 0.00130 2.09455 A7 1.71136 0.00001 0.00000 0.00095 0.00096 1.71232 A8 1.66333 -0.00004 0.00000 -0.00157 -0.00157 1.66177 A9 2.01678 -0.00002 0.00000 -0.00056 -0.00057 2.01622 A10 1.70013 -0.00004 0.00000 0.00250 0.00250 1.70264 A11 2.09729 0.00002 0.00000 -0.00076 -0.00076 2.09653 A12 2.09542 -0.00003 0.00000 -0.00126 -0.00127 2.09415 A13 1.71224 0.00002 0.00000 0.00007 0.00007 1.71231 A14 1.66171 0.00002 0.00000 0.00139 0.00139 1.66309 A15 2.01551 0.00000 0.00000 0.00038 0.00038 2.01589 A16 2.06036 -0.00006 0.00000 -0.00032 -0.00032 2.06004 A17 2.09681 0.00002 0.00000 0.00029 0.00029 2.09711 A18 2.11009 0.00004 0.00000 -0.00013 -0.00013 2.10996 A19 1.53495 0.00004 0.00000 -0.00233 -0.00232 1.53263 A20 1.88386 0.00000 0.00000 -0.00165 -0.00166 1.88221 A21 1.77715 -0.00002 0.00000 0.00131 0.00131 1.77847 A22 2.29908 -0.00004 0.00000 0.00066 0.00066 2.29974 A23 1.94704 0.00000 0.00000 0.00056 0.00056 1.94760 A24 1.90591 0.00003 0.00000 0.00050 0.00050 1.90641 A25 1.88114 0.00002 0.00000 0.00189 0.00188 1.88302 A26 1.53153 -0.00003 0.00000 0.00264 0.00265 1.53418 A27 1.78021 0.00001 0.00000 -0.00085 -0.00085 1.77937 A28 2.30074 0.00000 0.00000 -0.00162 -0.00163 2.29912 A29 1.90636 -0.00002 0.00000 -0.00038 -0.00038 1.90597 A30 1.94707 0.00002 0.00000 -0.00023 -0.00023 1.94684 A31 1.93862 0.00001 0.00000 0.00033 0.00033 1.93895 A32 1.87880 0.00003 0.00000 -0.00015 -0.00015 1.87865 A33 1.96929 -0.00005 0.00000 -0.00036 -0.00037 1.96893 A34 1.83858 -0.00001 0.00000 0.00002 0.00002 1.83860 A35 1.92721 0.00001 0.00000 -0.00009 -0.00009 1.92713 A36 1.90576 0.00001 0.00000 0.00028 0.00028 1.90605 A37 1.96843 0.00004 0.00000 0.00036 0.00036 1.96879 A38 1.93930 0.00000 0.00000 -0.00041 -0.00040 1.93889 A39 1.87868 -0.00002 0.00000 0.00020 0.00020 1.87888 A40 1.92703 -0.00002 0.00000 0.00002 0.00002 1.92706 A41 1.90619 -0.00001 0.00000 -0.00003 -0.00003 1.90617 A42 1.83872 0.00000 0.00000 -0.00018 -0.00018 1.83854 A43 1.86973 0.00000 0.00000 -0.00001 -0.00001 1.86972 A44 1.87003 0.00001 0.00000 -0.00020 -0.00020 1.86983 A45 1.85873 -0.00001 0.00000 -0.00003 -0.00003 1.85870 A46 1.89795 0.00000 0.00000 -0.00054 -0.00054 1.89740 A47 1.88598 0.00000 0.00000 0.00009 0.00009 1.88607 A48 1.89689 0.00001 0.00000 0.00056 0.00056 1.89745 A49 1.88627 0.00000 0.00000 -0.00010 -0.00010 1.88617 A50 2.03075 0.00000 0.00000 0.00002 0.00002 2.03077 D1 -1.13642 0.00000 0.00000 0.00067 0.00067 -1.13574 D2 -2.95108 -0.00002 0.00000 0.00096 0.00096 -2.95012 D3 0.62063 -0.00001 0.00000 -0.00240 -0.00240 0.61823 D4 1.81408 0.00000 0.00000 0.00063 0.00063 1.81470 D5 -0.00059 -0.00002 0.00000 0.00092 0.00092 0.00033 D6 -2.71206 -0.00001 0.00000 -0.00244 -0.00245 -2.71451 D7 -0.00009 0.00001 0.00000 0.00072 0.00072 0.00063 D8 2.95245 -0.00001 0.00000 -0.00020 -0.00020 2.95225 D9 -2.95202 0.00001 0.00000 0.00073 0.00073 -2.95129 D10 0.00052 -0.00001 0.00000 -0.00019 -0.00019 0.00033 D11 -2.96054 0.00003 0.00000 0.00487 0.00487 -2.95567 D12 0.99252 0.00006 0.00000 0.00553 0.00553 0.99805 D13 -1.01275 0.00004 0.00000 0.00501 0.00501 -1.00774 D14 -0.83116 0.00001 0.00000 0.00507 0.00507 -0.82609 D15 3.12189 0.00004 0.00000 0.00574 0.00573 3.12763 D16 1.11663 0.00002 0.00000 0.00521 0.00521 1.12183 D17 1.20712 -0.00002 0.00000 0.00433 0.00434 1.21146 D18 -1.12301 0.00001 0.00000 0.00500 0.00500 -1.11801 D19 -3.12827 -0.00001 0.00000 0.00447 0.00447 -3.12380 D20 -0.59426 -0.00002 0.00000 0.00592 0.00592 -0.58835 D21 -2.76872 -0.00003 0.00000 0.00592 0.00593 -2.76280 D22 1.50960 -0.00002 0.00000 0.00624 0.00624 1.51583 D23 1.18625 0.00000 0.00000 0.00229 0.00228 1.18854 D24 -0.98821 -0.00001 0.00000 0.00229 0.00229 -0.98592 D25 -2.99307 0.00000 0.00000 0.00261 0.00260 -2.99047 D26 2.95875 -0.00001 0.00000 0.00246 0.00246 2.96120 D27 0.78428 -0.00001 0.00000 0.00246 0.00247 0.78675 D28 -1.22058 0.00000 0.00000 0.00278 0.00278 -1.21781 D29 1.13598 -0.00001 0.00000 0.00046 0.00046 1.13644 D30 -1.81506 0.00001 0.00000 0.00134 0.00134 -1.81372 D31 2.94917 -0.00001 0.00000 0.00191 0.00191 2.95108 D32 -0.00187 0.00001 0.00000 0.00279 0.00279 0.00092 D33 -0.61686 -0.00001 0.00000 -0.00241 -0.00241 -0.61927 D34 2.71528 0.00002 0.00000 -0.00153 -0.00153 2.71375 D35 -1.00609 0.00005 0.00000 0.00557 0.00557 -1.00051 D36 2.94726 0.00005 0.00000 0.00578 0.00578 2.95304 D37 1.00003 0.00004 0.00000 0.00548 0.00548 1.00552 D38 -3.13592 0.00003 0.00000 0.00571 0.00572 -3.13021 D39 0.81743 0.00003 0.00000 0.00592 0.00592 0.82335 D40 -1.12980 0.00002 0.00000 0.00563 0.00563 -1.12418 D41 1.11046 0.00002 0.00000 0.00503 0.00503 1.11549 D42 -1.21938 0.00002 0.00000 0.00524 0.00524 -1.21414 D43 3.11658 0.00001 0.00000 0.00494 0.00494 3.12152 D44 2.75813 -0.00003 0.00000 0.00579 0.00579 2.76392 D45 -1.52063 -0.00002 0.00000 0.00590 0.00589 -1.51474 D46 0.58331 -0.00002 0.00000 0.00592 0.00592 0.58923 D47 0.98354 0.00001 0.00000 0.00227 0.00227 0.98581 D48 2.98796 0.00001 0.00000 0.00238 0.00238 2.99034 D49 -1.19129 0.00002 0.00000 0.00240 0.00240 -1.18889 D50 -0.78888 -0.00002 0.00000 0.00142 0.00142 -0.78746 D51 1.21554 -0.00001 0.00000 0.00153 0.00153 1.21707 D52 -2.96371 -0.00001 0.00000 0.00155 0.00155 -2.96215 D53 0.00755 0.00002 0.00000 -0.00618 -0.00618 0.00137 D54 1.81213 0.00000 0.00000 -0.00136 -0.00136 1.81077 D55 -1.91343 0.00000 0.00000 -0.00594 -0.00594 -1.91936 D56 -1.80379 -0.00001 0.00000 -0.00153 -0.00153 -1.80532 D57 0.00079 -0.00003 0.00000 0.00329 0.00329 0.00408 D58 2.55842 -0.00003 0.00000 -0.00129 -0.00129 2.55713 D59 1.92609 0.00001 0.00000 -0.00523 -0.00523 1.92086 D60 -2.55252 -0.00002 0.00000 -0.00041 -0.00041 -2.55293 D61 0.00511 -0.00001 0.00000 -0.00499 -0.00499 0.00013 D62 1.88872 0.00001 0.00000 0.00243 0.00242 1.89114 D63 -2.78032 0.00003 0.00000 0.00053 0.00053 -2.77979 D64 -0.10025 0.00000 0.00000 0.00347 0.00347 -0.09677 D65 -1.89540 -0.00001 0.00000 0.00289 0.00289 -1.89251 D66 0.09212 0.00002 0.00000 0.00446 0.00446 0.09658 D67 2.77615 0.00002 0.00000 0.00038 0.00038 2.77653 D68 0.00704 -0.00002 0.00000 -0.00745 -0.00745 -0.00041 D69 2.18820 -0.00001 0.00000 -0.00769 -0.00769 2.18050 D70 -2.08099 -0.00002 0.00000 -0.00791 -0.00791 -2.08890 D71 -2.17401 -0.00001 0.00000 -0.00755 -0.00754 -2.18155 D72 0.00715 0.00000 0.00000 -0.00779 -0.00779 -0.00064 D73 2.02115 -0.00001 0.00000 -0.00801 -0.00801 2.01314 D74 2.09549 -0.00002 0.00000 -0.00768 -0.00768 2.08781 D75 -2.00654 0.00000 0.00000 -0.00792 -0.00793 -2.01446 D76 0.00746 -0.00001 0.00000 -0.00814 -0.00814 -0.00069 D77 0.15366 0.00000 0.00000 -0.00069 -0.00069 0.15296 D78 -1.88762 0.00000 0.00000 -0.00106 -0.00106 -1.88868 D79 2.17663 0.00000 0.00000 -0.00078 -0.00078 2.17585 D80 -0.15065 -0.00001 0.00000 -0.00225 -0.00225 -0.15290 D81 1.89133 -0.00001 0.00000 -0.00262 -0.00262 1.88871 D82 -2.17343 -0.00001 0.00000 -0.00229 -0.00229 -2.17571 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017148 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy=-2.014943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654622 0.705235 1.444427 2 6 0 -1.012989 1.355803 0.271594 3 6 0 -1.008490 -1.357489 0.274996 4 6 0 -0.652607 -0.702715 1.446518 5 1 0 -0.216960 1.252478 2.274150 6 1 0 -0.213725 -1.246398 2.277884 7 6 0 0.635447 0.698277 -0.929163 8 1 0 0.326709 1.410648 -1.670028 9 6 0 0.637394 -0.701014 -0.925359 10 1 0 0.333456 -1.417851 -1.664091 11 1 0 -0.850175 -2.430880 0.178963 12 1 0 -0.856887 2.429156 0.172290 13 6 0 -2.075372 -0.774882 -0.621070 14 1 0 -1.983504 -1.161899 -1.652726 15 1 0 -3.058864 -1.141477 -0.255964 16 6 0 -2.077709 0.767685 -0.623240 17 1 0 -1.986344 1.152013 -1.655970 18 1 0 -3.062512 1.132446 -0.259855 19 8 0 1.740952 1.166658 -0.187260 20 8 0 1.744463 -1.161783 -0.180545 21 6 0 2.380974 0.005044 0.406461 22 1 0 2.183914 0.007879 1.486485 23 1 0 3.435547 0.005813 0.103779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388237 0.000000 3 C 2.397421 2.713298 0.000000 4 C 1.407954 2.397461 1.388469 0.000000 5 H 1.086031 2.157445 3.381578 2.167382 0.000000 6 H 2.167467 3.381637 2.157674 1.085992 2.498881 7 C 2.701528 2.142778 2.894599 3.043965 3.360796 8 H 3.340726 2.359597 3.637096 3.890788 3.984613 9 C 3.043473 2.896024 2.140269 2.699983 3.844855 10 H 3.891873 3.640459 2.358924 3.340603 4.789922 11 H 3.387456 3.791313 1.089244 2.152273 4.284611 12 H 2.152010 1.089182 3.791071 3.387330 2.492366 13 C 2.911281 2.542700 1.510166 2.510854 3.993267 14 H 3.852853 3.314171 2.169106 3.404034 4.936623 15 H 3.475925 3.271136 2.128994 2.980106 4.495433 16 C 2.510841 1.510046 2.542916 2.911510 3.477395 17 H 3.403756 2.168976 3.313975 3.852831 4.311224 18 H 2.980775 2.129054 3.271826 3.476660 3.812185 19 O 2.934977 2.798305 3.760909 3.448610 3.146319 20 O 3.447014 3.761145 2.797244 2.933262 3.962495 21 C 3.283670 3.655369 3.655441 3.284092 3.434183 22 H 2.923245 3.676009 3.677415 2.924448 2.816671 23 H 4.360735 4.651892 4.651599 4.360959 4.427808 6 7 8 9 10 6 H 0.000000 7 C 3.845517 0.000000 8 H 4.789361 1.073161 0.000000 9 C 3.358960 1.399297 2.260570 0.000000 10 H 3.983462 2.260379 2.828514 1.073293 0.000000 11 H 2.492697 3.636844 4.422800 2.534724 2.413308 12 H 4.284493 2.536967 2.415035 3.638087 4.425909 13 C 3.477354 3.100590 3.412748 2.730779 2.702546 14 H 4.311491 3.292826 3.457656 2.758729 2.331082 15 H 3.811327 4.181606 4.469343 3.782119 3.683346 16 C 3.993430 2.731231 2.700074 3.101635 3.416673 17 H 4.936574 2.758245 2.327510 3.294162 3.462043 18 H 4.496066 3.783038 3.681413 4.182556 4.473085 19 O 3.964913 1.411362 2.063545 2.291468 3.292683 20 O 3.144127 2.291325 3.293325 1.411615 2.063352 21 C 3.435228 2.304632 3.241534 2.304850 3.241011 22 H 2.819254 2.951229 3.921804 2.951482 3.922121 23 H 4.428538 3.063827 3.845104 3.064047 3.843846 11 12 13 14 15 11 H 0.000000 12 H 4.860045 0.000000 13 C 2.209862 3.518521 0.000000 14 H 2.499966 4.182778 1.105684 0.000000 15 H 2.594230 4.216815 1.111283 1.762884 0.000000 16 C 3.518691 2.209924 1.542570 2.189066 2.177718 17 H 4.182700 2.499861 2.189034 2.313916 2.893167 18 H 4.217142 2.594801 2.177802 2.892813 2.273929 19 O 4.448633 2.910660 4.303731 4.630479 5.326391 20 O 2.910670 4.448186 3.864570 4.008124 4.803963 21 C 4.052876 4.051531 4.639303 4.964945 5.598675 22 H 4.106440 4.103189 4.816225 5.346999 5.643038 23 H 4.930571 4.929733 5.612942 5.815064 6.604776 16 17 18 19 20 16 C 0.000000 17 H 1.105707 0.000000 18 H 1.111276 1.762855 0.000000 19 O 3.864121 4.006252 4.804134 0.000000 20 O 4.304397 4.631356 5.326987 2.328454 0.000000 21 C 4.639156 4.964135 5.598799 1.453094 1.453000 22 H 4.815566 5.345570 5.642636 2.083364 2.083319 23 H 5.612931 5.814413 6.605021 2.074588 2.074581 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097151 1.865064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600207 -0.702919 1.452977 2 6 0 0.990633 -1.356540 0.292138 3 6 0 0.989980 1.356757 0.289604 4 6 0 0.600178 0.705034 1.451997 5 1 0 0.138475 -1.247742 2.271167 6 1 0 0.138763 1.251138 2.269460 7 6 0 -0.622251 -0.699342 -0.956139 8 1 0 -0.293731 -1.413756 -1.686455 9 6 0 -0.622273 0.699955 -0.955387 10 1 0 -0.296537 1.414756 -1.686765 11 1 0 0.836000 2.430154 0.186837 12 1 0 0.835842 -2.429889 0.190759 13 6 0 2.080914 0.770714 -0.574698 14 1 0 2.018802 1.155608 -1.609365 15 1 0 3.054225 1.136736 -0.182724 16 6 0 2.081072 -0.771856 -0.573499 17 1 0 2.018374 -1.158308 -1.607575 18 1 0 3.054680 -1.137193 -0.181643 19 8 0 -1.748961 -1.164566 -0.244780 20 8 0 -1.749281 1.163887 -0.243151 21 6 0 -2.403821 -0.000771 0.328125 22 1 0 -2.237369 -0.001526 1.413291 23 1 0 -3.449418 -0.000734 -0.004242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534734 1.0815799 0.9944048 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 382.1522290229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003075 0.000035 -0.000947 Ang= -0.37 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) = -0.615369042805E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.000042216 -0.000173510 0.000157143 2 6 0.000046982 0.000032386 -0.000178728 3 6 0.000059952 0.000019828 -0.000095144 4 6 0.000005879 0.000128770 0.000051376 5 1 -0.000000546 -0.000003332 0.000004830 6 1 0.000002595 0.000002255 -0.000001401 7 6 -0.000099081 0.000204713 0.000092910 8 1 0.000029398 0.000019266 -0.000037223 9 6 -0.000045826 -0.000220794 0.000038483 10 1 -0.000016637 0.000002580 -0.000013538 11 1 -0.000000569 -0.000003732 0.000012481 12 1 -0.000010384 0.000018985 -0.000009223 13 6 -0.000012668 -0.000007308 -0.000001400 14 1 0.000002599 0.000000954 0.000000890 15 1 -0.000003938 0.000001235 -0.000004274 16 6 -0.000013255 -0.000012039 -0.000020385 17 1 -0.000007849 0.000003667 0.000001088 18 1 -0.000000873 -0.000005694 0.000004183 19 8 0.000003696 0.000001513 0.000006039 20 8 0.000010334 -0.000012219 -0.000011879 21 6 0.000006376 0.000001960 0.000004063 22 1 0.000001140 0.000000949 0.000001352 23 1 0.000000458 -0.000000433 -0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220794 RMS 0.000059254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168563 RMS 0.000024281 Search for a saddle point. Step number 17 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 9 10 11 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05890 0.00108 0.00230 0.00479 0.00518 Eigenvalues --- 0.01085 0.01276 0.01600 0.01754 0.02102 Eigenvalues --- 0.02308 0.02370 0.02670 0.02986 0.03099 Eigenvalues --- 0.03357 0.03504 0.03858 0.04112 0.04148 Eigenvalues --- 0.04473 0.05372 0.05691 0.05882 0.06439 Eigenvalues --- 0.06721 0.06777 0.07023 0.07033 0.07351 Eigenvalues --- 0.08001 0.08527 0.08941 0.09245 0.10104 Eigenvalues --- 0.10202 0.10347 0.12287 0.14638 0.19506 Eigenvalues --- 0.23571 0.24403 0.24410 0.25222 0.25276 Eigenvalues --- 0.25286 0.25955 0.26182 0.26439 0.26696 Eigenvalues --- 0.26909 0.27508 0.28517 0.31330 0.31917 Eigenvalues --- 0.32276 0.33337 0.33916 0.35436 0.38249 Eigenvalues --- 0.43608 0.47064 0.61042 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D67 D58 1 -0.58433 -0.51305 0.18522 -0.15156 -0.15014 D54 R13 D34 D63 D33 1 0.14449 0.14319 -0.13048 0.12901 -0.12473 RFO step: Lambda0=4.050222634D-07 Lambda=-5.53167400D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067927 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62339 0.00017 0.00000 0.00014 0.00014 2.62353 R2 2.66065 -0.00010 0.00000 -0.00002 -0.00003 2.66062 R3 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 R4 4.04926 -0.00008 0.00000 -0.00140 -0.00140 4.04787 R5 2.05826 0.00002 0.00000 0.00006 0.00006 2.05832 R6 2.85357 0.00003 0.00000 0.00010 0.00010 2.85368 R7 2.62383 0.00007 0.00000 -0.00014 -0.00014 2.62368 R8 4.04452 -0.00008 0.00000 0.00293 0.00293 4.04745 R9 2.05837 0.00000 0.00000 -0.00005 -0.00005 2.05833 R10 2.85380 0.00002 0.00000 -0.00012 -0.00012 2.85368 R11 2.05223 0.00000 0.00000 0.00004 0.00004 2.05227 R12 2.02798 0.00003 0.00000 0.00012 0.00012 2.02810 R13 2.64429 0.00016 0.00000 0.00007 0.00007 2.64436 R14 2.66709 0.00000 0.00000 0.00016 0.00016 2.66725 R15 2.02823 0.00001 0.00000 -0.00010 -0.00010 2.02813 R16 2.66757 0.00000 0.00000 -0.00028 -0.00028 2.66729 R17 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91503 R20 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08946 R21 2.10001 0.00000 0.00000 0.00002 0.00002 2.10003 R22 2.74595 0.00002 0.00000 -0.00006 -0.00006 2.74589 R23 2.74577 0.00003 0.00000 0.00011 0.00011 2.74588 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 2.06037 -0.00001 0.00000 -0.00010 -0.00010 2.06027 A2 2.10987 0.00001 0.00000 0.00002 0.00002 2.10990 A3 2.09691 0.00000 0.00000 0.00002 0.00002 2.09694 A4 1.70221 0.00000 0.00000 0.00014 0.00014 1.70235 A5 2.09653 0.00001 0.00000 0.00004 0.00004 2.09657 A6 2.09455 -0.00001 0.00000 -0.00007 -0.00007 2.09448 A7 1.71232 0.00000 0.00000 -0.00025 -0.00025 1.71206 A8 1.66177 0.00001 0.00000 0.00048 0.00048 1.66224 A9 2.01622 0.00000 0.00000 -0.00013 -0.00013 2.01609 A10 1.70264 0.00001 0.00000 -0.00031 -0.00031 1.70233 A11 2.09653 -0.00001 0.00000 0.00006 0.00006 2.09659 A12 2.09415 0.00000 0.00000 0.00025 0.00025 2.09440 A13 1.71231 -0.00001 0.00000 -0.00022 -0.00022 1.71209 A14 1.66309 0.00000 0.00000 -0.00066 -0.00066 1.66244 A15 2.01589 0.00000 0.00000 0.00018 0.00018 2.01607 A16 2.06004 0.00002 0.00000 0.00016 0.00016 2.06020 A17 2.09711 -0.00001 0.00000 -0.00013 -0.00013 2.09698 A18 2.10996 -0.00001 0.00000 -0.00004 -0.00004 2.10992 A19 1.53263 0.00001 0.00000 0.00048 0.00048 1.53312 A20 1.88221 -0.00001 0.00000 0.00028 0.00028 1.88248 A21 1.77847 0.00002 0.00000 0.00031 0.00031 1.77878 A22 2.29974 0.00000 0.00000 -0.00018 -0.00018 2.29955 A23 1.94760 0.00001 0.00000 -0.00022 -0.00022 1.94737 A24 1.90641 -0.00002 0.00000 -0.00018 -0.00018 1.90623 A25 1.88302 -0.00001 0.00000 -0.00039 -0.00039 1.88263 A26 1.53418 0.00001 0.00000 -0.00094 -0.00094 1.53324 A27 1.77937 0.00001 0.00000 -0.00048 -0.00048 1.77889 A28 2.29912 0.00000 0.00000 0.00036 0.00036 2.29948 A29 1.90597 -0.00001 0.00000 0.00020 0.00020 1.90618 A30 1.94684 0.00001 0.00000 0.00044 0.00044 1.94728 A31 1.93895 0.00000 0.00000 0.00000 0.00000 1.93896 A32 1.87865 0.00000 0.00000 0.00007 0.00007 1.87872 A33 1.96893 0.00000 0.00000 -0.00004 -0.00004 1.96889 A34 1.83860 0.00000 0.00000 -0.00004 -0.00004 1.83856 A35 1.92713 0.00000 0.00000 0.00002 0.00002 1.92714 A36 1.90605 -0.00001 0.00000 -0.00001 -0.00001 1.90604 A37 1.96879 0.00000 0.00000 0.00008 0.00008 1.96887 A38 1.93889 0.00000 0.00000 0.00003 0.00003 1.93893 A39 1.87888 0.00000 0.00000 -0.00010 -0.00010 1.87878 A40 1.92706 0.00001 0.00000 0.00006 0.00006 1.92712 A41 1.90617 -0.00001 0.00000 -0.00010 -0.00010 1.90606 A42 1.83854 0.00000 0.00000 0.00001 0.00001 1.83854 A43 1.86972 0.00000 0.00000 0.00004 0.00004 1.86976 A44 1.86983 0.00000 0.00000 -0.00005 -0.00005 1.86978 A45 1.85870 0.00003 0.00000 0.00003 0.00003 1.85873 A46 1.89740 -0.00001 0.00000 0.00002 0.00002 1.89742 A47 1.88607 -0.00001 0.00000 0.00004 0.00004 1.88611 A48 1.89745 0.00000 0.00000 -0.00004 -0.00004 1.89742 A49 1.88617 -0.00001 0.00000 -0.00005 -0.00005 1.88612 A50 2.03077 0.00000 0.00000 0.00001 0.00001 2.03078 D1 -1.13574 -0.00001 0.00000 -0.00042 -0.00042 -1.13616 D2 -2.95012 -0.00001 0.00000 -0.00022 -0.00022 -2.95034 D3 0.61823 0.00000 0.00000 0.00022 0.00022 0.61845 D4 1.81470 0.00000 0.00000 -0.00075 -0.00075 1.81396 D5 0.00033 0.00000 0.00000 -0.00055 -0.00055 -0.00022 D6 -2.71451 0.00000 0.00000 -0.00011 -0.00011 -2.71462 D7 0.00063 0.00000 0.00000 -0.00061 -0.00061 0.00002 D8 2.95225 0.00000 0.00000 -0.00070 -0.00070 2.95156 D9 -2.95129 -0.00001 0.00000 -0.00028 -0.00028 -2.95157 D10 0.00033 0.00000 0.00000 -0.00037 -0.00037 -0.00004 D11 -2.95567 0.00000 0.00000 0.00119 0.00119 -2.95448 D12 0.99805 0.00000 0.00000 0.00112 0.00113 0.99917 D13 -1.00774 0.00001 0.00000 0.00108 0.00108 -1.00667 D14 -0.82609 0.00001 0.00000 0.00121 0.00121 -0.82488 D15 3.12763 0.00000 0.00000 0.00115 0.00115 3.12877 D16 1.12183 0.00001 0.00000 0.00110 0.00110 1.12293 D17 1.21146 0.00001 0.00000 0.00114 0.00114 1.21259 D18 -1.11801 0.00000 0.00000 0.00107 0.00107 -1.11694 D19 -3.12380 0.00002 0.00000 0.00102 0.00102 -3.12278 D20 -0.58835 0.00000 0.00000 -0.00006 -0.00006 -0.58840 D21 -2.76280 0.00000 0.00000 -0.00023 -0.00023 -2.76303 D22 1.51583 0.00000 0.00000 -0.00020 -0.00020 1.51563 D23 1.18854 0.00001 0.00000 0.00039 0.00039 1.18893 D24 -0.98592 0.00000 0.00000 0.00022 0.00022 -0.98570 D25 -2.99047 0.00000 0.00000 0.00024 0.00024 -2.99022 D26 2.96120 0.00001 0.00000 0.00032 0.00032 2.96152 D27 0.78675 0.00000 0.00000 0.00015 0.00015 0.78690 D28 -1.21781 0.00000 0.00000 0.00018 0.00018 -1.21763 D29 1.13644 0.00001 0.00000 -0.00019 -0.00019 1.13624 D30 -1.81372 0.00000 0.00000 -0.00010 -0.00010 -1.81382 D31 2.95108 0.00001 0.00000 -0.00063 -0.00063 2.95044 D32 0.00092 0.00000 0.00000 -0.00054 -0.00054 0.00038 D33 -0.61927 0.00000 0.00000 0.00071 0.00071 -0.61856 D34 2.71375 0.00000 0.00000 0.00081 0.00081 2.71456 D35 -1.00051 0.00000 0.00000 0.00107 0.00107 -0.99945 D36 2.95304 0.00000 0.00000 0.00116 0.00116 2.95420 D37 1.00552 -0.00001 0.00000 0.00093 0.00093 1.00644 D38 -3.13021 0.00001 0.00000 0.00114 0.00114 -3.12907 D39 0.82335 0.00001 0.00000 0.00123 0.00123 0.82458 D40 -1.12418 0.00000 0.00000 0.00100 0.00100 -1.12318 D41 1.11549 0.00001 0.00000 0.00112 0.00112 1.11661 D42 -1.21414 0.00001 0.00000 0.00122 0.00122 -1.21293 D43 3.12152 0.00000 0.00000 0.00098 0.00098 3.12250 D44 2.76392 0.00001 0.00000 -0.00053 -0.00053 2.76339 D45 -1.51474 0.00001 0.00000 -0.00054 -0.00054 -1.51527 D46 0.58923 0.00000 0.00000 -0.00052 -0.00052 0.58870 D47 0.98581 -0.00001 0.00000 0.00018 0.00018 0.98599 D48 2.99034 -0.00001 0.00000 0.00017 0.00017 2.99051 D49 -1.18889 -0.00001 0.00000 0.00019 0.00019 -1.18870 D50 -0.78746 0.00000 0.00000 0.00073 0.00073 -0.78673 D51 1.21707 0.00000 0.00000 0.00072 0.00072 1.21779 D52 -2.96215 -0.00001 0.00000 0.00073 0.00073 -2.96142 D53 0.00137 -0.00001 0.00000 -0.00120 -0.00120 0.00016 D54 1.81077 -0.00001 0.00000 -0.00275 -0.00275 1.80802 D55 -1.91936 -0.00001 0.00000 -0.00056 -0.00056 -1.91992 D56 -1.80532 -0.00001 0.00000 -0.00208 -0.00208 -1.80740 D57 0.00408 -0.00001 0.00000 -0.00363 -0.00363 0.00045 D58 2.55713 -0.00002 0.00000 -0.00143 -0.00143 2.55570 D59 1.92086 0.00000 0.00000 -0.00079 -0.00079 1.92006 D60 -2.55293 0.00000 0.00000 -0.00234 -0.00234 -2.55527 D61 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D62 1.89114 -0.00001 0.00000 0.00066 0.00066 1.89180 D63 -2.77979 0.00002 0.00000 0.00127 0.00127 -2.77852 D64 -0.09677 0.00000 0.00000 0.00027 0.00027 -0.09651 D65 -1.89251 0.00001 0.00000 0.00054 0.00054 -1.89197 D66 0.09658 0.00000 0.00000 -0.00005 -0.00005 0.09654 D67 2.77653 -0.00001 0.00000 0.00166 0.00166 2.77819 D68 -0.00041 0.00000 0.00000 0.00021 0.00021 -0.00019 D69 2.18050 0.00001 0.00000 0.00037 0.00037 2.18087 D70 -2.08890 0.00000 0.00000 0.00036 0.00036 -2.08854 D71 -2.18155 0.00000 0.00000 0.00022 0.00022 -2.18133 D72 -0.00064 0.00000 0.00000 0.00038 0.00038 -0.00026 D73 2.01314 0.00000 0.00000 0.00037 0.00037 2.01351 D74 2.08781 0.00000 0.00000 0.00027 0.00027 2.08808 D75 -2.01446 0.00000 0.00000 0.00043 0.00043 -2.01404 D76 -0.00069 0.00000 0.00000 0.00042 0.00042 -0.00027 D77 0.15296 0.00000 0.00000 -0.00029 -0.00029 0.15267 D78 -1.88868 -0.00001 0.00000 -0.00027 -0.00027 -1.88895 D79 2.17585 0.00000 0.00000 -0.00032 -0.00032 2.17553 D80 -0.15290 0.00000 0.00000 0.00021 0.00021 -0.15269 D81 1.88871 0.00000 0.00000 0.00023 0.00023 1.88894 D82 -2.17571 0.00000 0.00000 0.00018 0.00018 -2.17553 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003288 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-7.407056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654776 0.705516 1.444349 2 6 0 -1.012987 1.355718 0.271176 3 6 0 -1.008909 -1.357625 0.275656 4 6 0 -0.652655 -0.702421 1.446735 5 1 0 -0.217068 1.252984 2.273887 6 1 0 -0.213286 -1.245786 2.278079 7 6 0 0.635554 0.699092 -0.928610 8 1 0 0.327796 1.411998 -1.669462 9 6 0 0.637629 -0.700238 -0.926068 10 1 0 0.332300 -1.416691 -1.664524 11 1 0 -0.849985 -2.430904 0.179668 12 1 0 -0.857180 2.429123 0.171600 13 6 0 -2.075483 -0.775308 -0.620854 14 1 0 -1.983361 -1.162683 -1.652359 15 1 0 -3.059127 -1.141710 -0.255942 16 6 0 -2.077708 0.767253 -0.623522 17 1 0 -1.986429 1.151304 -1.656350 18 1 0 -3.062492 1.132099 -0.260145 19 8 0 1.740990 1.166694 -0.185949 20 8 0 1.744491 -1.161798 -0.181717 21 6 0 2.381065 0.004476 0.406461 22 1 0 2.184112 0.006139 1.486506 23 1 0 3.435606 0.005518 0.103662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.397458 2.713350 0.000000 4 C 1.407940 2.397439 1.388393 0.000000 5 H 1.086021 2.157520 3.381600 2.167378 0.000000 6 H 2.167394 3.381568 2.157596 1.086012 2.498777 7 C 2.701097 2.142039 2.895617 3.044008 3.360021 8 H 3.340717 2.359437 3.638830 3.891367 3.983988 9 C 3.043901 2.895666 2.141818 2.700932 3.845165 10 H 3.891423 3.639091 2.359371 3.340697 4.789577 11 H 3.387426 3.791233 1.089219 2.152220 4.284550 12 H 2.152133 1.089215 3.791215 3.387383 2.492519 13 C 2.911411 2.542811 1.510100 2.510912 3.993395 14 H 3.852909 3.314205 2.169055 3.403969 4.936663 15 H 3.476225 3.271343 2.128993 2.980469 4.495764 16 C 2.510903 1.510100 2.542825 2.911474 3.477483 17 H 3.403874 2.169038 3.314048 3.852841 4.311349 18 H 2.980666 2.129032 3.271546 3.476524 3.812134 19 O 2.934324 2.798051 3.761278 3.448012 3.145192 20 O 3.447816 3.761208 2.797991 2.934143 3.963443 21 C 3.284052 3.655646 3.655729 3.284103 3.434581 22 H 2.924071 3.676933 3.677145 2.924190 2.817846 23 H 4.361040 4.651998 4.652038 4.361067 4.428101 6 7 8 9 10 6 H 0.000000 7 C 3.845248 0.000000 8 H 4.789537 1.073225 0.000000 9 C 3.359797 1.399334 2.260570 0.000000 10 H 3.983842 2.260546 2.828697 1.073242 0.000000 11 H 2.492633 3.637579 4.424291 2.535913 2.414016 12 H 4.284484 2.536084 2.414171 3.637613 4.424534 13 C 3.477490 3.101337 3.414622 2.731258 2.701489 14 H 4.311428 3.293741 3.459874 2.758793 2.329583 15 H 3.811943 4.182308 4.471098 3.782852 3.682594 16 C 3.993455 2.731211 2.701136 3.101309 3.414885 17 H 4.936578 2.758422 2.328899 3.293509 3.459938 18 H 4.496097 3.782841 3.682197 4.182321 4.471379 19 O 3.963671 1.411448 2.063517 2.291423 3.293094 20 O 3.144923 2.291397 3.293150 1.411467 2.063485 21 C 3.434642 2.304715 3.241371 2.304739 3.241316 22 H 2.818053 2.951440 3.922051 2.951456 3.922071 23 H 4.428122 3.063809 3.844559 3.063839 3.844433 11 12 13 14 15 11 H 0.000000 12 H 4.860039 0.000000 13 C 2.209905 3.518611 0.000000 14 H 2.499849 4.182844 1.105689 0.000000 15 H 2.594626 4.216896 1.111290 1.762865 0.000000 16 C 3.518612 2.209913 1.542566 2.189078 2.177714 17 H 4.182664 2.499885 2.189068 2.313993 2.893050 18 H 4.217062 2.594624 2.177728 2.892890 2.273815 19 O 4.448544 2.910680 4.304182 4.631106 5.326796 20 O 2.910763 4.448397 3.864508 4.007452 4.804234 21 C 4.052431 4.052197 4.639424 4.964797 5.598947 22 H 4.105211 4.104788 4.816199 5.346630 5.643159 23 H 4.930337 4.930161 5.613085 5.814938 6.605075 16 17 18 19 20 16 C 0.000000 17 H 1.105695 0.000000 18 H 1.111286 1.762859 0.000000 19 O 3.864386 4.006990 4.804180 0.000000 20 O 4.304142 4.630847 5.326838 2.328498 0.000000 21 C 4.639326 4.964414 5.598947 1.453064 1.453057 22 H 4.816079 5.346247 5.643175 2.083351 2.083342 23 H 5.612991 5.814545 6.605060 2.074590 2.074593 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097154 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600295 -0.703784 1.452607 2 6 0 0.990480 -1.356647 0.291169 3 6 0 0.990530 1.356703 0.290748 4 6 0 0.600314 0.704157 1.452449 5 1 0 0.138473 -1.249088 2.270413 6 1 0 0.138490 1.249689 2.270090 7 6 0 -0.622483 -0.699690 -0.955862 8 1 0 -0.295041 -1.414400 -1.686467 9 6 0 -0.622436 0.699644 -0.955847 10 1 0 -0.295249 1.414297 -1.686647 11 1 0 0.836063 2.430047 0.188416 12 1 0 0.835865 -2.429992 0.189124 13 6 0 2.081087 0.771150 -0.574248 14 1 0 2.018744 1.156800 -1.608625 15 1 0 3.054604 1.136718 -0.182342 16 6 0 2.080968 -0.771416 -0.574132 17 1 0 2.018296 -1.157193 -1.608447 18 1 0 3.054523 -1.137098 -0.182438 19 8 0 -1.749187 -1.164272 -0.243902 20 8 0 -1.749157 1.164227 -0.243876 21 6 0 -2.403917 -0.000016 0.328141 22 1 0 -2.237552 -0.000027 1.413320 23 1 0 -3.449485 -0.000006 -0.004324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533749 1.0814762 0.9943277 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 382.1448681762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000015 0.000051 Ang= -0.02 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) = -0.615376675273E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000018703 -0.000034166 0.000045787 2 6 0.000000425 0.000014710 -0.000055671 3 6 0.000023976 0.000018243 0.000002431 4 6 0.000001109 0.000002189 -0.000015723 5 1 -0.000002274 -0.000000663 0.000001953 6 1 -0.000004422 -0.000000412 0.000000237 7 6 -0.000017981 0.000041076 0.000018953 8 1 0.000006034 0.000003682 -0.000007279 9 6 -0.000012001 -0.000044908 0.000003666 10 1 -0.000000318 -0.000000612 -0.000003743 11 1 -0.000008191 -0.000002523 0.000008148 12 1 -0.000011018 0.000007069 0.000003808 13 6 -0.000003587 -0.000002056 0.000000229 14 1 0.000001363 0.000001251 0.000000030 15 1 -0.000000419 0.000000001 -0.000001048 16 6 -0.000001626 0.000001265 -0.000003363 17 1 -0.000001620 -0.000000122 0.000000363 18 1 0.000000978 -0.000000603 0.000001555 19 8 0.000002107 0.000002114 -0.000002038 20 8 0.000005317 -0.000005372 0.000000467 21 6 0.000003242 -0.000000331 0.000001223 22 1 0.000000122 0.000000605 0.000000035 23 1 0.000000083 -0.000000436 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055671 RMS 0.000013852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049066 RMS 0.000005870 Search for a saddle point. Step number 18 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 9 10 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05977 