Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4564. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\exo opt pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 -3.24889 0.97547 -0.22293 C -1.85373 0.97547 -0.22293 C -3.24867 3.39165 -0.22461 C -3.94627 2.18345 -0.22361 H -3.79865 0.02315 -0.22248 H -1.30422 0.02296 -0.22161 H -3.7988 4.34393 -0.22556 H -5.04588 2.18363 -0.22379 C -1.85385 3.39173 -0.22413 H -1.54551 3.92757 0.6492 H -1.54482 3.92613 -1.0981 C -1.15619 2.18322 -0.22293 H -0.53918 2.1834 0.65125 H -0.53768 2.18237 -1.09605 C -0.84403 3.14936 -2.54058 C -3.16975 2.57868 -2.29704 C -2.49776 1.41486 -2.31246 H -0.19344 3.51389 -1.70958 H -4.24704 2.72056 -2.20083 H -2.9121 0.40903 -2.2312 H -0.36232 3.44062 -3.50491 O -1.02142 1.62595 -2.46162 O -2.25114 3.75506 -2.43276 Add virtual bond connecting atoms H18 and H11 Dist= 2.91D+00. Add virtual bond connecting atoms H18 and H14 Dist= 2.85D+00. Add virtual bond connecting atoms O22 and H14 Dist= 2.93D+00. Add virtual bond connecting atoms O23 and H11 Dist= 2.87D+00. The following ModRedundant input section has been read: B 3 16 F B 2 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,12) 1.3947 estimate D2E/DX2 ! ! R6 R(2,17) 2.2302 Frozen ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(3,9) 1.3948 estimate D2E/DX2 ! ! R10 R(3,16) 2.2276 Frozen ! ! R11 R(4,8) 1.0996 estimate D2E/DX2 ! ! R12 R(9,10) 1.07 estimate D2E/DX2 ! ! R13 R(9,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.3954 estimate D2E/DX2 ! ! R15 R(11,18) 1.5395 estimate D2E/DX2 ! ! R16 R(11,23) 1.5197 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(14,18) 1.5059 estimate D2E/DX2 ! ! R20 R(14,22) 1.5519 estimate D2E/DX2 ! ! R21 R(15,18) 1.1166 estimate D2E/DX2 ! ! R22 R(15,21) 1.1166 estimate D2E/DX2 ! ! R23 R(15,22) 1.5357 estimate D2E/DX2 ! ! R24 R(15,23) 1.5357 estimate D2E/DX2 ! ! R25 R(16,17) 1.344 estimate D2E/DX2 ! ! R26 R(16,19) 1.0909 estimate D2E/DX2 ! ! R27 R(16,23) 1.4987 estimate D2E/DX2 ! ! R28 R(17,20) 1.0909 estimate D2E/DX2 ! ! R29 R(17,22) 1.4988 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,12) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,12) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,9) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,9) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(3,9,10) 106.7665 estimate D2E/DX2 ! ! A14 A(3,9,11) 106.7717 estimate D2E/DX2 ! ! A15 A(3,9,12) 119.994 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.794 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7888 estimate D2E/DX2 ! ! A19 A(9,11,18) 116.3728 estimate D2E/DX2 ! ! A20 A(9,11,23) 121.7958 estimate D2E/DX2 ! ! A21 A(18,11,23) 91.6622 estimate D2E/DX2 ! ! A22 A(2,12,9) 119.9942 estimate D2E/DX2 ! ! A23 A(2,12,13) 106.771 estimate D2E/DX2 ! ! A24 A(2,12,14) 106.7628 estimate D2E/DX2 ! ! A25 A(9,12,13) 106.7894 estimate D2E/DX2 ! ! A26 A(9,12,14) 106.7975 estimate D2E/DX2 ! ! A27 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A28 A(12,14,18) 117.6372 estimate D2E/DX2 ! ! A29 A(12,14,22) 122.5564 estimate D2E/DX2 ! ! A30 A(18,14,22) 91.7061 estimate D2E/DX2 ! ! A31 A(18,15,21) 107.8319 estimate D2E/DX2 ! ! A32 A(18,15,22) 110.6643 estimate D2E/DX2 ! ! A33 A(18,15,23) 110.6623 estimate D2E/DX2 ! ! A34 A(21,15,22) 110.6696 estimate D2E/DX2 ! ! A35 A(21,15,23) 110.673 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.3677 estimate D2E/DX2 ! ! A37 A(17,16,19) 127.4035 estimate D2E/DX2 ! ! A38 A(17,16,23) 111.8518 estimate D2E/DX2 ! ! A39 A(19,16,23) 120.7447 estimate D2E/DX2 ! ! A40 A(16,17,20) 127.4219 estimate D2E/DX2 ! ! A41 A(16,17,22) 111.8196 estimate D2E/DX2 ! ! A42 A(20,17,22) 120.7585 estimate D2E/DX2 ! ! A43 A(11,18,14) 82.778 estimate D2E/DX2 ! ! A44 A(11,18,15) 82.6206 estimate D2E/DX2 ! ! A45 A(14,18,15) 83.1864 estimate D2E/DX2 ! ! A46 A(14,22,15) 69.7312 estimate D2E/DX2 ! ! A47 A(14,22,17) 105.6621 estimate D2E/DX2 ! ! A48 A(15,22,17) 104.9874 estimate D2E/DX2 ! ! A49 A(11,23,15) 71.3493 estimate D2E/DX2 ! ! A50 A(11,23,16) 107.0793 estimate D2E/DX2 ! ! A51 A(15,23,16) 104.9736 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 121.4291 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -121.5468 estimate D2E/DX2 ! ! D12 D(6,2,12,9) -179.9777 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -58.4918 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 58.5323 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D17 D(9,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(9,3,4,8) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -121.4751 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 121.4987 estimate D2E/DX2 ! ! D21 D(4,3,9,12) 0.0131 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 58.5123 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -58.5139 estimate D2E/DX2 ! ! D24 D(7,3,9,12) -179.9995 estimate D2E/DX2 ! ! D25 D(3,9,11,18) -150.8914 estimate D2E/DX2 ! ! D26 D(3,9,11,23) -40.6815 estimate D2E/DX2 ! ! D27 D(10,9,11,18) 93.8873 estimate D2E/DX2 ! ! D28 D(10,9,11,23) -155.9028 estimate D2E/DX2 ! ! D29 D(12,9,11,18) -21.3755 estimate D2E/DX2 ! ! D30 D(12,9,11,23) 88.8344 estimate D2E/DX2 ! ! D31 D(3,9,12,2) 0.0341 estimate D2E/DX2 ! ! D32 D(3,9,12,13) -121.4428 estimate D2E/DX2 ! ! D33 D(3,9,12,14) 121.507 estimate D2E/DX2 ! ! D34 D(10,9,12,2) 121.5087 estimate D2E/DX2 ! ! D35 D(10,9,12,13) 0.0318 estimate D2E/DX2 ! ! D36 D(10,9,12,14) -117.0184 estimate D2E/DX2 ! ! D37 D(11,9,12,2) -121.443 estimate D2E/DX2 ! ! D38 D(11,9,12,13) 117.0801 estimate D2E/DX2 ! ! D39 D(11,9,12,14) 0.0298 estimate D2E/DX2 ! ! D40 D(9,11,18,14) 28.0339 estimate D2E/DX2 ! ! D41 D(9,11,18,15) 112.0542 estimate D2E/DX2 ! ! D42 D(23,11,18,14) -99.0324 estimate D2E/DX2 ! ! D43 D(23,11,18,15) -15.0121 estimate D2E/DX2 ! ! D44 D(9,11,23,15) -111.3733 estimate D2E/DX2 ! ! D45 D(9,11,23,16) -10.9119 estimate D2E/DX2 ! ! D46 D(18,11,23,15) 11.3684 estimate D2E/DX2 ! ! D47 D(18,11,23,16) 111.8298 estimate D2E/DX2 ! ! D48 D(2,12,14,18) 151.6031 estimate D2E/DX2 ! ! D49 D(2,12,14,22) 39.6296 estimate D2E/DX2 ! ! D50 D(9,12,14,18) 22.0871 estimate D2E/DX2 ! ! D51 D(9,12,14,22) -89.8864 estimate D2E/DX2 ! ! D52 D(13,12,14,18) -93.175 estimate D2E/DX2 ! ! D53 D(13,12,14,22) 154.8515 estimate D2E/DX2 ! ! D54 D(12,14,18,11) -28.3557 estimate D2E/DX2 ! ! D55 D(12,14,18,15) -111.7379 estimate D2E/DX2 ! ! D56 D(22,14,18,11) 100.202 estimate D2E/DX2 ! ! D57 D(22,14,18,15) 16.8198 estimate D2E/DX2 ! ! D58 D(12,14,22,15) 111.8565 estimate D2E/DX2 ! ! D59 D(12,14,22,17) 11.3256 estimate D2E/DX2 ! ! D60 D(18,14,22,15) -12.8669 estimate D2E/DX2 ! ! D61 D(18,14,22,17) -113.3978 estimate D2E/DX2 ! ! D62 D(21,15,18,11) 137.067 estimate D2E/DX2 ! ! D63 D(21,15,18,14) -139.3747 estimate D2E/DX2 ! ! D64 D(22,15,18,11) -101.7609 estimate D2E/DX2 ! ! D65 D(22,15,18,14) -18.2025 estimate D2E/DX2 ! ! D66 D(23,15,18,11) 15.892 estimate D2E/DX2 ! ! D67 D(23,15,18,14) 99.4503 estimate D2E/DX2 ! ! D68 D(18,15,22,14) 18.7146 estimate D2E/DX2 ! ! D69 D(18,15,22,17) 120.1962 estimate D2E/DX2 ! ! D70 D(21,15,22,14) 138.1922 estimate D2E/DX2 ! ! D71 D(21,15,22,17) -120.3261 estimate D2E/DX2 ! ! D72 D(23,15,22,14) -101.5387 estimate D2E/DX2 ! ! D73 D(23,15,22,17) -0.057 estimate D2E/DX2 ! ! D74 D(18,15,23,11) -16.8785 estimate D2E/DX2 ! ! D75 D(18,15,23,16) -120.2106 estimate D2E/DX2 ! ! D76 D(21,15,23,11) -136.357 estimate D2E/DX2 ! ! D77 D(21,15,23,16) 120.3109 estimate D2E/DX2 ! ! D78 D(22,15,23,11) 103.3761 estimate D2E/DX2 ! ! D79 D(22,15,23,16) 0.0439 estimate D2E/DX2 ! ! D80 D(19,16,17,20) -0.0188 estimate D2E/DX2 ! ! D81 D(19,16,17,22) 179.9795 estimate D2E/DX2 ! ! D82 D(23,16,17,20) 179.9769 estimate D2E/DX2 ! ! D83 D(23,16,17,22) -0.0248 estimate D2E/DX2 ! ! D84 D(17,16,23,11) -74.6976 estimate D2E/DX2 ! ! D85 D(17,16,23,15) -0.0132 estimate D2E/DX2 ! ! D86 D(19,16,23,11) 105.2984 estimate D2E/DX2 ! ! D87 D(19,16,23,15) 179.9828 estimate D2E/DX2 ! ! D88 D(16,17,22,14) 72.7508 estimate D2E/DX2 ! ! D89 D(16,17,22,15) 0.0519 estimate D2E/DX2 ! ! D90 D(20,17,22,14) -107.2508 estimate D2E/DX2 ! ! D91 D(20,17,22,15) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248892 0.975471 -0.222928 2 6 0 -1.853732 0.975471 -0.222928 3 6 0 -3.248673 3.391653 -0.224606 4 6 0 -3.946274 2.183447 -0.223610 5 1 0 -3.798651 0.023154 -0.222478 6 1 0 -1.304224 0.022958 -0.221613 7 1 0 -3.798795 4.343934 -0.225559 8 1 0 -5.045878 2.183630 -0.223790 9 6 0 -1.853848 3.391731 -0.224127 10 1 0 -1.545514 3.927567 0.649205 11 1 0 -1.544821 3.926126 -1.098097 12 6 0 -1.156194 2.183222 -0.222928 13 1 0 -0.539180 2.183403 0.651253 14 1 0 -0.537679 2.182368 -1.096048 15 6 0 -0.844033 3.149363 -2.540580 16 6 0 -3.169746 2.578685 -2.297036 17 6 0 -2.497756 1.414858 -2.312461 18 1 0 -0.193442 3.513891 -1.709579 19 1 0 -4.247045 2.720563 -2.200827 20 1 0 -2.912101 0.409034 -2.231203 21 1 0 -0.362315 3.440619 -3.504915 22 8 0 -1.021421 1.625952 -2.461622 23 8 0 -2.251140 3.755065 -2.432762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.790065 2.416260 1.394825 2.416236 3.889675 10 H 3.518094 3.093621 1.987839 3.093124 4.591395 11 H 3.517975 3.093173 1.987904 3.093322 4.591259 12 C 2.416205 1.394712 2.416356 2.790080 3.412986 13 H 3.092868 1.987798 3.093275 3.517624 4.006774 14 H 3.093480 1.987696 3.093747 3.518475 4.007402 15 C 3.985055 3.334188 3.347347 3.990645 4.886363 16 C 2.622686 2.933277 2.227580 2.249067 3.351127 17 C 2.263495 2.230241 2.971655 2.655603 2.827931 18 H 4.241402 3.377910 3.399195 4.249934 5.233952 19 H 2.820237 3.561653 2.313559 2.070831 3.375046 20 H 2.113633 2.339692 3.610502 2.872017 2.229316 21 H 5.018040 4.367232 4.369655 5.019184 5.853364 22 O 3.224361 2.475402 3.616987 3.724817 3.910976 23 O 3.688498 3.573156 2.450121 3.197470 4.605139 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 3.413316 2.165528 3.412999 0.000000 10 H 4.007808 2.452723 4.006993 1.070000 0.000000 11 H 4.007597 2.452812 4.007257 1.070000 1.747303 12 C 2.165330 3.413506 3.889684 1.395427 1.988700 13 H 2.452491 4.007715 4.590864 1.988642 2.013658 14 H 2.452607 4.008116 4.591807 1.988744 2.665963 15 C 3.919667 3.939155 4.894452 2.538586 3.357440 16 C 3.784084 2.793353 2.823878 2.586423 3.624631 17 C 2.780926 3.824571 3.383265 2.946826 3.998992 18 H 3.954048 3.986208 5.246266 2.231242 2.750107 19 H 4.455845 2.595754 2.198887 3.175720 4.108261 20 H 2.602455 4.504694 3.425186 3.747630 4.748093 21 H 4.831943 4.835240 5.855046 3.604251 4.346699 22 O 2.768972 4.483437 4.638443 2.969393 3.905042 23 O 4.440096 2.759302 3.893523 2.273306 3.166415 11 12 13 14 15 11 H 0.000000 12 C 1.988635 0.000000 13 H 2.666200 1.070000 0.000000 14 H 2.013711 1.070000 1.747303 0.000000 15 C 1.781915 2.530293 3.348703 1.765107 0.000000 16 C 2.427640 2.917654 3.970962 2.920140 2.407059 17 C 2.947751 2.599292 3.634596 2.431180 2.407353 18 H 1.539504 2.215334 2.731897 1.505946 1.116562 19 H 3.157754 3.708662 4.708626 3.907631 3.446708 20 H 3.939965 3.203766 4.133726 3.173510 3.447031 21 H 2.725217 3.603155 4.345758 2.723341 1.116613 22 O 2.724693 2.310944 3.198953 1.551901 1.535735 23 O 1.519697 2.924545 3.861616 2.682560 1.535725 16 17 18 19 20 16 C 0.000000 17 C 1.343987 0.000000 18 H 3.174603 3.174787 0.000000 19 H 1.090852 2.185713 4.159614 0.000000 20 H 2.185887 1.090855 4.159728 2.669488 0.000000 21 H 3.175464 3.175810 1.804749 4.160559 4.161040 22 O 2.355863 1.498792 2.194410 3.416261 2.260233 23 O 1.498709 2.356239 2.194375 2.260005 3.416638 21 22 23 21 H 0.000000 22 O 2.194515 0.000000 23 O 2.194549 2.458895 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.819989 0.739069 -0.348282 2 6 0 0.943979 1.385526 0.524170 3 6 0 0.997972 -1.401678 0.412919 4 6 0 1.847079 -0.654392 -0.403776 5 1 0 2.488967 1.328135 -0.992186 6 1 0 0.923408 2.484105 0.568238 7 1 0 1.019261 -2.500342 0.368652 8 1 0 2.537323 -1.164060 -1.091475 9 6 0 0.122481 -0.755453 1.285527 10 1 0 0.358440 -1.099873 2.270717 11 1 0 -0.865086 -1.073251 1.023584 12 6 0 0.095763 0.638599 1.341393 13 1 0 0.320445 0.911816 2.351230 14 1 0 -0.903726 0.938452 1.104730 15 6 0 -2.051387 -0.039622 0.187209 16 6 0 -0.226702 -0.615092 -1.273369 17 6 0 -0.264123 0.727716 -1.231321 18 1 0 -2.001784 -0.073061 1.302168 19 1 0 0.468906 -1.241355 -1.833621 20 1 0 0.394590 1.425780 -1.749750 21 1 0 -3.128078 -0.060675 -0.107948 22 8 0 -1.367258 1.226881 -0.347972 23 8 0 -1.298113 -1.229845 -0.424673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8789787 1.4036467 1.2752279 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 400.0520353660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224979389314 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 1.0059 ********************************************************************** 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 -- -1.22221 -1.07783 -1.04397 -1.03726 -0.96693 Alpha occ. eigenvalues -- -0.91296 -0.88554 -0.82187 -0.77470 -0.74212 Alpha occ. eigenvalues -- -0.70039 -0.66082 -0.62229 -0.59747 -0.57369 Alpha occ. eigenvalues -- -0.55346 -0.55157 -0.52742 -0.51322 -0.51027 Alpha occ. eigenvalues -- -0.49137 -0.48350 -0.47699 -0.45315 -0.42347 Alpha occ. eigenvalues -- -0.42125 -0.38791 -0.36749 -0.30103 -0.29907 Alpha virt. eigenvalues -- 0.00851 0.03731 0.04746 0.05720 0.07706 Alpha virt. eigenvalues -- 0.09033 0.13581 0.15878 0.16107 0.16288 Alpha virt. eigenvalues -- 0.17138 0.18831 0.19039 0.19510 0.19876 Alpha virt. eigenvalues -- 0.20653 0.20932 0.21180 0.21437 0.21475 Alpha virt. eigenvalues -- 0.22884 0.23147 0.23278 0.23913 0.25574 Alpha virt. eigenvalues -- 0.26225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.233406 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.018426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.015611 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.234959 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858932 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868308 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.868589 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858622 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.364066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851516 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.781506 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360981 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851366 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.785461 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.815946 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.024444 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.026845 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857839 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.806494 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.807865 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867634 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.420783 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.420401 Mulliken charges: 