0.00108 0.00232 0.00404 0.00504 Eigenvalues --- 0.01081 0.01271 0.01605 0.01751 0.02102 Eigenvalues --- 0.02308 0.02370 0.02668 0.02986 0.03098 Eigenvalues --- 0.03357 0.03504 0.03864 0.04114 0.04148 Eigenvalues --- 0.04474 0.05375 0.05691 0.05880 0.06440 Eigenvalues --- 0.06723 0.06780 0.07024 0.07033 0.07351 Eigenvalues --- 0.08007 0.08527 0.08941 0.09246 0.10105 Eigenvalues --- 0.10204 0.10348 0.12287 0.14637 0.19543 Eigenvalues --- 0.23571 0.24404 0.24410 0.25222 0.25276 Eigenvalues --- 0.25286 0.25955 0.26182 0.26440 0.26699 Eigenvalues --- 0.26911 0.27509 0.28517 0.31335 0.31917 Eigenvalues --- 0.32276 0.33338 0.33970 0.35436 0.38335 Eigenvalues --- 0.43641 0.47091 0.61064 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 R13 1 -0.57112 -0.53139 0.17307 -0.16302 0.14341 D67 D63 D54 D34 D33 1 -0.14198 0.14004 0.13087 -0.12783 -0.12348 RFO step: Lambda0=1.235303944D-08 Lambda=-2.88507236D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015723 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62353 0.00005 0.00000 0.00008 0.00008 2.62361 R2 2.66062 -0.00001 0.00000 0.00000 0.00000 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04787 -0.00001 0.00000 0.00016 0.00016 4.04803 R5 2.05832 0.00001 0.00000 0.00001 0.00001 2.05833 R6 2.85368 0.00000 0.00000 -0.00001 -0.00001 2.85367 R7 2.62368 -0.00001 0.00000 -0.00011 -0.00011 2.62357 R8 4.04745 -0.00001 0.00000 0.00030 0.00030 4.04775 R9 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R10 2.85368 0.00001 0.00000 0.00000 0.00000 2.85368 R11 2.05227 0.00000 0.00000 0.00001 0.00001 2.05228 R12 2.02810 0.00001 0.00000 0.00001 0.00001 2.02812 R13 2.64436 0.00004 0.00000 0.00004 0.00004 2.64440 R14 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66725 R15 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R16 2.66729 0.00000 0.00000 -0.00002 -0.00002 2.66727 R17 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R20 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 R21 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.74589 0.00001 0.00000 0.00001 0.00001 2.74590 R23 2.74588 0.00001 0.00000 0.00001 0.00001 2.74589 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 A1 2.06027 -0.00001 0.00000 -0.00002 -0.00002 2.06024 A2 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A3 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A4 1.70235 0.00000 0.00000 -0.00011 -0.00011 1.70224 A5 2.09657 0.00000 0.00000 0.00000 0.00000 2.09657 A6 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A7 1.71206 0.00000 0.00000 0.00015 0.00015 1.71222 A8 1.66224 0.00000 0.00000 0.00004 0.00004 1.66228 A9 2.01609 0.00000 0.00000 -0.00004 -0.00004 2.01605 A10 1.70233 0.00001 0.00000 0.00000 0.00000 1.70232 A11 2.09659 0.00000 0.00000 -0.00003 -0.00003 2.09656 A12 2.09440 0.00000 0.00000 0.00007 0.00007 2.09448 A13 1.71209 0.00000 0.00000 0.00010 0.00010 1.71220 A14 1.66244 0.00000 0.00000 -0.00012 -0.00012 1.66232 A15 2.01607 0.00000 0.00000 -0.00003 -0.00003 2.01604 A16 2.06020 0.00001 0.00000 0.00005 0.00005 2.06025 A17 2.09698 0.00000 0.00000 -0.00003 -0.00003 2.09695 A18 2.10992 0.00000 0.00000 0.00000 0.00000 2.10991 A19 1.53312 0.00000 0.00000 -0.00006 -0.00006 1.53306 A20 1.88248 0.00000 0.00000 0.00002 0.00002 1.88251 A21 1.77878 0.00001 0.00000 0.00008 0.00008 1.77886 A22 2.29955 0.00000 0.00000 0.00003 0.00003 2.29958 A23 1.94737 0.00000 0.00000 -0.00003 -0.00003 1.94734 A24 1.90623 0.00000 0.00000 -0.00002 -0.00002 1.90621 A25 1.88263 0.00000 0.00000 -0.00006 -0.00006 1.88258 A26 1.53324 0.00000 0.00000 -0.00006 -0.00006 1.53318 A27 1.77889 0.00000 0.00000 -0.00008 -0.00008 1.77882 A28 2.29948 0.00000 0.00000 0.00003 0.00003 2.29951 A29 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A30 1.94728 0.00000 0.00000 0.00005 0.00005 1.94733 A31 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93895 A32 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A33 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A34 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92713 A36 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A37 1.96887 0.00000 0.00000 0.00003 0.00003 1.96890 A38 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A39 1.87878 0.00000 0.00000 -0.00004 -0.00004 1.87874 A40 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A41 1.90606 0.00000 0.00000 -0.00002 -0.00002 1.90605 A42 1.83854 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86976 0.00000 0.00000 0.00002 0.00002 1.86978 A44 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A45 1.85873 0.00001 0.00000 0.00001 0.00001 1.85874 A46 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A47 1.88611 0.00000 0.00000 0.00001 0.00001 1.88611 A48 1.89742 0.00000 0.00000 0.00000 0.00000 1.89742 A49 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A50 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13616 0.00000 0.00000 -0.00007 -0.00007 -1.13623 D2 -2.95034 0.00000 0.00000 -0.00018 -0.00018 -2.95052 D3 0.61845 0.00000 0.00000 -0.00009 -0.00009 0.61835 D4 1.81396 0.00000 0.00000 -0.00004 -0.00004 1.81392 D5 -0.00022 0.00000 0.00000 -0.00015 -0.00015 -0.00036 D6 -2.71462 0.00000 0.00000 -0.00006 -0.00006 -2.71468 D7 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D8 2.95156 0.00000 0.00000 0.00008 0.00008 2.95163 D9 -2.95157 0.00000 0.00000 -0.00006 -0.00006 -2.95164 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 D11 -2.95448 0.00000 0.00000 0.00027 0.00027 -2.95421 D12 0.99917 0.00000 0.00000 0.00025 0.00025 0.99943 D13 -1.00667 0.00000 0.00000 0.00023 0.00023 -1.00644 D14 -0.82488 0.00000 0.00000 0.00027 0.00027 -0.82461 D15 3.12877 0.00000 0.00000 0.00026 0.00026 3.12903 D16 1.12293 0.00000 0.00000 0.00023 0.00023 1.12317 D17 1.21259 0.00000 0.00000 0.00027 0.00027 1.21286 D18 -1.11694 0.00000 0.00000 0.00025 0.00025 -1.11669 D19 -3.12278 0.00000 0.00000 0.00023 0.00023 -3.12255 D20 -0.58840 0.00000 0.00000 0.00007 0.00007 -0.58833 D21 -2.76303 0.00000 0.00000 0.00003 0.00003 -2.76300 D22 1.51563 0.00000 0.00000 0.00004 0.00004 1.51567 D23 1.18893 0.00000 0.00000 -0.00004 -0.00004 1.18889 D24 -0.98570 0.00000 0.00000 -0.00008 -0.00008 -0.98578 D25 -2.99022 0.00000 0.00000 -0.00007 -0.00007 -2.99029 D26 2.96152 0.00001 0.00000 0.00014 0.00014 2.96166 D27 0.78690 0.00000 0.00000 0.00010 0.00010 0.78700 D28 -1.21763 0.00000 0.00000 0.00011 0.00011 -1.21752 D29 1.13624 0.00000 0.00000 0.00003 0.00003 1.13627 D30 -1.81382 0.00000 0.00000 -0.00007 -0.00007 -1.81389 D31 2.95044 0.00001 0.00000 0.00014 0.00014 2.95059 D32 0.00038 0.00000 0.00000 0.00004 0.00004 0.00042 D33 -0.61856 0.00000 0.00000 0.00016 0.00016 -0.61841 D34 2.71456 0.00000 0.00000 0.00005 0.00005 2.71461 D35 -0.99945 0.00000 0.00000 0.00022 0.00022 -0.99923 D36 2.95420 0.00000 0.00000 0.00022 0.00022 2.95442 D37 1.00644 0.00000 0.00000 0.00018 0.00018 1.00663 D38 -3.12907 0.00000 0.00000 0.00023 0.00023 -3.12884 D39 0.82458 0.00000 0.00000 0.00023 0.00023 0.82481 D40 -1.12318 0.00000 0.00000 0.00020 0.00020 -1.12298 D41 1.11661 0.00000 0.00000 0.00027 0.00027 1.11688 D42 -1.21293 0.00000 0.00000 0.00027 0.00027 -1.21266 D43 3.12250 0.00000 0.00000 0.00024 0.00024 3.12274 D44 2.76339 0.00000 0.00000 -0.00019 -0.00019 2.76320 D45 -1.51527 0.00000 0.00000 -0.00019 -0.00019 -1.51546 D46 0.58870 0.00000 0.00000 -0.00017 -0.00017 0.58853 D47 0.98599 0.00000 0.00000 -0.00013 -0.00013 0.98586 D48 2.99051 0.00000 0.00000 -0.00013 -0.00013 2.99038 D49 -1.18870 0.00000 0.00000 -0.00011 -0.00011 -1.18881 D50 -0.78673 0.00000 0.00000 -0.00018 -0.00018 -0.78692 D51 1.21779 0.00000 0.00000 -0.00018 -0.00018 1.21761 D52 -2.96142 0.00000 0.00000 -0.00016 -0.00016 -2.96158 D53 0.00016 0.00000 0.00000 -0.00028 -0.00028 -0.00012 D54 1.80802 0.00000 0.00000 -0.00041 -0.00041 1.80760 D55 -1.91992 0.00000 0.00000 -0.00018 -0.00018 -1.92010 D56 -1.80740 0.00000 0.00000 -0.00024 -0.00024 -1.80764 D57 0.00045 0.00000 0.00000 -0.00037 -0.00037 0.00009 D58 2.55570 0.00000 0.00000 -0.00013 -0.00013 2.55557 D59 1.92006 0.00000 0.00000 -0.00018 -0.00018 1.91988 D60 -2.55527 0.00000 0.00000 -0.00031 -0.00031 -2.55558 D61 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D62 1.89180 0.00000 0.00000 0.00019 0.00019 1.89199 D63 -2.77852 0.00000 0.00000 0.00015 0.00015 -2.77837 D64 -0.09651 0.00000 0.00000 0.00013 0.00013 -0.09638 D65 -1.89197 0.00000 0.00000 0.00008 0.00008 -1.89189 D66 0.09654 0.00000 0.00000 -0.00001 -0.00001 0.09653 D67 2.77819 0.00000 0.00000 0.00017 0.00017 2.77836 D68 -0.00019 0.00000 0.00000 0.00007 0.00007 -0.00012 D69 2.18087 0.00000 0.00000 0.00011 0.00011 2.18099 D70 -2.08854 0.00000 0.00000 0.00011 0.00011 -2.08843 D71 -2.18133 0.00000 0.00000 0.00009 0.00009 -2.18123 D72 -0.00026 0.00000 0.00000 0.00013 0.00013 -0.00012 D73 2.01351 0.00000 0.00000 0.00013 0.00013 2.01364 D74 2.08808 0.00000 0.00000 0.00010 0.00010 2.08818 D75 -2.01404 0.00000 0.00000 0.00014 0.00014 -2.01390 D76 -0.00027 0.00000 0.00000 0.00014 0.00014 -0.00013 D77 0.15267 0.00000 0.00000 -0.00013 -0.00013 0.15254 D78 -1.88895 0.00000 0.00000 -0.00013 -0.00013 -1.88908 D79 2.17553 0.00000 0.00000 -0.00013 -0.00013 2.17540 D80 -0.15269 0.00000 0.00000 0.00009 0.00009 -0.15260 D81 1.88894 0.00000 0.00000 0.00008 0.00008 1.88902 D82 -2.17553 0.00000 0.00000 0.00008 0.00008 -2.17545 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-8.248844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.142 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1418 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3993 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4114 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0446 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8882 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1458 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5375 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1248 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.0052 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.094 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2395 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5134 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5362 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1259 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0004 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0956 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2507 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5124 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0407 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.148 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8893 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8412 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8584 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9165 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7547 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5762 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2187 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8669 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8484 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.923 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7503 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.2158 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.5711 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.094 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6428 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8089 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3414 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4172 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.208 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8079 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.0923 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6461 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.416 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2094 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3409 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1296 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1306 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4972 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7141 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.066 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.7139 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0667 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3553 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.0973 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0418 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4345 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9321 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0124 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5361 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1117 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1127 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2792 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2483 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6777 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2622 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2654 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3394 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4766 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9959 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9219 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.7129 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3098 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8394 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1205 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.4764 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3273 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6827 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.0858 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.765 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1019 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9242 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0479 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0217 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4411 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5327 