1 1 C -0.233406 2 C -0.018426 3 C -0.015611 4 C -0.234959 5 H 0.141068 6 H 0.131692 7 H 0.131411 8 H 0.141378 9 C -0.364066 10 H 0.148484 11 H 0.218494 12 C -0.360981 13 H 0.148634 14 H 0.214539 15 C 0.184054 16 C -0.024444 17 C -0.026845 18 H 0.142161 19 H 0.193506 20 H 0.192135 21 H 0.132366 22 O -0.420783 23 O -0.420401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092338 2 C 0.113266 3 C 0.115800 4 C -0.093581 9 C 0.002912 12 C 0.002192 15 C 0.458581 16 C 0.169062 17 C 0.165290 22 O -0.420783 23 O -0.420401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2798 Y= -0.0799 Z= 0.8757 Tot= 0.9228 N-N= 4.000520353660D+02 E-N=-7.229591884845D+02 KE=-3.789251481993D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036013801 -0.054179340 0.038102446 2 6 -0.085443788 -0.088307176 0.023630757 3 6 -0.118326358 -0.029225563 0.025288719 4 6 -0.028520760 0.057473856 0.038541991 5 1 0.002073389 0.005319937 0.002063409 6 1 -0.001469053 0.003727283 0.000604916 7 1 0.002508785 -0.003174715 0.000559206 8 1 0.005528505 -0.000864189 0.002095969 9 6 -0.005368659 0.090481461 0.074561551 10 1 0.010984029 0.028277921 0.024742162 11 1 0.017243158 0.059725213 0.019791208 12 6 0.075807727 -0.050499736 0.071017671 13 1 0.029961439 -0.004582362 0.024749549 14 1 0.057823316 -0.016588755 0.019011954 15 6 -0.020915483 -0.011871347 -0.079708923 16 6 0.024219134 0.032359794 -0.054069428 17 6 0.040239223 0.005213693 -0.050716605 18 1 0.002014058 0.001520343 -0.012441935 19 1 0.009765510 0.014687907 -0.022788693 20 1 0.017959290 0.001958177 -0.020679554 21 1 -0.015890737 -0.009318129 0.004581134 22 8 -0.050476400 0.024492256 -0.059730387 23 8 -0.005730125 -0.056626531 -0.069207117 ------------------------------------------------------------------- Cartesian Forces: Max 0.118326358 RMS 0.040560882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114269458 RMS 0.027290793 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01131 0.01237 0.01951 0.02154 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.02157 0.02293 Eigenvalues --- 0.02734 0.02823 0.03130 0.04158 0.04420 Eigenvalues --- 0.04827 0.05191 0.05402 0.05722 0.06208 Eigenvalues --- 0.06534 0.06900 0.07219 0.07224 0.07808 Eigenvalues --- 0.08422 0.09177 0.12833 0.14038 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16904 0.19262 0.19736 0.22000 0.23684 Eigenvalues --- 0.24833 0.27685 0.29593 0.31156 0.31910 Eigenvalues --- 0.31956 0.33709 0.33720 0.33725 0.33726 Eigenvalues --- 0.34714 0.34714 0.37230 0.37230 0.37883 Eigenvalues --- 0.41742 0.43525 0.46447 0.46458 0.46494 Eigenvalues --- 0.511071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.14417154D-01 EMin= 1.13103033D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.05437343 RMS(Int)= 0.00129574 Iteration 2 RMS(Cart)= 0.00179680 RMS(Int)= 0.00050860 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00050860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050860 Iteration 1 RMS(Cart)= 0.00018664 RMS(Int)= 0.00004193 Iteration 2 RMS(Cart)= 0.00002094 RMS(Int)= 0.00004399 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00004450 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01603 0.00000 -0.01564 -0.01587 2.62061 R2 2.63584 0.04501 0.00000 0.02748 0.02705 2.66289 R3 2.07796 -0.00564 0.00000 -0.00528 -0.00528 2.07268 R4 2.07805 -0.00396 0.00000 -0.00371 -0.00371 2.07434 R5 2.63562 0.11427 0.00000 0.08999 0.09009 2.72572 R6 4.21454 0.10512 0.00000 0.00000 0.00000 4.21454 R7 2.63643 -0.01455 0.00000 -0.01436 -0.01456 2.62187 R8 2.07825 -0.00400 0.00000 -0.00375 -0.00375 2.07450 R9 2.63584 0.11299 0.00000 0.08912 0.08923 2.72507 R10 4.20952 0.10668 0.00000 0.00000 0.00000 4.20952 R11 2.07795 -0.00553 0.00000 -0.00517 -0.00517 2.07278 R12 2.02201 0.03752 0.00000 0.03301 0.03301 2.05502 R13 2.02201 0.08394 0.00000 0.07576 0.07479 2.09680 R14 2.63697 0.10621 0.00000 0.10177 0.10195 2.73892 R15 2.90924 0.03869 0.00000 0.05322 0.05347 2.96271 R16 2.87181 0.03754 0.00000 0.04768 0.04646 2.91827 R17 2.02201 0.03750 0.00000 0.03299 0.03299 2.05500 R18 2.02201 0.07803 0.00000 0.06954 0.06871 2.09072 R19 2.84583 0.03976 0.00000 0.05437 0.05456 2.90039 R20 2.93267 0.03099 0.00000 0.03798 0.03696 2.96963 R21 2.11000 0.03880 0.00000 0.04441 0.04462 2.15461 R22 2.11009 -0.01324 0.00000 -0.01281 -0.01281 2.09728 R23 2.90212 -0.02417 0.00000 -0.02667 -0.02712 2.87499 R24 2.90210 -0.02346 0.00000 -0.02615 -0.02667 2.87543 R25 2.53977 0.03888 0.00000 0.02609 0.02656 2.56633 R26 2.06141 -0.00974 0.00000 -0.00896 -0.00896 2.05245 R27 2.83215 -0.07007 0.00000 -0.06843 -0.06839 2.76376 R28 2.06142 -0.01017 0.00000 -0.00935 -0.00935 2.05207 R29 2.83231 -0.06761 0.00000 -0.06514 -0.06503 2.76728 A1 2.09437 0.00790 0.00000 0.00048 -0.00061 2.09376 A2 2.09435 -0.00305 0.00000 0.00100 0.00146 2.09581 A3 2.09447 -0.00485 0.00000 -0.00148 -0.00102 2.09345 A4 2.09406 -0.01170 0.00000 -0.01730 -0.01736 2.07670 A5 2.09455 0.02462 0.00000 0.03625 0.03564 2.13019 A6 2.09458 -0.01294 0.00000 -0.01900 -0.01910 2.07548 A7 2.09411 -0.01202 0.00000 -0.01791 -0.01798 2.07613 A8 2.09448 0.02524 0.00000 0.03748 0.03692 2.13140 A9 2.09459 -0.01323 0.00000 -0.01958 -0.01971 2.07488 A10 2.09440 0.00880 0.00000 0.00179 0.00072 2.09512 A11 2.09453 -0.00530 0.00000 -0.00214 -0.00170 2.09283 A12 2.09426 -0.00350 0.00000 0.00034 0.00080 2.09505 A13 1.86343 0.00502 0.00000 0.01220 0.01288 1.87630 A14 1.86352 0.03809 0.00000 0.03229 0.03097 1.89449 A15 2.09429 -0.03443 0.00000 -0.04005 -0.03963 2.05466 A16 1.91063 -0.01102 0.00000 -0.01519 -0.01497 1.89566 A17 1.86391 0.02169 0.00000 0.02659 0.02618 1.89009 A18 1.86382 -0.01944 0.00000 -0.01630 -0.01566 1.84816 A19 2.03109 0.01249 0.00000 0.01845 0.01815 2.04924 A20 2.12574 0.01815 0.00000 0.01407 0.01274 2.13848 A21 1.59981 -0.02879 0.00000 -0.03886 -0.03780 1.56201 A22 2.09429 -0.03215 0.00000 -0.03602 -0.03561 2.05868 A23 1.86350 0.00449 0.00000 0.01089 0.01145 1.87495 A24 1.86336 0.03629 0.00000 0.02971 0.02854 1.89191 A25 1.86383 0.02118 0.00000 0.02627 0.02590 1.88973 A26 1.86397 -0.01898 0.00000 -0.01693 -0.01643 1.84753 A27 1.91063 -0.01101 0.00000 -0.01444 -0.01417 1.89647 A28 2.05316 0.01394 0.00000 0.02083 0.02057 2.07373 A29 2.13901 0.01710 0.00000 0.01130 0.01007 2.14908 A30 1.60057 -0.02877 0.00000 -0.03805 -0.03708 1.56349 A31 1.88202 0.01684 0.00000 0.02880 0.02916 1.91118 A32 1.93146 -0.01105 0.00000 -0.01489 -0.01504 1.91642 A33 1.93142 -0.00868 0.00000 -0.01189 -0.01211 1.91932 A34 1.93155 -0.00636 0.00000 -0.00637 -0.00608 1.92547 A35 1.93161 -0.00811 0.00000 -0.00912 -0.00883 1.92278 A36 1.85647 0.01663 0.00000 0.01236 0.01189 1.86836 A37 2.22361 0.01751 0.00000 0.02443 0.02418 2.24779 A38 1.95218 0.00000 0.00000 -0.00057 -0.00103 1.95116 A39 2.10739 -0.01750 0.00000 -0.02385 -0.02404 2.08335 A40 2.22393 0.01718 0.00000 0.02370 0.02340 2.24733 A41 1.95162 0.00119 0.00000 0.00164 0.00118 1.95280 A42 2.10763 -0.01838 0.00000 -0.02533 -0.02557 2.08207 A43 1.44475 0.01241 0.00000 0.00385 0.00342 1.44817 A44 1.44200 0.01130 0.00000 0.01612 0.01530 1.45730 A45 1.45188 0.01226 0.00000 0.01731 0.01645 1.46833 A46 1.21704 0.02893 0.00000 0.03760 0.03766 1.25470 A47 1.84415 -0.01783 0.00000 -0.04062 -0.04172 1.80243 A48 1.83238 -0.00964 0.00000 -0.00792 -0.00745 1.82493 A49 1.24528 0.02682 0.00000 0.03481 0.03482 1.28010 A50 1.86889 -0.01896 0.00000 -0.04334 -0.04447 1.82441 A51 1.83214 -0.00819 0.00000 -0.00553 -0.00497 1.82717 D1 3.14078 0.00699 0.00000 0.01154 0.01233 -3.13008 