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2642 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.263 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6648 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2825 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2447 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3535 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9772 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4956 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9063 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.3306 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8188 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7301 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.493 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.3435 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1075 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.0766 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.774 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.6771 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0093 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.5917 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0034 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5564 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0259 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4309 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 110.0116 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.406 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.3922 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.1977 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5293 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.402 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5311 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.1784 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0111 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9549 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6648 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.9808 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0149 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3654 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6383 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3957 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0154 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7475 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -108.2288 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 124.6486 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7483 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.2282 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -124.6488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654776 0.705516 1.444349 2 6 0 -1.012987 1.355718 0.271176 3 6 0 -1.008909 -1.357625 0.275656 4 6 0 -0.652655 -0.702421 1.446735 5 1 0 -0.217068 1.252984 2.273887 6 1 0 -0.213286 -1.245786 2.278079 7 6 0 0.635554 0.699092 -0.928610 8 1 0 0.327796 1.411998 -1.669462 9 6 0 0.637629 -0.700238 -0.926068 10 1 0 0.332300 -1.416691 -1.664524 11 1 0 -0.849985 -2.430904 0.179668 12 1 0 -0.857180 2.429123 0.171600 13 6 0 -2.075483 -0.775308 -0.620854 14 1 0 -1.983361 -1.162683 -1.652359 15 1 0 -3.059127 -1.141710 -0.255942 16 6 0 -2.077708 0.767253 -0.623522 17 1 0 -1.986429 1.151304 -1.656350 18 1 0 -3.062492 1.132099 -0.260145 19 8 0 1.740990 1.166694 -0.185949 20 8 0 1.744491 -1.161798 -0.181717 21 6 0 2.381065 0.004476 0.406461 22 1 0 2.184112 0.006139 1.486506 23 1 0 3.435606 0.005518 0.103662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.397458 2.713350 0.000000 4 C 1.407940 2.397439 1.388393 0.000000 5 H 1.086021 2.157520 3.381600 2.167378 0.000000 6 H 2.167394 3.381568 2.157596 1.086012 2.498777 7 C 2.701097 2.142039 2.895617 3.044008 3.360021 8 H 3.340717 2.359437 3.638830 3.891367 3.983988 9 C 3.043901 2.895666 2.141818 2.700932 3.845165 10 H 3.891423 3.639091 2.359371 3.340697 4.789577 11 H 3.387426 3.791233 1.089219 2.152220 4.284550 12 H 2.152133 1.089215 3.791215 3.387383 2.492519 13 C 2.911411 2.542811 1.510100 2.510912 3.993395 14 H 3.852909 3.314205 2.169055 3.403969 4.936663 15 H 3.476225 3.271343 2.128993 2.980469 4.495764 16 C 2.510903 1.510100 2.542825 2.911474 3.477483 17 H 3.403874 2.169038 3.314048 3.852841 4.311349 18 H 2.980666 2.129032 3.271546 3.476524 3.812134 19 O 2.934324 2.798051 3.761278 3.448012 3.145192 20 O 3.447816 3.761208 2.797991 2.934143 3.963443 21 C 3.284052 3.655646 3.655729 3.284103 3.434581 22 H 2.924071 3.676933 3.677145 2.924190 2.817846 23 H 4.361040 4.651998 4.652038 4.361067 4.428101 6 7 8 9 10 6 H 0.000000 7 C 3.845248 0.000000 8 H 4.789537 1.073225 0.000000 9 C 3.359797 1.399334 2.260570 0.000000 10 H 3.983842 2.260546 2.828697 1.073242 0.000000 11 H 2.492633 3.637579 4.424291 2.535913 2.414016 12 H 4.284484 2.536084 2.414171 3.637613 4.424534 13 C 3.477490 3.101337 3.414622 2.731258 2.701489 14 H 4.311428 3.293741 3.459874 2.758793 2.329583 15 H 3.811943 4.182308 4.471098 3.782852 3.682594 16 C 3.993455 2.731211 2.701136 3.101309 3.414885 17 H 4.936578 2.758422 2.328899 3.293509 3.459938 18 H 4.496097 3.782841 3.682197 4.182321 4.471379 19 O 3.963671 1.411448 2.063517 2.291423 3.293094 20 O 3.144923 2.291397 3.293150 1.411467 2.063485 21 C 3.434642 2.304715 3.241371 2.304739 3.241316 22 H 2.818053 2.951440 3.922051 2.951456 3.922071 23 H 4.428122 3.063809 3.844559 3.063839 3.844433 11 12 13 14 15 11 H 0.000000 12 H 4.860039 0.000000 13 C 2.209905 3.518611 0.000000 14 H 2.499849 4.182844 1.105689 0.000000 15 H 2.594626 4.216896 1.111290 1.762865 0.000000 16 C 3.518612 2.209913 1.542566 2.189078 2.177714 17 H 4.182664 2.499885 2.189068 2.313993 2.893050 18 H 4.217062 2.594624 2.177728 2.892890 2.273815 19 O 4.448544 2.910680 4.304182 4.631106 5.326796 20 O 2.910763 4.448397 3.864508 4.007452 4.804234 21 C 4.052431 4.052197 4.639424 4.964797 5.598947 22 H 4.105211 4.104788 4.816199 5.346630 5.643159 23 H 4.930337 4.930161 5.613085 5.814938 6.605075 16 17 18 19 20 16 C 0.000000 17 H 1.105695 0.000000 18 H 1.111286 1.762859 0.000000 19 O 3.864386 4.006990 4.804180 0.000000 20 O 4.304142 4.630847 5.326838 2.328498 0.000000 21 C 4.639326 4.964414 5.598947 1.453064 1.453057 22 H 4.816079 5.346247 5.643175 2.083351 2.083342 23 H 5.612991 5.814545 6.605060 2.074590 2.074593 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097154 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600295 -0.703784 1.452607 2 6 0 0.990480 -1.356647 0.291169 3 6 0 0.990530 1.356703 0.290748 4 6 0 0.600314 0.704157 1.452449 5 1 0 0.138473 -1.249088 2.270413 6 1 0 0.138490 1.249689 2.270090 7 6 0 -0.622483 -0.699690 -0.955862 8 1 0 -0.295041 -1.414400 -1.686467 9 6 0 -0.622436 0.699644 -0.955847 10 1 0 -0.295249 1.414297 -1.686647 11 1 0 0.836063 2.430047 0.188416 12 1 0 0.835865 -2.429992 0.189124 13 6 0 2.081087 0.771150 -0.574248 14 1 0 2.018744 1.156800 -1.608625 15 1 0 3.054604 1.136718 -0.182342 16 6 0 2.080968 -0.771416 -0.574132 17 1 0 2.018296 -1.157193 -1.608447 18 1 0 3.054523 -1.137098 -0.182438 19 8 0 -1.749187 -1.164272 -0.243902 20 8 0 -1.749157 1.164227 -0.243876 21 6 0 -2.403917 -0.000016 0.328141 22 1 0 -2.237552 -0.000027 1.413320 23 1 0 -3.449485 -0.000006 -0.004324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533749 1.0814762 0.9943277 ********************************************************************** 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 -- -1.16557 -1.08678 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825330 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825338 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867933 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264567 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857817 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264540 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870741 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857824 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425868 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425900 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786550 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873672 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871903 Mulliken charges: 1 1 C -0.174455 2 C -0.096692 3 C -0.096633 4 C -0.174476 5 H 0.143310 6 H 0.143314 7 C 0.006132 8 H 0.174670 9 C 0.006155 10 H 0.174662 11 H 0.132060 12 H 0.132067 13 C -0.264567 14 H 0.129264 15 H 0.142183 16 C -0.264540 17 H 0.129259 18 H 0.142176 19 O -0.425868 20 O -0.425900 21 C 0.213450 22 H 0.126328 23 H 0.128097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031144 2 C 0.035375 3 C 0.035427 4 C -0.031162 7 C 0.180802 9 C 0.180818 13 C 0.006881 16 C 0.006895 19 O -0.425868 20 O -0.425900 21 C 0.467875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= -0.0001 Z= -0.8205 Tot= 1.4152 N-N= 3.821448681762D+02 E-N=-6.880821013007D+02 KE=-3.752901337395D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C9H12O2|FP1615|20-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.6547762065,0.7055158253,1.44 43491801|C,-1.01298748,1.3557177324,0.2711757431|C,-1.0089093664,-1.35 76250873,0.2756562598|C,-0.6526551577,-0.702421,1.4467354394|H,-0.2170 680208,1.2529843851,2.2738865045|H,-0.2132860435,-1.2457858313,2.27807 89103|C,0.6355535691,0.6990916601,-0.9286096713|H,0.3277964209,1.41199 82091,-1.6694621013|C,0.6376287762,-0.7002383824,-0.9260676354|H,0.332 300476,-1.4166908729,-1.6645243446|H,-0.8499854961,-2.4309042232,0.179 6683403|H,-0.8571801521,2.4291226917,0.1716000658|C,-2.075483335,-0.77 53083284,-0.6208538284|H,-1.9833608134,-1.1626834176,-1.6523588417|H,- 3.0591273339,-1.14170984,-0.2559423259|C,-2.0777078226,0.7672533759,-0 .6235216629|H,-1.9864288001,1.1513039253,-1.6563498542|H,-3.0624923574 ,1.1320989137,-0.260144633|O,1.7409902503,1.1666936686,-0.1859491981|O ,1.7444913565,-1.1617979891,-0.181717064|C,2.3810646202,0.0044758201,0 .4064608768|H,2.1841118173,0.0061394748,1.4865060492|H,3.4356060993,0. 0055182901,0.1036617915||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061 538|RMSD=2.849e-009|RMSF=1.385e-005|Dipole=-0.4443708,-0.0012358,-0.33 5499|PG=C01 [X(C9H12O2)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:08:37 2018. 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6547762065,0.7055158253,1.4443491801 C,0,-1.01298748,1.3557177324,0.2711757431 C,0,-1.0089093664,-1.3576250873,0.2756562598 C,0,-0.6526551577,-0.702421,1.4467354394 H,0,-0.2170680208,1.2529843851,2.2738865045 H,0,-0.2132860435,-1.2457858313,2.2780789103 C,0,0.6355535691,0.6990916601,-0.9286096713 H,0,0.3277964209,1.4119982091,-1.6694621013 C,0,0.6376287762,-0.7002383824,-0.9260676354 H,0,0.332300476,-1.4166908729,-1.6645243446 H,0,-0.8499854961,-2.4309042232,0.1796683403 H,0,-0.8571801521,2.4291226917,0.1716000658 C,0,-2.075483335,-0.7753083284,-0.6208538284 H,0,-1.9833608134,-1.1626834176,-1.6523588417 H,0,-3.0591273339,-1.14170984,-0.2559423259 C,0,-2.0777078226,0.7672533759,-0.6235216629 H,0,-1.9864288001,1.1513039253,-1.6563498542 H,0,-3.0624923574,1.1320989137,-0.260144633 O,0,1.7409902503,1.1666936686,-0.1859491981 O,0,1.7444913565,-1.1617979891,-0.181717064 C,0,2.3810646202,0.0044758201,0.4064608768 H,0,2.1841118173,0.0061394748,1.4865060492 H,0,3.4356060993,0.0055182901,0.1036617915 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.142 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0446 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8882 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1458 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5375 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1248 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0052 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.094 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2395 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5134 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5362 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1259 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0004 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0956 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2507 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5124 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0407 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.148 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8893 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8412 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8584 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9165 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7547 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5762 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2187 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8669 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8484 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.923 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7503 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2158 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5711 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.094 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6428 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8089 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3414 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4172 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.208 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8079 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0923 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6461 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.416 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2094 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3409 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1296 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1306 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4972 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7141 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.066 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7139 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0667 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3553 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.0973 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0418 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4345 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9321 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0124 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5361 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0012 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1117 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1127 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2792 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2483 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6777 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2622 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2654 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3394 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4766 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9959 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9219 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.7129 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3098 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8394 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1205 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4764 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3273 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.6827 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.0858 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.765 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1019 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9242 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0479 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0217 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4411 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5327 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2642 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.263 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6648 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2825 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2447 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3535 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9772 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4956 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9063 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3306 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.8188 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7301 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.493 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3435 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1075 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0766 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.774 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6771 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0093 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5917 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0034 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5564 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0259 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4309 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0116 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.406 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0011 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3922 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1977 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5293 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.402 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5311 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.1784 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0111 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9549 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6648 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.9808 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0149 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3654 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6383 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3957 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0154 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7475 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2288 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6486 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7483 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.2282 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6488 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 -0.654776 0.705516 1.444349 2 6 0 -1.012987 1.355718 0.271176 3 6 0 -1.008909 -1.357625 0.275656 4 6 0 -0.652655 -0.702421 1.446735 5 1 0 -0.217068 1.252984 2.273887 6 1 0 -0.213286 -1.245786 2.278079 7 6 0 0.635554 0.699092 -0.928610 8 1 0 0.327796 1.411998 -1.669462 9 6 0 0.637629 -0.700238 -0.926068 10 1 0 0.332300 -1.416691 -1.664524 11 1 0 -0.849985 -2.430904 0.179668 12 1 0 -0.857180 2.429123 0.171600 13 6 0 -2.075483 -0.775308 -0.620854 14 1 0 -1.983361 -1.162683 -1.652359 15 1 0 -3.059127 -1.141710 -0.255942 16 6 0 -2.077708 0.767253 -0.623522 17 1 0 -1.986429 1.151304 -1.656350 18 1 0 -3.062492 1.132099 -0.260145 19 8 0 1.740990 1.166694 -0.185949 20 8 0 1.744491 -1.161798 -0.181717 21 6 0 2.381065 0.004476 0.406461 22 1 0 2.184112 0.006139 1.486506 23 1 0 3.435606 0.005518 0.103662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388313 0.000000 3 C 2.397458 2.713350 0.000000 4 C 1.407940 2.397439 1.388393 0.000000 5 H 1.086021 2.157520 3.381600 2.167378 0.000000 6 H 2.167394 3.381568 2.157596 1.086012 2.498777 7 C 2.701097 2.142039 2.895617 3.044008 3.360021 8 H 3.340717 2.359437 3.638830 3.891367 3.983988 9 C 3.043901 2.895666 2.141818 2.700932 3.845165 10 H 3.891423 3.639091 2.359371 3.340697 4.789577 11 H 3.387426 3.791233 1.089219 2.152220 4.284550 12 H 2.152133 1.089215 3.791215 3.387383 2.492519 13 C 2.911411 2.542811 1.510100 2.510912 3.993395 14 H 3.852909 3.314205 2.169055 3.403969 4.936663 15 H 3.476225 3.271343 2.128993 2.980469 4.495764 16 C 2.510903 1.510100 2.542825 2.911474 3.477483 17 H 3.403874 2.169038 3.314048 3.852841 4.311349 18 H 2.980666 2.129032 3.271546 3.476524 3.812134 19 O 2.934324 2.798051 3.761278 3.448012 3.145192 20 O 3.447816 3.761208 2.797991 2.934143 3.963443 21 C 3.284052 3.655646 3.655729 3.284103 3.434581 22 H 2.924071 3.676933 3.677145 2.924190 2.817846 23 H 4.361040 4.651998 4.652038 4.361067 4.428101 6 7 8 9 10 6 H 0.000000 7 C 3.845248 0.000000 8 H 4.789537 1.073225 0.000000 9 C 3.359797 1.399334 2.260570 0.000000 10 H 3.983842 2.260546 2.828697 1.073242 0.000000 11 H 2.492633 3.637579 4.424291 2.535913 2.414016 12 H 4.284484 2.536084 2.414171 3.637613 4.424534 13 C 3.477490 3.101337 3.414622 2.731258 2.701489 14 H 4.311428 3.293741 3.459874 2.758793 2.329583 15 H 3.811943 4.182308 4.471098 3.782852 3.682594 16 C 3.993455 2.731211 2.701136 3.101309 3.414885 17 H 4.936578 2.758422 2.328899 3.293509 3.459938 18 H 4.496097 3.782841 3.682197 4.182321 4.471379 19 O 3.963671 1.411448 2.063517 2.291423 3.293094 20 O 3.144923 2.291397 3.293150 1.411467 2.063485 21 C 3.434642 2.304715 3.241371 2.304739 3.241316 22 H 2.818053 2.951440 3.922051 2.951456 3.922071 23 H 4.428122 3.063809 3.844559 3.063839 3.844433 11 12 13 14 15 11 H 0.000000 12 H 4.860039 0.000000 13 C 2.209905 3.518611 0.000000 14 H 2.499849 4.182844 1.105689 0.000000 15 H 2.594626 4.216896 1.111290 1.762865 0.000000 16 C 3.518612 2.209913 1.542566 2.189078 2.177714 17 H 4.182664 2.499885 2.189068 2.313993 2.893050 18 H 4.217062 2.594624 2.177728 2.892890 2.273815 19 O 4.448544 2.910680 4.304182 4.631106 5.326796 20 O 2.910763 4.448397 3.864508 4.007452 4.804234 21 C 4.052431 4.052197 4.639424 4.964797 5.598947 22 H 4.105211 4.104788 4.816199 5.346630 5.643159 23 H 4.930337 4.930161 5.613085 5.814938 6.605075 16 17 18 19 20 16 C 0.000000 17 H 1.105695 0.000000 18 H 1.111286 1.762859 0.000000 19 O 3.864386 4.006990 4.804180 0.000000 20 O 4.304142 4.630847 5.326838 2.328498 0.000000 21 C 4.639326 4.964414 5.598947 1.453064 1.453057 22 H 4.816079 5.346247 5.643175 2.083351 2.083342 23 H 5.612991 5.814545 6.605060 2.074590 2.074593 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097154 1.865073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600295 -0.703784 1.452607 2 6 0 0.990480 -1.356647 0.291169 3 6 0 0.990530 1.356703 0.290748 4 6 0 0.600314 0.704157 1.452449 5 1 0 0.138473 -1.249088 2.270413 6 1 0 0.138490 1.249689 2.270090 7 6 0 -0.622483 -0.699690 -0.955862 8 1 0 -0.295041 -1.414400 -1.686467 9 6 0 -0.622436 0.699644 -0.955847 10 1 0 -0.295249 1.414297 -1.686647 11 1 0 0.836063 2.430047 0.188416 12 1 0 0.835865 -2.429992 0.189124 13 6 0 2.081087 0.771150 -0.574248 14 1 0 2.018744 1.156800 -1.608625 15 1 0 3.054604 1.136718 -0.182342 16 6 0 2.080968 -0.771416 -0.574132 17 1 0 2.018296 -1.157193 -1.608447 18 1 0 3.054523 -1.137098 -0.182438 19 8 0 -1.749187 -1.164272 -0.243902 20 8 0 -1.749157 1.164227 -0.243876 21 6 0 -2.403917 -0.000016 0.328141 22 1 0 -2.237552 -0.000027 1.413320 23 1 0 -3.449485 -0.000006 -0.004324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533749 1.0814762 0.9943277 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 382.1448681762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex2_finalfinal_transitionstatePM6.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) = -0.615376675307E-02 A.U. after 2 cycles NFock= 1 Conv=0.23D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.34D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.85D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.72D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.39D-09 Max=5.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16557 -1.08678 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21799 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096692 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856690 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856686 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825330 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993845 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825338 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867933 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264567 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857817 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264540 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870741 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857824 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425868 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425900 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786550 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873672 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871903 Mulliken charges: 1 1 C -0.174455 2 C -0.096692 3 C -0.096633 4 C -0.174476 5 H 0.143310 6 H 0.143314 7 C 0.006132 8 H 0.174670 9 C 0.006155 10 H 0.174662 11 H 0.132060 12 H 0.132067 13 C -0.264567 14 H 0.129264 15 H 0.142183 16 C -0.264540 17 H 0.129259 18 H 0.142176 19 O -0.425868 20 O -0.425900 21 C 0.213450 22 H 0.126328 23 H 0.128097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031144 2 C 0.035375 3 C 0.035427 4 C -0.031162 7 C 0.180802 9 C 0.180818 13 C 0.006881 16 C 0.006895 19 O -0.425868 20 O -0.425900 21 C 0.467875 APT charges: 1 1 C -0.220454 2 C -0.033884 3 C -0.033786 4 C -0.220615 5 H 0.156497 6 H 0.156516 7 C 0.147654 8 H 0.159926 9 C 0.147559 10 H 0.159939 11 H 0.123992 12 H 0.123977 13 C -0.275297 14 H 0.120275 15 H 0.137798 16 C -0.275265 17 H 0.120262 18 H 0.137798 19 O -0.592472 20 O -0.592431 21 C 0.387602 22 H 0.060213 23 H 0.104251 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063956 2 C 0.090093 3 C 0.090206 4 C -0.064099 7 C 0.307579 9 C 0.307498 13 C -0.017224 16 C -0.017205 19 O -0.592472 20 O -0.592431 21 C 0.552065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1531 Y= -0.0001 Z= -0.8205 Tot= 1.4152 N-N= 3.821448681762D+02 E-N=-6.880821012990D+02 KE=-3.752901337445D+01 Exact polarizability: 83.335 0.003 86.556 2.903 0.002 76.886 Approx polarizability: 57.134 0.004 83.070 0.868 0.003 68.596 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 --- -936.2172 -2.7391 -1.5142 -0.1137 -0.0125 0.6220 Low frequencies --- 2.1075 77.0722 127.2011 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3968077 6.6529292 9.7250750 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 -- -936.2172 77.0721 127.2011 Red. masses -- 6.6525 3.9372 4.6151 Frc consts -- 3.4355 0.0138 0.0440 IR Inten -- 0.6472 0.0854 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 4 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 5 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 6 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 7 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 8 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 9 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 10 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 11 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 12 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 13 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.13 -0.06 -0.12 14 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 15 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 16 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.13 -0.06 0.12 17 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 18 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 0.17 0.16 0.20 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 23 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 4 5 6 A A A Frequencies -- 158.6546 182.4532 203.9759 Red. masses -- 2.9486 2.2860 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2266 0.0947 7.