D2 0.00056 0.02654 0.00000 0.05405 0.05482 0.05539 D3 -0.00091 -0.00289 0.00000 -0.00750 -0.00727 -0.00818 D4 -3.14112 0.01666 0.00000 0.03501 0.03523 -3.10589 D5 0.00026 0.00025 0.00000 0.00035 0.00030 0.00056 D6 3.14140 -0.00995 0.00000 -0.01907 -0.01962 3.12179 D7 -3.14124 0.01013 0.00000 0.01939 0.01987 -3.12137 D8 -0.00010 -0.00007 0.00000 -0.00002 -0.00004 -0.00014 D9 -0.00099 -0.02682 0.00000 -0.05447 -0.05413 -0.05512 D10 2.11934 -0.01701 0.00000 -0.03499 -0.03486 2.08448 D11 -2.12139 -0.00967 0.00000 -0.03169 -0.03099 -2.15238 D12 -3.14120 -0.00726 0.00000 -0.01196 -0.01166 3.13032 D13 -1.02087 0.00254 0.00000 0.00753 0.00761 -1.01327 D14 1.02158 0.00989 0.00000 0.01083 0.01147 1.03306 D15 3.14116 -0.00747 0.00000 -0.01188 -0.01268 3.12848 D16 0.00001 0.00273 0.00000 0.00753 0.00726 0.00727 D17 -0.00066 -0.02673 0.00000 -0.05428 -0.05511 -0.05576 D18 3.14138 -0.01653 0.00000 -0.03487 -0.03517 3.10622 D19 -2.12014 0.01706 0.00000 0.03561 0.03554 -2.08460 D20 2.12055 0.00857 0.00000 0.03126 0.03057 2.15112 D21 0.00023 0.02641 0.00000 0.05382 0.05350 0.05373 D22 1.02123 -0.00220 0.00000 -0.00680 -0.00686 1.01437 D23 -1.02126 -0.01069 0.00000 -0.01115 -0.01183 -1.03309 D24 -3.14158 0.00715 0.00000 0.01141 0.01111 -3.13048 D25 -2.63355 0.03179 0.00000 0.04957 0.05009 -2.58346 D26 -0.71003 0.01578 0.00000 0.02142 0.02202 -0.68800 D27 1.63864 0.01111 0.00000 0.02565 0.02603 1.66467 D28 -2.72102 -0.00490 0.00000 -0.00250 -0.00204 -2.72306 D29 -0.37307 0.00155 0.00000 0.01076 0.01105 -0.36202 D30 1.55045 -0.01446 0.00000 -0.01739 -0.01702 1.53344 D31 0.00060 0.00034 0.00000 0.00053 0.00048 0.00108 D32 -2.11958 -0.00125 0.00000 -0.01138 -0.01144 -2.13101 D33 2.12070 0.01039 0.00000 0.00069 0.00056 2.12126 D34 2.12073 0.00148 0.00000 0.01164 0.01165 2.13238 D35 0.00056 -0.00011 0.00000 -0.00027 -0.00027 0.00029 D36 -2.04236 0.01153 0.00000 0.01180 0.01173 -2.03063 D37 -2.11958 -0.01014 0.00000 -0.00083 -0.00076 -2.12034 D38 2.04343 -0.01173 0.00000 -0.01274 -0.01268 2.03075 D39 0.00052 -0.00009 0.00000 -0.00067 -0.00068 -0.00016 D40 0.48928 0.00355 0.00000 -0.01110 -0.01179 0.47749 D41 1.95571 0.01325 0.00000 0.00418 0.00277 1.95848 D42 -1.72844 -0.00465 0.00000 -0.01043 -0.00981 -1.73825 D43 -0.26201 0.00506 0.00000 0.00485 0.00476 -0.25725 D44 -1.94383 -0.00176 0.00000 0.00060 0.00108 -1.94275 D45 -0.19045 0.00150 0.00000 0.01573 0.01565 -0.17480 D46 0.19842 0.00001 0.00000 0.00046 0.00061 0.19903 D47 1.95180 0.00327 0.00000 0.01559 0.01518 1.96698 D48 2.64597 -0.02960 0.00000 -0.04564 -0.04606 2.59991 D49 0.69167 -0.01467 0.00000 -0.01873 -0.01918 0.67249 D50 0.38549 -0.00130 0.00000 -0.00971 -0.00994 0.37555 D51 -1.56881 0.01363 0.00000 0.01720 0.01694 -1.55187 D52 -1.62621 -0.01050 0.00000 -0.02425 -0.02458 -1.65079 D53 2.70267 0.00443 0.00000 0.00265 0.00230 2.70497 D54 -0.49490 -0.00469 0.00000 0.00924 0.00994 -0.48496 D55 -1.95019 -0.01343 0.00000 -0.00473 -0.00335 -1.95354 D56 1.74885 0.00253 0.00000 0.00609 0.00552 1.75437 D57 0.29356 -0.00622 0.00000 -0.00788 -0.00777 0.28579 D58 1.95226 0.00378 0.00000 0.00345 0.00309 1.95535 D59 0.19767 0.00223 0.00000 -0.00921 -0.00899 0.18868 D60 -0.22457 0.00070 0.00000 0.00174 0.00160 -0.22297 D61 -1.97917 -0.00084 0.00000 -0.01092 -0.01047 -1.98964 D62 2.39227 -0.00453 0.00000 0.00111 0.00114 2.39341 D63 -2.43255 0.00542 0.00000 0.00128 0.00129 -2.43125 D64 -1.77606 -0.00831 0.00000 0.00259 0.00289 -1.77318 D65 -0.31769 0.00164 0.00000 0.00276 0.00304 -0.31465 D66 0.27737 -0.00004 0.00000 0.00118 0.00094 0.27830 D67 1.73574 0.00992 0.00000 0.00136 0.00109 1.73682 D68 0.32663 -0.00366 0.00000 -0.00476 -0.00474 0.32189 D69 2.09782 -0.01416 0.00000 -0.03879 -0.03979 2.05803 D70 2.41191 0.00612 0.00000 0.01746 0.01797 2.42988 D71 -2.10009 -0.00437 0.00000 -0.01657 -0.01707 -2.11716 D72 -1.77218 0.00289 0.00000 0.01041 0.01110 -1.76109 D73 -0.00099 -0.00760 0.00000 -0.02363 -0.02395 -0.02494 D74 -0.29459 0.00227 0.00000 0.00116 0.00114 -0.29344 D75 -2.09807 0.01507 0.00000 0.03932 0.04031 -2.05776 D76 -2.37988 -0.00791 0.00000 -0.02124 -0.02170 -2.40158 D77 2.09982 0.00489 0.00000 0.01693 0.01747 2.11729 D78 1.80425 -0.00581 0.00000 -0.01596 -0.01659 1.78767 D79 0.00077 0.00698 0.00000 0.02221 0.02258 0.02335 D80 -0.00033 0.00016 0.00000 -0.00006 -0.00005 -0.00038 D81 3.14123 -0.02397 0.00000 -0.04790 -0.04877 3.09247 D82 3.14119 0.02295 0.00000 0.04516 0.04609 -3.09591 D83 -0.00043 -0.00118 0.00000 -0.00268 -0.00263 -0.00307 D84 -1.30372 -0.02666 0.00000 -0.04001 -0.03972 -1.34344 D85 -0.00023 -0.00379 0.00000 -0.01271 -0.01288 -0.01311 D86 1.83780 -0.00559 0.00000 0.00179 0.00154 1.83934 D87 3.14129 0.01728 0.00000 0.02909 0.02838 -3.11351 D88 1.26974 0.03070 0.00000 0.04708 0.04680 1.31654 D89 0.00091 0.00561 0.00000 0.01688 0.01691 0.01782 D90 -1.87188 0.00840 0.00000 0.00287 0.00325 -1.86863 D91 -3.14071 -0.01668 0.00000 -0.02734 -0.02664 3.11583 Item Value Threshold Converged? Maximum Force 0.114072 0.000450 NO RMS Force 0.024572 0.000300 NO Maximum Displacement 0.180927 0.001800 NO RMS Displacement 0.053535 0.001200 NO Predicted change in Energy=-9.631538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.295870 0.936008 -0.155091 2 6 0 -1.910337 0.936615 -0.213530 3 6 0 -3.309703 3.357634 -0.216222 4 6 0 -4.000868 2.156112 -0.156120 5 1 0 -3.844498 -0.013312 -0.126736 6 1 0 -1.377893 -0.023253 -0.222852 7 1 0 -3.877318 4.297196 -0.228571 8 1 0 -5.097390 2.154235 -0.128686 9 6 0 -1.868787 3.414389 -0.210973 10 1 0 -1.567072 3.983977 0.664886 11 1 0 -1.533651 3.956948 -1.118979 12 6 0 -1.144563 2.158927 -0.208871 13 1 0 -0.502068 2.137380 0.668228 14 1 0 -0.508017 2.175643 -1.113615 15 6 0 -0.822805 3.160265 -2.606631 16 6 0 -3.106350 2.629880 -2.311726 17 6 0 -2.429402 1.452617 -2.320254 18 1 0 -0.164592 3.528666 -1.751628 19 1 0 -4.176113 2.799039 -2.230296 20 1 0 -2.821208 0.442506 -2.247035 21 1 0 -0.359916 3.437431 -3.576497 22 8 0 -0.991507 1.651116 -2.513826 23 8 0 -2.211427 3.772143 -2.494218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386765 0.000000 3 C 2.422436 2.796348 0.000000 4 C 1.409141 2.420907 1.387435 0.000000 5 H 1.096816 2.156588 3.414277 2.175250 0.000000 6 H 2.145555 1.097693 3.893884 3.410877 2.468497 7 H 3.411900 3.893936 1.097777 2.145869 4.311835 8 H 2.174914 3.412785 2.156769 1.096866 2.503598 9 C 2.860430 2.478124 1.442043 2.476295 3.957229 10 H 3.598780 3.189962 2.050713 3.152539 4.668153 11 H 3.627750 3.175554 2.080507 3.202697 4.699736 12 C 2.475186 1.442387 2.474830 2.856794 3.466268 13 H 3.150632 2.050014 3.186548 3.594650 4.053305 14 H 3.198059 2.076498 3.170467 3.621766 4.110664 15 C 4.131998 3.443003 3.455093 4.136836 5.035086 16 C 2.748853 2.949579 2.227580 2.381440 3.507920 17 C 2.388636 2.230240 2.971694 2.765482 2.993821 18 H 4.367574 3.483116 3.504062 4.375679 5.359812 19 H 2.924412 3.559453 2.262562 2.178594 3.527641 20 H 2.201154 2.282317 3.586195 2.949571 2.398033 21 H 5.155866 4.468493 4.472030 5.157256 5.995897 22 O 3.374181 2.578008 3.683099 3.856171 4.075301 23 O 3.832909 3.651357 2.562673 3.358625 4.754110 6 7 8 9 10 6 H 0.000000 7 H 4.991336 0.000000 8 H 4.311030 2.467961 0.000000 9 C 3.472535 2.194049 3.466790 0.000000 10 H 4.108742 2.496719 4.054732 1.087470 0.000000 11 H 4.082806 2.530093 4.114692 1.109578 1.784383 12 C 2.194664 3.469946 3.953643 1.449375 2.067068 13 H 2.495883 4.106259 4.663941 2.066802 2.131704 14 H 2.526912 4.078783 4.693920 2.049622 2.748587 15 C 4.015633 4.034578 5.042259 2.626372 