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 2 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 4 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 5 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 6 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 7 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 8 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 9 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 10 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 11 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 12 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 13 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 14 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 15 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 16 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 17 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 18 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 19 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 23 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 7 8 9 A A A Frequencies -- 224.7590 256.4054 359.3686 Red. masses -- 4.4980 4.4625 2.9001 Frc consts -- 0.1339 0.1729 0.2207 IR Inten -- 0.0085 6.4247 2.7727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 4 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 5 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 6 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 7 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 8 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 0.12 0.01 0.14 9 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 0.10 0.01 0.15 10 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 11 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 12 1 0.06 0.04 -0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 13 6 -0.06 0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 14 1 -0.28 0.01 -0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 15 1 -0.03 0.24 -0.29 0.15 0.00 0.26 0.06 0.01 -0.30 16 6 0.06 0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 17 1 0.28 0.01 0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 18 1 0.03 0.24 0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 20 8 0.24 -0.02 0.12 -0.19 -0.01 -0.06 -0.03 -0.01 -0.04 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 0.01 0.00 0.02 22 1 0.00 -0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 23 1 0.00 0.30 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 10 11 12 A A A Frequencies -- 456.2417 527.2004 535.0031 Red. masses -- 2.5012 5.0127 4.4474 Frc consts -- 0.3068 0.8209 0.7500 IR Inten -- 0.5436 1.2044 1.6760 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.13 -0.11 0.06 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.10 0.00 -0.05 0.08 3 6 0.07 0.02 0.05 0.11 -0.03 -0.10 0.00 -0.05 -0.08 4 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 5 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 6 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 7 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 8 1 0.02 0.03 0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 9 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 10 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 11 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 12 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 13 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 14 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 15 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 16 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 17 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 18 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 19 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 20 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 13 14 15 A A A Frequencies -- 569.9143 695.6825 769.0979 Red. masses -- 5.8602 6.8214 1.2592 Frc consts -- 1.1215 1.9451 0.4388 IR Inten -- 3.3510 0.4102 16.2998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 6 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 7 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 8 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 9 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 10 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 11 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 12 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 13 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 14 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 15 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.10 0.25 -0.35 16 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 17 1 -0.07 -0.04 -0.08 -0.03 0.01 0.00 -0.36 0.26 -0.02 18 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 19 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1704 788.7353 824.0992 Red. masses -- 5.5399 1.1473 2.2549 Frc consts -- 1.9765 0.4205 0.9023 IR Inten -- 1.1517 50.1424 16.0383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 5 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 6 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 7 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 8 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 9 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 10 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 11 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 12 1 -0.27 0.13 -0.23 0.40 -0.09 0.25 -0.22 0.16 -0.19 13 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 14 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 15 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 16 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 17 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.11 -0.05 0.00 18 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 19 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 860.8477 862.1714 931.7831 Red. masses -- 1.3658 1.1624 1.6619 Frc consts -- 0.5963 0.5091 0.8502 IR Inten -- 18.4930 13.9751 1.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.05 -0.01 -0.04 -0.11 -0.04 0.03 2 6 0.01 -0.07 0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 3 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.02 0.01 0.08 0.01 4 6 -0.01 0.04 0.04 -0.05 0.01 -0.04 0.11 -0.04 -0.03 5 1 0.01 0.06 -0.02 0.35 -0.05 0.15 0.26 -0.07 0.21 6 1 -0.02 0.05 0.02 0.35 0.05 0.15 -0.26 -0.07 -0.21 7 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 8 1 -0.40 0.26 -0.43 0.35 -0.16 0.35 -0.04 0.01 -0.02 9 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.01 0.02 0.01 10 1 0.39 0.26 0.42 0.36 0.16 0.36 0.04 0.01 0.02 11 1 -0.18 -0.11 -0.14 -0.10 -0.04 -0.11 -0.48 -0.03 -0.27 12 1 0.18 -0.11 0.14 -0.09 0.04 -0.10 0.49 -0.03 0.27 13 6 0.02 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.03 0.06 14 1 0.02 0.02 -0.02 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 15 1 0.01 0.05 -0.03 -0.01 0.14 -0.08 0.04 -0.06 -0.08 16 6 -0.02 0.02 0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 17 1 -0.01 0.02 0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 18 1 -0.01 0.06 0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 19 8 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 20 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5575 958.4832 970.0108 Red. masses -- 1.4368 1.4856 2.0520 Frc consts -- 0.7569 0.8041 1.1376 IR Inten -- 0.0784 0.0000 56.4907 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 -0.01 2 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 0.01 5 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 0.01 0.00 0.00 6 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 -0.01 0.00 0.00 7 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 8 1 0.12 -0.17 0.20 0.02 0.01 -0.01 -0.39 -0.30 0.14 9 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.02 10 1 0.12 0.17 0.20 -0.02 0.01 0.01 0.39 -0.30 -0.14 11 1 0.46 0.05 0.22 0.22 0.02 0.16 0.03 0.01 0.03 12 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 -0.03 0.01 -0.03 13 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 -0.01 14 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 0.04 -0.01 -0.02 15 1 -0.08 0.08 0.03 -0.14 0.04 0.20 -0.02 0.01 0.02 16 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 0.01 17 1 -0.05 0.16 0.00 -0.18 0.05 0.03 -0.04 -0.01 0.02 18 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 0.02 0.01 -0.02 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 25 26 27 A A A Frequencies -- 992.4047 997.4129 1006.3332 Red. masses -- 1.4932 2.3950 1.6743 Frc consts -- 0.8665 1.4038 0.9990 IR Inten -- 0.7627 4.0093 0.6909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 3 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 5 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.01 0.18 0.17 6 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 7 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 8 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 9 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 10 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 11 1 -0.01 0.01 0.05 -0.03 0.13 0.44 0.33 0.02 0.13 12 1 -0.01 -0.01 0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 13 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 14 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 15 1 0.01 0.02 -0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 16 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 17 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 18 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 19 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 20 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 22 1 0.63 0.00 -0.19 -0.12 0.00 0.03 0.00 0.05 0.00 23 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 1036.7794 1043.7088 1049.4092 Red. masses -- 1.1222 1.7903 2.1143 Frc consts -- 0.7107 1.1490 1.3719 IR Inten -- 4.8399 35.4747 12.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 2 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 5 1 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 6 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 7 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 8 1 -0.17 -0.09 0.04 0.41 0.42 -0.21 0.11 -0.04 0.08 9 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 10 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 -0.11 -0.04 -0.08 11 1 0.03 0.01 0.03 0.09 0.03 0.11 -0.14 -0.12 -0.19 12 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 13 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 14 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 15 1 0.01 0.00 -0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 16 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 17 1 0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 18 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 22 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 -0.10 0.00 23 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 31 32 33 A A A Frequencies -- 1064.7089 1091.6420 1111.7220 Red. masses -- 3.9903 2.7103 1.7737 Frc consts -- 2.6651 1.9030 1.2916 IR Inten -- 0.2464 21.4293 15.6186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 2 6 0.04 0.02 0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 3 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 4 6 0.01 0.00 0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 5 1 0.08 -0.14 -0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 6 1 -0.08 -0.14 0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 7 6 0.18 0.02 -0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 8 1 0.38 -0.09 0.09 0.04 0.33 -0.11 0.09 0.13 -0.01 9 6 -0.18 0.02 0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 10 1 -0.38 -0.09 -0.09 0.04 -0.34 -0.11 0.09 -0.13 -0.01 11 1 0.06 0.03 0.02 0.13 0.03 -0.02 -0.15 -0.06 0.37 12 1 -0.06 0.03 -0.02 0.13 -0.03 -0.02 -0.14 0.06 0.37 13 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 14 1 0.03 -0.08 -0.04 0.15 -0.21 -0.12 -0.26 0.34 0.17 15 1 0.08 -0.07 -0.07 -0.18 0.34 0.13 0.12 -0.20 -0.07 16 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 17 1 -0.03 -0.08 0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 18 1 -0.08 -0.07 0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 19 8 -0.13 0.05 0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 22 1 0.00 -0.03 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 23 1 0.00 0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.6953 1141.6714 1167.4058 Red. masses -- 1.3702 1.1135 2.5708 Frc consts -- 1.0504 0.8551 2.0642 IR Inten -- 4.6090 1.6777 184.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.07 0.05 0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 3 6 0.07 -0.05 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 5 1 0.08 -0.11 -0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 6 1 0.08 0.11 -0.09 0.00 0.01 -0.01 -0.01 0.06 -0.03 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 8 1 -0.15 -0.06 -0.03 -0.01 0.01 -0.02 -0.47 -0.38 0.22 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 10 1 -0.15 0.06 -0.03 0.01 0.01 0.02 -0.47 0.38 0.22 11 1 -0.25 -0.06 0.26 -0.05 0.01 0.08 0.06 0.01 -0.07 12 1 -0.25 0.06 0.26 0.05 0.01 -0.08 0.06 -0.01 -0.07 13 6 -0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 0.02 0.00 14 1 0.13 -0.26 -0.11 -0.09 0.42 0.11 -0.05 0.06 0.02 15 1 -0.23 0.33 0.21 0.18 -0.50 -0.11 0.00 0.00 0.03 16 6 -0.05 -0.04 0.00 0.03 0.00 0.06 0.01 -0.02 0.00 17 1 0.13 0.26 -0.11 0.09 0.41 -0.11 -0.05 -0.06 0.02 18 1 -0.23 -0.33 0.21 -0.18 -0.50 0.11 0.00 0.00 0.03 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 -0.03 0.00 0.01 0.00 -0.01 0.00 0.07 0.00 0.04 23 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 37 38 39 A A A Frequencies -- 1173.5370 1190.3180 1192.2738 Red. masses -- 1.2154 1.0331 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0081 0.0070 3.4740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 -0.01 0.01 0.02 0.00 0.01 0.00 3 6 0.00 -0.03 0.03 0.01 0.01 -0.02 0.00 0.01 0.00 4 6 0.00 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 0.30 0.05 -0.31 -0.16 0.01 -0.06 -0.03 6 1 -0.07 -0.61 0.30 -0.05 -0.31 0.16 -0.01 -0.06 0.03 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 0.04 8 1 -0.07 -0.03 0.00 -0.06 -0.03 0.01 0.37 0.39 -0.20 9 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.04 10 1 -0.07 0.03 0.00 0.06 -0.03 -0.01 -0.37 0.39 0.20 11 1 -0.04 -0.04 0.02 0.30 0.00 -0.49 0.03 0.01 -0.05 12 1 -0.04 0.04 0.02 -0.30 0.00 0.49 -0.03 0.01 0.05 13 6 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.03 0.18 0.06 -0.01 0.00 0.00 15 1 -0.05 0.05 0.05 -0.03 0.06 -0.01 -0.01 0.01 0.01 16 6 0.01 0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.03 0.18 -0.06 0.01 0.00 0.00 18 1 -0.05 -0.05 0.05 0.03 0.06 0.01 0.01 0.01 -0.01 19 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.05 0.03 20 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 0.05 -0.03 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 23 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 -0.35 0.00 40 41 42 A A A Frequencies -- 1201.4130 1269.9958 1276.9342 Red. masses -- 1.1078 1.1119 1.5430 Frc consts -- 0.9421 1.0567 1.4824 IR Inten -- 1.8929 15.8618 4.3981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 4 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 6 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 11 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 12 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 13 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 14 1 -0.23 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 15 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.27 16 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 17 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 18 1 -0.19 -0.34 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 19 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 23 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 43 44 45 A A A Frequencies -- 1285.3356 1287.3961 1301.8271 Red. masses -- 1.4472 1.1222 1.5248 Frc consts -- 1.4087 1.0958 1.5225 IR Inten -- 39.2586 2.5177 9.8400 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 0.03 0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 6 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 7 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 8 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.10 0.13 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 10 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.10 0.13 0.08 11 1 0.15 -0.02 -0.17 -0.02 0.00 0.02 -0.08 0.00 0.14 12 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 13 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 15 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 16 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 18 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 23 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 46 47 48 A A A Frequencies -- 1305.4135 1345.4663 1394.5042 Red. masses -- 1.3636 1.8489 4.6161 Frc consts -- 1.3691 1.9720 5.2889 IR Inten -- 2.3113 17.2321 35.6987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 3 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 5 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 6 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 7 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 8 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 9 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 10 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 11 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.21 12 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.21 13 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 14 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 15 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 16 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 17 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 18 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 19 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 23 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1441.6054 1557.3957 1607.2419 Red. masses -- 3.4401 8.7820 7.9796 Frc consts -- 4.2122 12.5499 12.1448 IR Inten -- 1.2820 17.1373 5.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 5 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 6 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 7 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 8 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 9 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.00 0.00 10 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.03 11 1 0.23 -0.06 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 12 1 0.23 0.05 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 13 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 14 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 15 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 16 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 17 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 18 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.06 0.06 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 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 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2028 2661.2384 2675.5177 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5038 25.0307 69.6825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 15 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 16 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 17 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 18 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 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 -0.08 0.00 -0.77 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4893 2737.0321 2738.6004 Red. masses -- 1.0403 1.0583 1.0651 Frc consts -- 4.4667 4.6711 4.7067 IR Inten -- 28.9544 1.0842 25.6004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 0.03 0.04 -0.06 -0.06 -0.07 0.11 6 1 0.00 0.00 -0.01 -0.03 0.04 0.06 0.06 -0.07 -0.11 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 8 1 -0.01 0.01 0.02 -0.04 0.08 0.08 0.09 -0.18 -0.18 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 10 1 -0.01 -0.01 0.02 0.04 0.08 -0.08 -0.09 -0.18 0.18 11 1 0.00 0.00 0.00 0.05 -0.32 0.03 -0.08 0.52 -0.06 12 1 0.00 0.00 0.00 -0.05 -0.32 -0.03 0.08 0.51 0.05 13 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 14 1 0.00 0.00 0.01 -0.03 0.16 -0.43 -0.02 0.09 -0.25 15 1 0.00 0.00 0.00 0.35 0.13 0.15 0.19 0.07 0.08 16 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.01 17 1 0.00 0.00 0.01 0.03 0.16 0.43 0.02 0.10 0.27 18 1 0.00 0.00 0.00 -0.35 0.13 -0.15 -0.21 0.07 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7384 2742.8184 2748.2422 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7459 4.7803 IR Inten -- 39.3383 9.6554 204.8652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.06 0.08 -0.11 -0.02 -0.02 0.03 6 1 0.00 0.00 0.00 0.06 -0.08 -0.11 0.02 -0.02 -0.03 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.03 8 1 0.00 0.00 0.00 -0.07 0.13 0.13 -0.21 0.42 0.43 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 10 1 0.01 0.01 -0.01 -0.06 -0.13 0.13 0.21 0.42 -0.44 11 1 -0.02 0.15 -0.02 -0.09 0.63 -0.07 -0.04 0.29 -0.03 12 1 -0.03 -0.18 -0.02 -0.09 -0.63 -0.07 0.04 0.28 0.03 13 6 0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.04 -0.18 0.50 -0.01 0.04 -0.12 0.00 0.01 -0.04 15 1 -0.40 -0.14 -0.17 0.08 0.03 0.04 0.02 0.01 0.01 16 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.04 0.17 0.48 -0.01 -0.04 -0.12 0.00 0.01 0.04 18 1 -0.38 0.14 -0.16 0.08 -0.03 0.04 -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 -0.01 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 -- 2754.8545 2758.5117 2769.1109 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7975 4.8702 IR Inten -- 198.1732 65.8974 57.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.01 0.00 -0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 5 1 -0.08 -0.09 0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 6 1 -0.08 0.09 0.14 0.28 -0.34 -0.52 -0.28 0.33 0.50 7 6 0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.21 0.44 0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 9 6 0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.21 -0.44 0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 11 1 0.02 -0.15 0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 12 1 0.02 0.15 0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 18 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.909301668.775721815.03672 X 0.99938 0.00000 -0.03515 Y 0.00000 1.00000 -0.00001 Z 0.03515 0.00001 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08148 0.99433 1 imaginary frequencies ignored. Zero-point vibrational energy 469024.6 (Joules/Mol) 112.09958 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 183.01 228.27 262.51 293.48 (Kelvin) 323.38 368.91 517.05 656.43 758.52 769.75 819.98 1000.93 1106.56 1119.61 1134.81 1185.69 1238.57 1240.47 1340.63 1360.44 1379.04 1395.63 1427.85 1435.05 1447.89 1491.69 1501.66 1509.86 1531.88 1570.63 1599.52 1641.20 1642.61 1679.63 1688.46 1712.60 1715.41 1728.56 1827.24 1837.22 1849.31 1852.27 1873.04 1878.20 1935.82 2006.38 2074.15 2240.74 2312.46 3817.36 3828.92 3849.47 3883.96 3937.97 3940.23 3940.43 3946.30 3954.10 3963.62 3968.88 3984.13 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188160 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.295 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.920 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525359D-66 -66.279544 -152.614289 Total V=0 0.776104D+16 15.889920 36.587893 Vib (Bot) 0.119007D-79 -79.924426 -184.032792 Vib (Bot) 1 0.267328D+01 0.427044 0.983306 Vib (Bot) 2 0.160381D+01 0.205154 0.472384 Vib (Bot) 3 0.127478D+01 0.105434 0.242770 Vib (Bot) 4 0.109990D+01 0.041352 0.095217 Vib (Bot) 5 0.976045D+00 -0.010530 -0.024247 Vib (Bot) 6 0.878299D+00 -0.056358 -0.129769 Vib (Bot) 7 0.758850D+00 -0.119844 -0.275951 Vib (Bot) 8 0.510250D+00 -0.292217 -0.672855 Vib (Bot) 9 0.373959D+00 -0.427176 -0.983609 Vib (Bot) 10 0.304146D+00 -0.516919 -1.190249 Vib (Bot) 11 0.297536D+00 -0.526461 -1.212221 Vib (Bot) 12 0.270073D+00 -0.568519 -1.309063 Vib (V=0) 0.175808D+03 2.245038 5.169391 Vib (V=0) 1 0.321964D+01 0.507807 1.169268 Vib (V=0) 2 0.217995D+01 0.338446 0.779300 Vib (V=0) 3 0.186933D+01 0.271685 0.625578 Vib (V=0) 4 0.170821D+01 0.232541 0.535447 Vib (V=0) 5 0.159666D+01 0.203212 0.467914 Vib (V=0) 6 0.151065D+01 0.179163 0.412538 Vib (V=0) 7 0.140876D+01 0.148838 0.342713 Vib (V=0) 8 0.121439D+01 0.084359 0.194243 Vib (V=0) 9 0.112438D+01 0.050912 0.117228 Vib (V=0) 10 0.108524D+01 0.035525 0.081800 Vib (V=0) 11 0.108183D+01 0.034160 0.078655 Vib (V=0) 12 0.106828D+01 0.028684 0.066048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598829D+06 5.777303 13.302731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018703 -0.000034167 0.000045787 2 6 0.000000424 0.000014710 -0.000055671 3 6 0.000023977 0.000018243 0.000002431 4 6 0.000001108 0.000002188 -0.000015722 5 1 -0.000002274 -0.000000663 0.000001953 6 1 -0.000004422 -0.000000412 0.000000237 7 6 -0.000017982 0.000041076 0.000018954 8 1 0.000006034 0.000003682 -0.000007279 9 6 -0.000012001 -0.000044908 0.000003666 10 1 -0.000000318 -0.000000612 -0.000003743 11 1 -0.000008192 -0.000002523 0.000008148 12 1 -0.000011018 0.000007069 0.000003808 13 6 -0.000003587 -0.000002056 0.000000229 14 1 0.000001363 0.000001252 0.000000030 15 1 -0.000000419 0.000000001 -0.000001048 16 6 -0.000001626 0.000001264 -0.000003363 17 1 -0.000001620 -0.000000122 0.000000363 18 1 0.000000978 -0.000000603 0.000001555 19 8 0.000002107 0.000002114 -0.000002037 20 8 0.000005317 -0.000005372 0.000000466 21 6 0.000003242 -0.000000331 0.000001223 22 1 0.000000122 0.000000605 0.000000035 23 1 0.000000083 -0.000000436 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055671 RMS 0.000013852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049066 RMS 0.000005870 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 --- -0.09663 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01950 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03079 0.03240 0.03296 0.03745 0.04073 Eigenvalues --- 0.04608 0.04632 0.05592 0.05696 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10382 0.10587 0.11471 0.14467 0.20081 Eigenvalues --- 0.23766 0.24411 0.24600 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31242 0.32360 Eigenvalues --- 0.32603 0.34189 0.34695 0.38084 0.42073 Eigenvalues --- 0.49366 0.51820 0.57762 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 0.59105 0.59090 -0.15916 0.15656 -0.14135 R1 D60 D58 D67 D63 1 -0.14129 -0.13941 0.13938 0.11096 -0.11092 Angle between quadratic step and forces= 80.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012365 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62353 0.00005 0.00000 0.00007 0.00007 2.62360 R2 2.66062 -0.00001 0.00000 0.00001 0.00001 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04787 -0.00001 0.00000 -0.00002 -0.00002 4.04785 R5 2.05832 0.00001 0.00000 0.00002 0.00002 2.05833 R6 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R7 2.62368 -0.00001 0.00000 -0.00008 -0.00008 2.62360 R8 4.04745 -0.00001 0.00000 0.00040 0.00040 4.04785 R9 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R10 2.85368 0.00001 0.00000 0.00000 0.00000 2.85367 R11 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R12 2.02810 0.00001 0.00000 0.00002 0.00002 2.02812 R13 2.64436 0.00004 0.00000 0.00004 0.00004 2.64440 R14 2.66725 0.00000 0.00000 0.00001 0.00001 2.66726 R15 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R16 2.66729 0.00000 0.00000 -0.00002 -0.00002 2.66726 R17 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R20 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R21 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.74589 0.00001 0.00000 0.00000 0.00000 2.74589 R23 2.74588 0.00001 0.00000 0.00002 0.00002 2.74589 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 A1 2.06027 -0.00001 0.00000 -0.00002 -0.00002 2.06025 A2 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A3 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A4 1.70235 0.00000 0.00000 -0.00008 -0.00008 1.70227 A5 2.09657 0.00000 0.00000 -0.00002 -0.00002 2.09655 A6 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A7 1.71206 0.00000 0.00000 0.00021 0.00021 1.71228 A8 1.66224 0.00000 0.00000 0.00005 0.00005 1.66230 A9 2.01609 0.00000 0.00000 -0.00006 -0.00006 2.01603 A10 1.70233 0.00001 0.00000 -0.00006 -0.00006 1.70227 A11 2.09659 0.00000 0.00000 -0.00004 -0.00004 2.09655 A12 2.09440 0.00000 0.00000 0.00009 0.00009 2.09450 A13 1.71209 0.00000 0.00000 0.00018 0.00018 1.71228 A14 1.66244 0.00000 0.00000 -0.00014 -0.00014 1.66230 A15 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A16 2.06020 0.00001 0.00000 0.00005 0.00005 2.06025 A17 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A18 