3.454744 16 C 3.793424 2.777385 2.992681 2.561285 3.614301 17 C 2.771815 3.816179 3.523265 2.934605 4.007799 18 H 4.052824 4.085912 5.371731 2.300209 2.830865 19 H 4.452550 2.518066 2.383545 3.127311 4.073482 20 H 2.529309 4.477521 3.549426 3.726224 4.753331 21 H 4.925398 4.931522 5.998137 3.688356 4.443564 22 O 2.863804 4.533435 4.774966 3.030163 3.984686 23 O 4.500990 2.860774 4.067204 2.336364 3.231099 11 12 13 14 15 11 H 0.000000 12 C 2.052454 0.000000 13 H 2.751200 1.087459 0.000000 14 H 2.055481 1.106360 1.782263 0.000000 15 C 1.831150 2.618293 3.445847 1.815948 0.000000 16 C 2.378473 2.914173 3.988103 2.897091 2.362806 17 C 2.918407 2.570530 3.621401 2.381274 2.362038 18 H 1.567799 2.283994 2.811631 1.534820 1.140173 19 H 3.091663 3.699486 4.726293 3.884653 3.393639 20 H 3.909171 3.148230 4.092648 3.104715 3.392512 21 H 2.772533 3.686617 4.441624 2.771251 1.109832 22 O 2.748887 2.365189 3.255990 1.571459 1.521382 23 O 1.544284 2.993906 3.949104 2.712284 1.521611 16 17 18 19 20 16 C 0.000000 17 C 1.358042 0.000000 18 H 3.126574 3.124528 0.000000 19 H 1.086112 2.207248 4.105336 0.000000 20 H 2.206829 1.085909 4.102124 2.718326 0.000000 21 H 3.129646 3.130559 1.837559 4.096725 4.098171 22 O 2.339099 1.464382 2.188590 3.397033 2.209010 23 O 1.462517 2.336231 2.190948 2.208298 3.394027 21 22 23 21 H 0.000000 22 O 2.172348 0.000000 23 O 2.170587 2.446905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911639 0.732435 -0.394451 2 6 0 1.023166 1.394495 0.439461 3 6 0 1.056747 -1.400824 0.371423 4 6 0 1.928657 -0.676194 -0.428365 5 1 0 2.588393 1.303892 -1.041325 6 1 0 1.016081 2.492151 0.445064 7 1 0 1.076682 -2.497290 0.321634 8 1 0 2.618808 -1.198787 -1.101940 9 6 0 0.161019 -0.762090 1.303719 10 1 0 0.410780 -1.124724 2.298057 11 1 0 -0.877215 -1.071744 1.064247 12 6 0 0.144991 0.686778 1.338585 13 1 0 0.387519 1.006235 2.349374 14 1 0 -0.897074 0.983035 1.114163 15 6 0 -2.106569 -0.021172 0.205121 16 6 0 -0.320946 -0.648812 -1.209259 17 6 0 -0.342166 0.708852 -1.185264 18 1 0 -2.021434 -0.036560 1.342006 19 1 0 0.333617 -1.309252 -1.770512 20 1 0 0.291466 1.408320 -1.722342 21 1 0 -3.177301 -0.036197 -0.086487 22 8 0 -1.426320 1.223117 -0.345886 23 8 0 -1.384874 -1.223103 -0.386334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8945746 1.3322932 1.2002404 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 396.1428540596 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.008341 -0.013459 0.003232 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137419278624 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0036 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 0.027498744 -0.031994733 0.026246730 2 6 -0.052713454 -0.043295114 0.020626820 3 6 -0.063729750 -0.024016185 0.021547262 4 6 -0.013893903 0.039996702 0.026415375 5 1 0.001399255 0.005023821 0.001213071 6 1 0.000826229 0.004610086 0.000217817 7 1 0.004348624 -0.001615690 0.000240447 8 1 0.005031042 -0.001261368 0.001236732 9 6 -0.009096169 0.049703899 0.055346240 10 1 0.005312971 0.015753522 0.011986587 11 1 0.006382971 0.040806130 0.034292074 12 6 0.038431961 -0.033141627 0.053889579 13 1 0.016334661 -0.003174283 0.012124209 14 1 0.037751799 -0.015723093 0.032755421 15 6 -0.008512378 -0.005011786 -0.056634599 16 6 0.017854842 0.011759568 -0.044123334 17 6 0.019815426 0.009115984 -0.042317470 18 1 -0.005933351 -0.002865488 -0.017438035 19 1 0.008809954 0.010630426 -0.018567730 20 1 0.013769767 0.002478830 -0.017532905 21 1 -0.012345606 -0.007318748 0.003637521 22 8 -0.038785758 0.024997256 -0.049493071 23 8 0.001442123 -0.045458108 -0.055668743 ------------------------------------------------------------------- Cartesian Forces: Max 0.063729750 RMS 0.027487868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082946280 RMS 0.017011808 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.76D-02 DEPred=-9.63D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.1023D+00 Trust test= 9.09D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10339316 RMS(Int)= 0.00539385 Iteration 2 RMS(Cart)= 0.00706049 RMS(Int)= 0.00296429 Iteration 3 RMS(Cart)= 0.00002361 RMS(Int)= 0.00296425 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00296425 Iteration 1 RMS(Cart)= 0.00108161 RMS(Int)= 0.00024010 Iteration 2 RMS(Cart)= 0.00011592 RMS(Int)= 0.00025147 Iteration 3 RMS(Cart)= 0.00001447 RMS(Int)= 0.00025424 Iteration 4 RMS(Cart)= 0.00000300 RMS(Int)= 0.00025468 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00025477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62061 -0.01633 -0.03173 0.00000 -0.03287 2.58774 R2 2.66289 0.02300 0.05409 0.00000 0.05198 2.71487 R3 2.07268 -0.00502 -0.01056 0.00000 -0.01056 2.06212 R4 2.07434 -0.00363 -0.00742 0.00000 -0.00742 2.06692 R5 2.72572 0.05114 0.18018 0.00000 0.17988 2.90560 R6 4.21454 0.08151 0.00000 0.00000 0.00000 4.21454 R7 2.62187 -0.01631 -0.02911 0.00000 -0.03006 2.59181 R8 2.07450 -0.00363 -0.00750 0.00000 -0.00750 2.06700 R9 2.72507 0.05069 0.17846 0.00000 0.17807 2.90313 R10 4.20952 0.08295 0.00000 0.00000 0.00000 4.20952 R11 2.07278 -0.00500 -0.01035 0.00000 -0.01035 2.06243 R12 2.05502 0.01938 0.06603 0.00000 0.06603 2.12105 R13 2.09680 0.04798 0.14958 0.00000 0.14316 2.23996 R14 2.73892 0.05656 0.20390 0.00000 0.20424 2.94316 R15 2.96271 0.02318 0.10694 0.00000 0.10803 3.07074 R16 2.91827 0.03650 0.09292 0.00000 0.08588 3.00415 R17 2.05500 0.01949 0.06599 0.00000 0.06599 2.12098 R18 2.09072 0.04595 0.13742 0.00000 0.13202 2.22273 R19 2.90039 0.02394 0.10913 0.00000 0.10996 3.01035 R20 2.96963 0.03244 0.07392 0.00000 0.06805 3.03768 R21 2.15461 0.02523 0.08923 0.00000 0.09081 2.24542 R22 2.09728 -0.01016 -0.02563 0.00000 -0.02563 2.07165 R23 2.87499 -0.01982 -0.05425 0.00000 -0.05653 2.81846 R24 2.87543 -0.01950 -0.05334 0.00000 -0.05592 2.81951 R25 2.56633 0.01874 0.05312 0.00000 0.05601 2.62234 R26 2.05245 -0.00841 -0.01791 0.00000 -0.01791 2.03454 R27 2.76376 -0.04162 -0.13678 0.00000 -0.13478 2.62898 R28 2.05207 -0.00846 -0.01869 0.00000 -0.01869 2.03338 R29 2.76728 -0.04121 -0.13005 0.00000 -0.12808 2.63920 A1 2.09376 0.00221 -0.00122 0.00000 -0.00768 2.08608 A2 2.09581 0.00031 0.00293 0.00000 0.00566 2.10147 A3 2.09345 -0.00265 -0.00205 0.00000 0.00054 2.09399 A4 2.07670 -0.00437 -0.03471 0.00000 -0.03467 2.04203 A5 2.13019 0.01461 0.07128 0.00000 0.06761 2.19779 A6 2.07548 -0.01072 -0.03820 0.00000 -0.03880 2.03667 A7 2.07613 -0.00466 -0.03597 0.00000 -0.03604 2.04009 A8 2.13140 0.01506 0.07384 0.00000 0.07039 2.20179 A9 2.07488 -0.01086 -0.03942 0.00000 -0.04014 2.03475 A10 2.09512 0.00244 0.00145 0.00000 -0.00482 2.09030 A11 2.09283 -0.00275 -0.00340 0.00000 -0.00095 2.09189 A12 2.09505 0.00017 0.00159 0.00000 0.00425 2.09930 A13 1.87630 0.00441 0.02575 0.00000 0.02964 1.90594 A14 1.89449 0.01668 0.06194 0.00000 0.05317 1.94766 A15 2.05466 -0.01839 -0.07926 0.00000 -0.07638 1.97828 A16 1.89566 -0.00489 -0.02994 0.00000 -0.02841 1.86726 A17 1.89009 0.01285 0.05236 0.00000 0.05007 1.94016 A18 1.84816 -0.01041 -0.03131 0.00000 -0.02763 1.82053 A19 2.04924 0.00925 0.03630 0.00000 0.03429 2.08352 A20 2.13848 0.01268 0.02547 0.00000 0.01738 2.15585 A21 1.56201 -0.02227 -0.07560 0.00000 -0.06942 1.49258 A22 2.05868 -0.01766 -0.07123 0.00000 -0.06853 1.99015 A23 1.87495 0.00418 0.02289 0.00000 0.02612 1.90107 A24 1.89191 0.01630 0.05709 0.00000 0.04928 1.94119 A25 1.88973 0.01266 0.05181 0.00000 0.04976 1.93949 A26 1.84753 -0.01052 -0.03287 0.00000 -0.03004 1.81749 A27 1.89647 -0.00473 -0.02833 0.00000 -0.02641 1.87006 A28 2.07373 0.00972 0.04114 0.00000 0.03936 2.11309 A29 2.14908 0.01224 0.02014 0.00000 0.01279 2.16187 A30 1.56349 -0.02221 -0.07416 0.00000 -0.06846 1.49503 A31 1.91118 0.01119 0.05831 0.00000 0.06017 1.97134 A32 1.91642 -0.00586 -0.03008 0.00000 -0.03076 1.88566 A33 1.91932 -0.00474 -0.02421 0.00000 -0.02533 1.89398 A34 1.92547 -0.00356 -0.01216 0.00000 -0.01047 1.91500 A35 1.92278 -0.00440 -0.01765 0.00000 -0.01591 1.90687 A36 1.86836 0.00707 0.02378 0.00000 0.02081 1.88917 A37 2.24779 0.01390 0.04837 0.00000 0.04669 2.29448 A38 1.95116 -0.00160 -0.00205 0.00000 -0.00509 1.94607 A39 2.08335 -0.01296 -0.04808 0.00000 -0.04876 2.03459 A40 2.24733 0.01386 0.04680 0.00000 0.04477 2.29211 A41 1.95280 -0.00130 0.00236 0.00000 -0.00066 1.95214 A42 2.08207 -0.01328 -0.05113 0.00000 -0.05202 2.03005 A43 1.44817 0.00405 0.00685 0.00000 0.00480 1.45297 A44 1.45730 0.01038 0.03061 0.00000 0.02564 1.48294 A45 1.46833 0.01072 0.03291 0.00000 0.02768 1.49600 A46 1.25470 0.01836 0.07531 0.00000 0.07568 1.33037 A47 1.80243 -0.01013 -0.08345 0.00000 -0.08938 1.71305 A48 1.82493 -0.00228 -0.01489 0.00000 -0.01163 1.81330 A49 1.28010 0.01718 0.06964 0.00000 0.06972 1.34981 A50 1.82441 -0.01109 -0.08895 0.00000 -0.09502 1.72939 A51 1.82717 -0.00201 -0.00993 0.00000 -0.00631 1.82086 D1 -3.13008 0.00613 0.02466 0.00000 0.02848 -3.10160 D2 0.05539 0.01924 0.10965 0.00000 0.11326 0.16865 D3 -0.00818 -0.00155 -0.01454 0.00000 -0.01346 -0.02164 D4 -3.10589 0.01156 0.07045 0.00000 0.07132 -3.03458 D5 0.00056 0.00004 0.00060 0.00000 0.00024 0.00080 D6 3.12179 -0.00766 -0.03923 0.00000 -0.04191 3.07988 D7 -3.12137 0.00767 0.03974 0.00000 0.04195 -3.07943 D8 -0.00014 -0.00002 -0.00009 0.00000 -0.00020 -0.00034 D9 -0.05512 -0.01832 -0.10826 0.00000 -0.10662 -0.16174 D10 2.08448 -0.01049 -0.06972 0.00000 -0.06896 2.01552 D11 -2.15238 -0.00527 -0.06198 0.00000 -0.05807 -2.21045 D12 3.13032 -0.00537 -0.02333 0.00000 -0.02216 3.10816 D13 -1.01327 0.00246 0.01521 0.00000 0.01550 -0.99777 D14 1.03306 0.00768 0.02295 0.00000 0.02639 1.05945 D15 3.12848 -0.00623 -0.02535 0.00000 -0.02913 3.09935 D16 0.00727 0.00151 0.01452 0.00000 0.01326 0.02054 D17 -0.05576 -0.01933 -0.11021 0.00000 -0.11410 -0.16986 D18 3.10622 -0.01159 -0.07033 0.00000 -0.07171 3.03451 D19 -2.08460 0.01053 0.07107 0.00000 0.07068 -2.01393 D20 2.15112 0.00510 0.06113 0.00000 0.05744 2.20856 D21 0.05373 0.01827 0.10701 0.00000 0.10565 0.15938 D22 1.01437 -0.00241 -0.01373 0.00000 -0.01398 1.00039 D23 -1.03309 -0.00784 -0.02367 0.00000 -0.02721 -1.06031 D24 -3.13048 0.00532 0.02221 0.00000 0.02100 -3.10948 D25 -2.58346 0.02127 0.10017 0.00000 0.10315 -2.48031 D26 -0.68800 0.00738 0.04404 0.00000 0.04706 -0.64094 D27 1.66467 0.00961 0.05206 0.00000 0.05444 1.71911 D28 -2.72306 -0.00428 -0.00408 0.00000 -0.00165 -2.72470 D29 -0.36202 0.00241 0.02210 0.00000 0.02390 -0.33812 D30 1.53344 -0.01148 -0.03403 0.00000 -0.03219 1.50125 D31 0.00108 0.00004 0.00096 0.00000 0.00065 0.00173 D32 -2.13101 -0.00336 -0.02288 0.00000 -0.02388 -2.15489 D33 2.12126 0.00138 0.00113 0.00000 -0.00076 2.12050 D34 2.13238 0.00334 0.02330 0.00000 0.02401 2.15639 D35 0.00029 -0.00006 -0.00054 0.00000 -0.00052 -0.00024 D36 -2.03063 0.00469 0.02346 0.00000 0.02259 -2.00803 D37 -2.12034 -0.00144 -0.00152 0.00000 0.00002 -2.12032 D38 2.03075 -0.00484 -0.02536 0.00000 -0.02451 2.00624 D39 -0.00016 -0.00009 -0.00135 0.00000 -0.00139 -0.00155 D40 0.47749 -0.00094 -0.02359 0.00000 -0.02748 0.45001 D41 1.95848 0.00832 0.00554 0.00000 -0.00283 1.95565 D42 -1.73825 -0.00522 -0.01962 0.00000 -0.01553 -1.75378 D43 -0.25725 0.00404 0.00951 0.00000 0.00911 -0.24814 D44 -1.94275 -0.00006 0.00216 0.00000 0.00457 -1.93818 D45 -0.17480 0.00412 0.03129 0.00000 0.03018 -0.14462 D46 0.19903 -0.00017 0.00122 0.00000 0.00202 0.20105 D47 1.96698 0.00401 0.03036 0.00000 0.02763 1.99461 D48 2.59991 -0.02054 -0.09212 0.00000 -0.09473 2.50519 D49 0.67249 -0.00717 -0.03836 0.00000 -0.04064 0.63184 D50 0.37555 -0.00230 -0.01988 0.00000 -0.02139 0.35417 D51 -1.55187 0.01107 0.03388 0.00000 0.03269 -1.51918 D52 -1.65079 -0.00929 -0.04916 0.00000 -0.05132 -1.70211 D53 2.70497 0.00408 0.00459 0.00000 0.00276 2.70773 D54 -0.48496 0.00046 0.01988 0.00000 0.02391 -0.46105 D55 -1.95354 -0.00846 -0.00670 0.00000 0.00151 -1.95203 D56 1.75437 0.00406 0.01104 0.00000 0.00732 1.76169 D57 0.28579 -0.00486 -0.01554 0.00000 -0.01508 0.27071 D58 1.95535 0.00094 0.00618 0.00000 0.00434 1.95970 D59 0.18868 -0.00275 -0.01797 0.00000 -0.01612 0.17256 D60 -0.22297 0.00065 0.00321 0.00000 0.00244 -0.22053 D61 -1.98964 -0.00305 -0.02095 0.00000 -0.01802 -2.00766 D62 2.39341 -0.00073 0.00228 0.00000 0.00238 2.39579 D63 -2.43125 0.00132 0.00259 0.00000 0.00268 -2.42857 D64 -1.77318 -0.00173 0.00577 0.00000 0.00731 -1.76587 D65 -0.31465 0.00033 0.00608 0.00000 0.00761 -0.30705 D66 0.27830 0.00057 0.00187 0.00000 0.00042 0.27873 D67 1.73682 0.00262 0.00218 0.00000 0.00072 1.73754 D68 0.32189 -0.00286 -0.00948 0.00000 -0.00929 0.31260 D69 2.05803 -0.00924 -0.07957 0.00000 -0.08479 1.97325 D70 2.42988 0.00500 0.03595 0.00000 0.03874 2.46862 D71 -2.11716 -0.00138 -0.03415 0.00000 -0.03676 -2.15392 D72 -1.76109 0.00193 0.02220 0.00000 0.02599 -1.73510 D73 -0.02494 -0.00444 -0.04790 0.00000 -0.04951 -0.07445 D74 -0.29344 0.00201 0.00229 0.00000 0.00222 -0.29123 D75 -2.05776 0.00972 0.08062 0.00000 0.08583 -1.97193 D76 -2.40158 -0.00604 -0.04340 0.00000 -0.04590 -2.44748 D77 2.11729 0.00167 0.03493 0.00000 0.03772 2.15500 D78 1.78767 -0.00350 -0.03317 0.00000 -0.03655 1.75111 D79 0.02335 0.00421 0.04516 0.00000 0.04706 0.07041 D80 -0.00038 0.00008 -0.00010 0.00000 -0.00006 -0.00044 D81 3.09247 -0.01823 -0.09754 0.00000 -0.10251 2.98996 D82 -3.09591 0.01789 0.09217 0.00000 0.09751 -2.99840 D83 -0.00307 -0.00042 -0.00527 0.00000 -0.00494 -0.00801 D84 -1.34344 -0.01778 -0.07945 0.00000 -0.07767 -1.42111 D85 -0.01311 -0.00238 -0.02576 0.00000 -0.02659 -0.03970 D86 1.83934 -0.00261 0.00307 0.00000 0.00136 1.84070 D87 -3.11351 0.01279 0.05677 0.00000 0.05244 -3.06107 D88 1.31654 0.01977 0.09361 0.00000 0.09189 1.40843 D89 0.01782 0.00300 0.03382 0.00000 0.03381 0.05163 D90 -1.86863 0.00421 0.00649 0.00000 0.00895 -1.85968 D91 3.11583 -0.01256 -0.05329 0.00000 -0.04913 3.06670 Item Value Threshold Converged? Maximum Force 0.053404 0.000450 NO RMS Force 0.014244 0.000300 NO Maximum Displacement 0.337208 0.001800 NO RMS Displacement 0.100303 0.001200 NO Predicted change in Energy=-4.485053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.384411 0.860596 -0.039128 2 6 0 -2.024516 0.867429 -0.199798 3 6 0 -3.423767 3.283876 -0.205328 4 6 0 -4.103829 2.104136 -0.041557 5 1 0 -3.927342 -0.083265 0.032481 6 1 0 -1.523193 -0.104214 -0.230070 7 1 0 -4.021978 4.198930 -0.240546 8 1 0 -5.192999 2.101855 0.027984 9 6 0 -1.897785 3.460433 -0.186930 10 1 0 -1.610322 4.096556 0.692000 11 1 0 -1.511415 4.017946 -1.159000 12 6 0 -1.120318 2.110920 -0.182530 13 1 0 -0.428361 2.045607 0.698753 14 1 0 -0.449308 2.162855 -1.147175 15 6 0 -0.788087 3.177760 -2.735216 16 6 0 -2.982611 2.731932 -2.317875 17 6 0 -2.295022 1.526587 -2.313162 18 1 0 -0.108521 3.557479 -1.837506 19 1 0 -4.034631 2.952777 -2.257711 20 1 0 -2.642765 0.510415 -2.247717 21 1 0 -0.371790 3.422091 -3.719497 22 8 0 -0.940490 1.699736 -2.606016 23 8 0 -2.137894 3.799726 -2.603695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369371 0.000000 3 C 2.429292 2.792338 0.000000 4 C 1.436649 