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A19 1.53312 0.00000 0.00000 0.00002 0.00002 1.53314 A20 1.88248 0.00000 0.00000 0.00006 0.00006 1.88255 A21 1.77878 0.00001 0.00000 0.00009 0.00009 1.77887 A22 2.29955 0.00000 0.00000 -0.00002 -0.00002 2.29954 A23 1.94737 0.00000 0.00000 -0.00005 -0.00005 1.94733 A24 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A25 1.88263 0.00000 0.00000 -0.00009 -0.00009 1.88255 A26 1.53324 0.00000 0.00000 -0.00010 -0.00010 1.53314 A27 1.77889 0.00000 0.00000 -0.00003 -0.00003 1.77887 A28 2.29948 0.00000 0.00000 0.00006 0.00006 2.29954 A29 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A30 1.94728 0.00000 0.00000 0.00004 0.00004 1.94733 A31 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93894 A32 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A33 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A34 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92713 A36 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A37 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A38 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A39 1.87878 0.00000 0.00000 -0.00004 -0.00004 1.87874 A40 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A41 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A42 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A43 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A44 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A45 1.85873 0.00001 0.00000 0.00000 0.00000 1.85873 A46 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A47 1.88611 0.00000 0.00000 0.00001 0.00001 1.88611 A48 1.89742 0.00000 0.00000 0.00000 0.00000 1.89741 A49 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A50 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13616 0.00000 0.00000 -0.00010 -0.00010 -1.13626 D2 -2.95034 0.00000 0.00000 -0.00029 -0.00029 -2.95063 D3 0.61845 0.00000 0.00000 -0.00008 -0.00008 0.61837 D4 1.81396 0.00000 0.00000 -0.00001 -0.00001 1.81394 D5 -0.00022 0.00000 0.00000 -0.00021 -0.00021 -0.00043 D6 -2.71462 0.00000 0.00000 0.00000 0.00000 -2.71462 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.95156 0.00000 0.00000 0.00012 0.00012 2.95167 D9 -2.95157 0.00000 0.00000 -0.00010 -0.00010 -2.95167 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -2.95448 0.00000 0.00000 0.00017 0.00017 -2.95431 D12 0.99917 0.00000 0.00000 0.00016 0.00016 0.99933 D13 -1.00667 0.00000 0.00000 0.00013 0.00013 -1.00654 D14 -0.82488 0.00000 0.00000 0.00018 0.00018 -0.82470 D15 3.12877 0.00000 0.00000 0.00017 0.00017 3.12894 D16 1.12293 0.00000 0.00000 0.00014 0.00014 1.12307 D17 1.21259 0.00000 0.00000 0.00016 0.00016 1.21276 D18 -1.11694 0.00000 0.00000 0.00016 0.00016 -1.11678 D19 -3.12278 0.00000 0.00000 0.00012 0.00012 -3.12265 D20 -0.58840 0.00000 0.00000 -0.00002 -0.00002 -0.58842 D21 -2.76303 0.00000 0.00000 -0.00006 -0.00006 -2.76308 D22 1.51563 0.00000 0.00000 -0.00005 -0.00005 1.51558 D23 1.18893 0.00000 0.00000 -0.00008 -0.00008 1.18885 D24 -0.98570 0.00000 0.00000 -0.00012 -0.00012 -0.98582 D25 -2.99022 0.00000 0.00000 -0.00011 -0.00011 -2.99033 D26 2.96152 0.00001 0.00000 0.00017 0.00017 2.96169 D27 0.78690 0.00000 0.00000 0.00014 0.00014 0.78703 D28 -1.21763 0.00000 0.00000 0.00014 0.00014 -1.21749 D29 1.13624 0.00000 0.00000 0.00001 0.00001 1.13626 D30 -1.81382 0.00000 0.00000 -0.00012 -0.00012 -1.81394 D31 2.95044 0.00001 0.00000 0.00019 0.00019 2.95063 D32 0.00038 0.00000 0.00000 0.00005 0.00005 0.00043 D33 -0.61856 0.00000 0.00000 0.00020 0.00020 -0.61837 D34 2.71456 0.00000 0.00000 0.00006 0.00006 2.71462 D35 -0.99945 0.00000 0.00000 0.00012 0.00012 -0.99933 D36 2.95420 0.00000 0.00000 0.00012 0.00012 2.95431 D37 1.00644 0.00000 0.00000 0.00009 0.00009 1.00654 D38 -3.12907 0.00000 0.00000 0.00013 0.00013 -3.12894 D39 0.82458 0.00000 0.00000 0.00013 0.00013 0.82470 D40 -1.12318 0.00000 0.00000 0.00011 0.00011 -1.12307 D41 1.11661 0.00000 0.00000 0.00017 0.00017 1.11678 D42 -1.21293 0.00000 0.00000 0.00017 0.00017 -1.21276 D43 3.12250 0.00000 0.00000 0.00015 0.00015 3.12265 D44 2.76339 0.00000 0.00000 -0.00031 -0.00031 2.76308 D45 -1.51527 0.00000 0.00000 -0.00031 -0.00031 -1.51558 D46 0.58870 0.00000 0.00000 -0.00028 -0.00028 0.58842 D47 0.98599 0.00000 0.00000 -0.00017 -0.00017 0.98582 D48 2.99051 0.00000 0.00000 -0.00017 -0.00017 2.99033 D49 -1.18870 0.00000 0.00000 -0.00015 -0.00015 -1.18885 D50 -0.78673 0.00000 0.00000 -0.00030 -0.00030 -0.78703 D51 1.21779 0.00000 0.00000 -0.00030 -0.00030 1.21749 D52 -2.96142 0.00000 0.00000 -0.00027 -0.00027 -2.96169 D53 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D54 1.80802 0.00000 0.00000 -0.00037 -0.00037 1.80765 D55 -1.91992 0.00000 0.00000 -0.00010 -0.00010 -1.92002 D56 -1.80740 0.00000 0.00000 -0.00025 -0.00025 -1.80765 D57 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D58 2.55570 0.00000 0.00000 -0.00019 -0.00019 2.55551 D59 1.92006 0.00000 0.00000 -0.00004 -0.00004 1.92002 D60 -2.55527 0.00000 0.00000 -0.00025 -0.00025 -2.55551 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.89180 0.00000 0.00000 0.00010 0.00010 1.89190 D63 -2.77852 0.00000 0.00000 0.00015 0.00015 -2.77837 D64 -0.09651 0.00000 0.00000 0.00000 0.00000 -0.09651 D65 -1.89197 0.00000 0.00000 0.00007 0.00007 -1.89190 D66 0.09654 0.00000 0.00000 -0.00003 -0.00003 0.09651 D67 2.77819 0.00000 0.00000 0.00019 0.00019 2.77837 D68 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D69 2.18087 0.00000 0.00000 0.00023 0.00023 2.18111 D70 -2.08854 0.00000 0.00000 0.00024 0.00024 -2.08831 D71 -2.18133 0.00000 0.00000 0.00022 0.00022 -2.18111 D72 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D73 2.01351 0.00000 0.00000 0.00026 0.00026 2.01377 D74 2.08808 0.00000 0.00000 0.00022 0.00022 2.08831 D75 -2.01404 0.00000 0.00000 0.00027 0.00027 -2.01377 D76 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D77 0.15267 0.00000 0.00000 -0.00001 -0.00001 0.15266 D78 -1.88895 0.00000 0.00000 -0.00001 -0.00001 -1.88896 D79 2.17553 0.00000 0.00000 -0.00002 -0.00002 2.17551 D80 -0.15269 0.00000 0.00000 0.00003 0.00003 -0.15266 D81 1.88894 0.00000 0.00000 0.00002 0.00002 1.88896 D82 -2.17553 0.00000 0.00000 0.00002 0.00002 -2.17551 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-9.894768D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4079 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.142 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1418 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3993 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4114 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4115 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0446 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8882 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1458 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5375 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1248 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.0052 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.094 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2395 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5134 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5362 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1259 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0004 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0956 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2507 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5124 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0407 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.148 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8893 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8412 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8584 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9165 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7547 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5762 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2187 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8669 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8484 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.923 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7503 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.2158 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.5711 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.094 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6428 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8089 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3414 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4172 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.208 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8079 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.0923 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6461 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.416 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2094 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3409 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1296 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1306 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4972 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7141 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.066 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.7139 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0667 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3553 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.0973 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0418 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4345 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9321 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0124 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5361 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0012 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1117 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1127 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0022 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2792 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2483 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6777 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2622 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2654 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3394 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4766 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9959 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9219 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.7129 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3098 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8394 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1205 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.4764 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3273 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.6827 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.0858 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.765 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.1019 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9242 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0479 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0217 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4411 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5327 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2642 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.263 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6648 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2825 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2447 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3535 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9772 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4956 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9063 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.3306 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.8188 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7301 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.493 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.3435 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1075 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.0766 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.774 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.6771 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0093 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.5917 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0034 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5564 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0259 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4309 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 110.0116 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.406 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0011 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.3922 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.1977 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5293 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.402 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5311 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.1784 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0111 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9549 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6648 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.9808 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0149 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3654 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6383 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3957 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0154 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7475 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -108.2288 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 124.6486 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7483 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.2282 -DE/DX = 0.0 ! ! 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 17:08:40 2018.