2.424465 1.371529 0.000000 5 H 1.091227 2.139749 3.412885 2.195758 0.000000 6 H 2.105101 1.093769 3.884835 3.401769 2.418534 7 H 3.404635 3.884638 1.093810 2.105815 4.291934 8 H 2.194589 3.408076 2.140512 1.091391 2.525204 9 C 2.998509 2.596131 1.536272 2.593705 4.089627 10 H 3.762097 3.375518 2.180419 3.274968 4.824361 11 H 3.838110 3.333031 2.259522 3.410565 4.906757 12 C 2.590365 1.537576 2.585000 2.986847 3.569323 13 H 3.269090 2.177890 3.364985 3.749739 4.149564 14 H 3.396833 2.248762 3.315293 3.818555 4.305040 15 C 4.402163 3.646193 3.654915 4.404839 5.305597 16 C 2.975909 2.980028 2.227581 2.613978 3.787087 17 C 2.607977 2.230240 2.967338 2.960664 3.279960 18 H 4.608557 3.686393 3.705364 4.615206 5.597792 19 H 3.118032 3.553061 2.166808 2.374093 3.804477 20 H 2.355956 2.168793 3.531770 3.088979 2.683636 21 H 5.402061 4.652535 4.656506 5.402996 6.245544 22 O 3.642228 2.767261 3.799930 4.092273 4.366011 23 O 4.095033 3.793407 2.769790 3.647530 5.022865 6 7 8 9 10 6 H 0.000000 7 H 4.976051 0.000000 8 H 4.289616 2.416842 0.000000 9 C 3.584534 2.249544 3.570765 0.000000 10 H 4.301659 2.587703 4.153953 1.122410 0.000000 11 H 4.225547 2.679410 4.316758 1.185336 1.855306 12 C 2.251973 3.575302 4.078128 1.557453 2.224333 13 H 2.585169 4.293386 4.811950 2.223819 2.367164 14 H 2.670938 4.210885 4.887466 2.168839 2.910278 15 C 4.193743 4.210014 5.310000 2.793760 3.642261 16 C 3.812159 2.747301 3.284185 2.499698 3.578369 17 C 2.755812 3.797306 3.769638 2.901452 4.013048 18 H 4.241832 4.275148 5.608103 2.436244 2.990721 19 H 4.445654 2.371079 2.700054 3.018602 3.985762 20 H 2.387909 4.419967 3.770303 3.674839 4.750608 21 H 5.092804 5.102005 6.247455 3.848267 4.631433 22 O 3.039555 4.619198 5.018315 3.141408 4.131625 23 O 4.610065 3.048543 4.375177 2.452249 3.350828 11 12 13 14 15 11 H 0.000000 12 C 2.177889 0.000000 13 H 2.917939 1.122377 0.000000 14 H 2.137656 1.176219 1.849767 0.000000 15 C 1.927063 2.786526 3.633636 1.914856 0.000000 16 C 2.271837 2.900602 4.011892 2.848160 2.277910 17 C 2.855346 2.502192 3.581262 2.273988 2.274941 18 H 1.624965 2.419755 2.969960 1.593007 1.188226 19 H 2.950994 3.675367 4.750665 3.835597 3.289175 20 H 3.842919 3.023980 3.992754 2.958547 3.285150 21 H 2.865298 3.845725 4.628049 2.865052 1.096271 22 O 2.791757 2.464690 3.362053 1.607469 1.491466 23 O 1.589730 3.122430 4.111642 2.766246 1.492018 16 17 18 19 20 16 C 0.000000 17 C 1.387681 0.000000 18 H 3.028643 3.021848 0.000000 19 H 1.076632 2.250185 3.994569 0.000000 20 H 2.248456 1.076017 3.984378 2.811142 0.000000 21 H 3.042573 3.044592 1.905133 3.971584 3.975087 22 O 2.306233 1.396604 2.175774 3.356357 2.107274 23 O 1.391195 2.297011 2.182678 2.105858 3.346816 21 22 23 21 H 0.000000 22 O 2.128324 0.000000 23 O 2.122909 2.417382 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081128 0.726774 -0.443123 2 6 0 1.152993 1.395352 0.309701 3 6 0 1.156812 -1.396912 0.289721 4 6 0 2.083005 -0.709843 -0.452703 5 1 0 2.778199 1.277158 -1.077115 6 1 0 1.164270 2.487776 0.256657 7 1 0 1.174800 -2.488099 0.216193 8 1 0 2.782231 -1.247979 -1.095063 9 6 0 0.202328 -0.793733 1.331482 10 1 0 0.454088 -1.205353 2.344888 11 1 0 -0.925250 -1.084475 1.109988 12 6 0 0.203513 0.763690 1.341026 13 1 0 0.455705 1.161764 2.359685 14 1 0 -0.915474 1.053120 1.122874 15 6 0 -2.216149 0.006835 0.184680 16 6 0 -0.454984 -0.694784 -1.078215 17 6 0 -0.449298 0.692877 -1.073470 18 1 0 -2.096461 0.012247 1.366850 19 1 0 0.139195 -1.408258 -1.623231 20 1 0 0.151860 1.402841 -1.614185 21 1 0 -3.263568 0.002936 -0.138908 22 8 0 -1.527201 1.214615 -0.354849 23 8 0 -1.529759 -1.202766 -0.355555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302840 1.2131351 1.0789431 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 389.8217799267 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.009423 -0.013415 0.004887 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.767627667735E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0020 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 0.011966277 0.001954382 0.010776367 2 6 0.004773519 0.011001546 0.020251767 3 6 0.010490385 -0.002040996 0.020163562 4 6 0.007870476 0.011372565 0.010163825 5 1 -0.000292131 0.003947888 0.000723789 6 1 0.005574623 0.005260529 -0.000578487 7 1 0.007082896 0.002215532 -0.000353274 8 1 0.003361891 -0.002075341 0.000742250 9 6 -0.008964953 -0.005772796 0.027652284 10 1 -0.003998151 -0.006864097 -0.008259517 11 1 -0.010146318 0.012375788 0.058334993 12 6 -0.009142157 -0.005543716 0.028460642 13 1 -0.007745361 0.000097297 -0.008043545 14 1 0.007161790 -0.014842803 0.055907279 15 6 0.020335205 0.010997514 -0.021043863 16 6 -0.004119430 -0.037651384 -0.031090140 17 6 -0.031653947 0.013571216 -0.032537406 18 1 -0.018159581 -0.009529804 -0.028320765 19 1 0.002870168 0.003375693 -0.012569473 20 1 0.004315855 0.000387864 -0.012881928 21 1 -0.005057133 -0.003272217 0.000808843 22 8 -0.005189419 0.022860942 -0.037947336 23 8 0.018665495 -0.011825603 -0.040359869 ------------------------------------------------------------------- Cartesian Forces: Max 0.058334993 RMS 0.017955694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051934532 RMS 0.009977987 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.01382 0.02077 0.02158 0.02160 Eigenvalues --- 0.02167 0.02169 0.02173 0.02265 0.02390 Eigenvalues --- 0.02751 0.02920 0.03221 0.03995 0.04439 Eigenvalues --- 0.04817 0.05221 0.05705 0.05787 0.06346 Eigenvalues --- 0.06443 0.06569 0.06871 0.07629 0.07713 Eigenvalues --- 0.08166 0.08954 0.12546 0.13467 0.15708 Eigenvalues --- 0.15731 0.15882 0.15957 0.15967 0.15980 Eigenvalues --- 0.16754 0.19580 0.20471 0.21783 0.23657 Eigenvalues --- 0.24304 0.28121 0.29759 0.31607 0.31987 Eigenvalues --- 0.33637 0.33710 0.33721 0.33726 0.34021 Eigenvalues --- 0.34699 0.34714 0.37230 0.37515 0.37933 Eigenvalues --- 0.41473 0.43962 0.45191 0.46024 0.48199 Eigenvalues --- 0.505121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.56022060D-02 EMin= 1.11731279D-02 Quartic linear search produced a step of -0.01630. Iteration 1 RMS(Cart)= 0.05454699 RMS(Int)= 0.00243987 Iteration 2 RMS(Cart)= 0.00294111 RMS(Int)= 0.00113027 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00113026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113026 Iteration 1 RMS(Cart)= 0.00016587 RMS(Int)= 0.00003656 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00003826 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00003864 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58774 -0.01341 0.00054 -0.02563 -0.02522 2.56252 R2 2.71487 -0.00676 -0.00085 -0.01092 -0.01200 2.70288 R3 2.06212 -0.00322 0.00017 -0.00827 -0.00810 2.05402 R4 2.06692 -0.00210 0.00012 -0.00547 -0.00535 2.06157 R5 2.90560 -0.03626 -0.00293 -0.06000 -0.06288 2.84272 R6 4.21454 0.05119 0.00000 0.00000 0.00000 4.21454 R7 2.59181 -0.01582 0.00049 -0.03049 -0.03010 2.56171 R8 2.06700 -0.00201 0.00012 -0.00526 -0.00514 2.06187 R9 2.90313 -0.03579 -0.00290 -0.05969 -0.06255 2.84058 R10 4.20952 0.05193 0.00000 0.00000 0.00000 4.20952 R11 2.06243 -0.00330 0.00017 -0.00846 -0.00829 2.05414 R12 2.12105 -0.01138 -0.00108 -0.02182 -0.02289 2.09815 R13 2.23996 -0.00460 -0.00233 -0.01245 -0.01570 2.22426 R14 2.94316 -0.01019 -0.00333 -0.01646 -0.01988 2.92328 R15 3.07074 0.00360 -0.00176 0.06657 0.06712 3.13786 R16 3.00415 0.04029 -0.00140 0.21547 0.21362 3.21777 R17 2.12098 -0.01110 -0.00108 -0.02119 -0.02226 2.09872 R18 2.22273 -0.00227 -0.00215 -0.00644 -0.00947 2.21326 R19 3.01035 0.00401 -0.00179 0.07020 0.07069 3.08104 R20 3.03768 0.03938 -0.00111 0.21511 0.21367 3.25135 R21 2.24542 -0.00208 -0.00148 0.00649 0.00342 2.24884 R22 2.07165 -0.00338 0.00042 -0.00990 -0.00948 2.06217 R23 2.81846 -0.00697 0.00092 -0.02775 -0.02967 2.78879 R24 2.81951 -0.00711 0.00091 -0.02766 -0.02966 2.78984 R25 2.62234 -0.01306 -0.00091 -0.01645 -0.01673 2.60561 R26 2.03454 -0.00281 0.00029 -0.00773 -0.00744 2.02710 R27 2.62898 0.02012 0.00220 0.04477 0.04721 2.67619 R28 2.03338 -0.00254 0.00030 -0.00711 -0.00681 2.02657 R29 2.63920 0.01610 0.00209 0.03317 0.03564 2.67484 A1 2.08608 -0.00226 0.00013 -0.01042 -0.01155 2.07452 A2 2.10147 0.00352 -0.00009 0.01501 0.01518 2.11665 A3 2.09399 -0.00142 -0.00001 -0.00677 -0.00638 2.08761 A4 2.04203 0.00743 0.00056 0.02794 0.02784 2.06987 A5 2.19779 -0.00001 -0.00110 0.00273 -0.00032 2.19747 A6 2.03667 -0.00799 0.00063 -0.03903 -0.03831 1.99837 A7 2.04009 0.00707 0.00059 0.02741 0.02724 2.06733 A8 2.20179 0.00011 -0.00115 0.00141 -0.00171 2.20008 A9 2.03475 -0.00778 0.00065 -0.03733 -0.03662 1.99812 A10 2.09030 -0.00258 0.00008 -0.01262 -0.01375 2.07655 A11 2.09189 -0.00111 0.00002 -0.00503 -0.00459 2.08730 A12 2.09930 0.00355 -0.00007 0.01558 0.01577 2.11506 A13 1.90594 0.00131 -0.00048 0.02734 0.02781 1.93375 A14 1.94766 -0.00853 -0.00087 -0.08186 -0.08381 1.86386 A15 1.97828 0.00193 0.00124 -0.00135 -0.00134 1.97694 A16 1.86726 0.00264 0.00046 0.02013 0.02043 1.88768 A17 1.94016 0.00185 -0.00082 0.02158 0.01992 1.96007 A18 1.82053 0.00068 0.00045 0.01317 0.01346 1.83399 A19 2.08352 0.00430 -0.00056 0.02109 0.01985 2.10337 A20 2.15585 0.01089 -0.00028 0.02050 0.01861 2.17447 A21 1.49258 -0.01542 0.00113 -0.09214 -0.08874 1.40385 A22 1.99015 0.00071 0.00112 -0.00844 -0.00851 1.98164 A23 1.90107 0.00170 -0.00043 0.02934 0.03004 1.93111 A24 1.94119 -0.00770 -0.00080 -0.07619 -0.07813 1.86306 A25 1.93949 0.00191 -0.00081 0.02145 0.01990 1.95939 A26 1.81749 0.00048 0.00049 0.01289 0.01299 1.83048 A27 1.87006 0.00284 0.00043 0.02017 0.02051 1.89058 A28 2.11309 0.00339 -0.00064 0.01827 0.01700 2.13009 A29 2.16187 0.01100 -0.00021 0.02193 0.01987 2.18174 A30 1.49503 -0.01518 0.00112 -0.09242 -0.08902 1.40601 A31 1.97134 0.00083 -0.00098 0.03066 0.03060 2.00195 A32 1.88566 0.00238 0.00050 0.00568 0.00491 1.89056 A33 1.89398 0.00190 0.00041 0.00239 0.00159 1.89557 A34 1.91500 0.00061 0.00017 -0.00178 -0.00161 1.91339 A35 1.90687 0.00098 0.00026 0.00144 0.00164 1.90851 A36 1.88917 -0.00707 -0.00034 -0.04155 -0.04169 1.84748 A37 2.29448 0.00739 -0.00076 0.03215 0.02809 2.32257 A38 1.94607 -0.00450 0.00008 -0.02343 -0.02404 1.92203 A39 2.03459 -0.00385 0.00079 -0.02317 -0.02472 2.00987 A40 2.29211 0.00775 -0.00073 0.03472 0.03081 2.32291 A41 1.95214 -0.00505 0.00001 -0.02796 -0.02839 1.92375 A42 2.03005 -0.00364 0.00085 -0.02142 -0.02286 2.00719 A43 1.45297 -0.00635 -0.00008 -0.02446 -0.02601 1.42695 A44 1.48294 0.01271 -0.00042 0.07003 0.06989 1.55283 A45 1.49600 0.01234 -0.00045 0.06889 0.06876 1.56477 A46 1.33037 0.00142 -0.00123 0.02719 0.02469 1.35506 A47 1.71305 0.00622 0.00146 0.00807 0.00843 1.72148 A48 1.81330 0.00938 0.00019 0.05001 0.05071 1.86400 A49 1.34981 0.00154 -0.00114 0.02792 0.02550 1.37532 A50 1.72939 0.00546 0.00155 0.00532 0.00589 1.73529 A51 1.82086 0.00747 0.00010 0.04279 0.04340 1.86426 D1 -3.10160 0.00206 -0.00046 0.02819 0.02554 -3.07605 D2 0.16865 0.00805 -0.00185 0.11092 0.10835 0.27700 D3 -0.02164 -0.00097 0.00022 -0.01275 -0.01386 -0.03550 D4 -3.03458 0.00502 -0.00116 0.06998 0.06894 -2.96564 D5 0.00080 -0.00023 0.00000 -0.00184 -0.00175 -0.00095 D6 3.07988 -0.00275 0.00068 -0.03933 -0.03725 3.04263 D7 -3.07943 0.00261 -0.00068 0.03814 0.03621 -3.04322 D8 -0.00034 0.00010 0.00000 0.00065 0.00070 0.00036 D9 -0.16174 -0.00763 0.00174 -0.10384 -0.10173 -0.26347 D10 2.01552 -0.00327 0.00112 -0.05889 -0.05747 1.95805 D11 -2.21045 -0.00330 0.00095 -0.06116 -0.06119 -2.27165 D12 3.10816 -0.00267 0.00036 -0.02571 -0.02611 3.08205 D13 -0.99777 0.00170 -0.00025 0.01923 0.01815 -0.97961 D14 1.05945 0.00167 -0.00043 0.01697 0.01443 1.07387 D15 3.09935 -0.00153 0.00047 -0.02465 -0.02188 3.07747 D16 0.02054 0.00116 -0.00022 0.01375 0.01496 0.03550 D17 -0.16986 -0.00787 0.00186 -0.10957 -0.10684 -0.27670 D18 3.03451 -0.00517 0.00117 -0.07117 -0.06999 2.96452 D19 -2.01393 0.00328 -0.00115 0.05846 0.05706 -1.95686 D20 2.20856 0.00435 -0.00094 0.06586 0.06585 2.27441 D21 0.15938 0.00809 -0.00172 0.10653 0.10462 0.26400 D22 1.00039 -0.00208 0.00023 -0.02206 -0.02093 0.97946 D23 -1.06031 -0.00101 0.00044 -0.01465 -0.01214 -1.07245 D24 -3.10948 0.00273 -0.00034 0.02602 0.02663 -3.08285 D25 -2.48031 0.00409 -0.00168 0.08307 0.08188 -2.39843 D26 -0.64094 -0.00590 -0.00077 -0.01461 -0.01373 -0.65467 D27 1.71911 0.00573 -0.00089 0.08408 0.08363 1.80274 D28 -2.72470 -0.00426 0.00003 -0.01359 -0.01198 -2.73669 D29 -0.33812 0.00210 -0.00039 0.04414 0.04415 -0.29398 D30 1.50125 -0.00789 0.00052 -0.05354 -0.05146 1.44978 D31 0.00173 -0.00027 -0.00001 -0.00207 -0.00213 -0.00040 D32 -2.15489 -0.00459 0.00039 -0.05173 -0.05220 -2.20710 D33 2.12050 -0.00904 0.00001 -0.09208 -0.09347 2.02702 D34 2.15639 0.00434 -0.00039 0.04975 0.05022 2.20660 D35 -0.00024 0.00002 0.00001 0.00009 0.00014 -0.00010 D36 -2.00803 -0.00443 -0.00037 -0.04027 -0.04113 -2.04916 D37 -2.12032 0.00865 0.00000 0.09039 0.09179 -2.02852 D38 2.00624 0.00433 0.00040 0.04073 0.04172 2.04796 D39 -0.00155 -0.00012 0.00002 0.00037 0.00045 -0.00110 D40 0.45001 -0.00420 0.00045 -0.06787 -0.06670 0.38331 D41 1.95565 0.00734 0.00005 -0.00422 -0.00503 1.95062 D42 -1.75378 -0.00864 0.00025 -0.03990 -0.03886 -1.79265 D43 -0.24814 0.00290 -0.00015 0.02375 0.02280 -0.22534 D44 -1.93818 0.00056 -0.00007 0.01826 0.01768 -1.92050 D45 -0.14462 0.00737 -0.00049 0.06451 0.06422 -0.08040 D46 0.20105 -0.00185 -0.00003 -0.01654 -0.01643 0.18462 D47 1.99461 0.00497 -0.00045 0.02971 0.03011 2.02472 D48 2.50519 -0.00529 0.00154 -0.09203 -0.09093 2.41425 D49 0.63184 0.00473 0.00066 0.00900 0.00810 0.63995 D50 0.35417 -0.00217 0.00035 -0.04761 -0.04762 0.30655 D51 -1.51918 0.00785 -0.00053 0.05342 0.05142 -1.46776 D52 -1.70211 -0.00585 0.00084 -0.08725 -0.08683 -1.78894 D53 2.70773 0.00417 -0.00005 0.01377 0.01221 2.71994 D54 -0.46105 0.00451 -0.00039 0.07061 0.06935 -0.39169 D55 -1.95203 -0.00734 -0.00002 0.00610 0.00681 -1.94521 D56 1.76169 0.00857 -0.00012 0.03939 0.03855 1.80024 D57 0.27071 -0.00328 0.00025 -0.02512 -0.02399 0.24672 D58 1.95970 -0.00103 -0.00007 -0.02168 -0.02123 1.93847 D59 0.17256 -0.00949 0.00026 -0.07413 -0.07413 0.09843 D60 -0.22053 0.00217 -0.00004 0.01777 0.01752 -0.20300 D61 -2.00766 -0.00629 0.00029 -0.03468 -0.03538 -2.04304 D62 2.39579 0.00422 -0.00004 0.01808 0.01656 2.41236 D63 -2.42857 -0.00399 -0.00004 -0.01664 -0.01522 -2.44379 D64 -1.76587 0.00718 -0.00012 0.03948 0.03846 -1.72741 D65 -0.30705 -0.00103 -0.00012 0.00476 0.00668 -0.30037 D66 0.27873 0.00112 -0.00001 -0.00533 -0.00726 0.27147 D67 1.73754 -0.00709 -0.00001 -0.04005 -0.03904 1.69850 D68 0.31260 -0.00252 0.00015 -0.02069 -0.02148 0.29112 D69 1.97325 0.00226 0.00138 -0.01723 -0.01683 1.95642 D70 2.46862 0.00042 -0.00063 0.01969 0.01878 2.48741 D71 -2.15392 0.00520 0.00060 0.02316 0.02344 -2.13048 D72 -1.73510 -0.00225 -0.00042 -0.00427 -0.00403 -1.73913 D73 -0.07445 0.00253 0.00081 -0.00081 0.00063 -0.07383 D74 -0.29123 0.00226 -0.00004 0.02062 0.02145 -0.26978 D75 -1.97193 -0.00236 -0.00140 0.01701 0.01655 -1.95538 D76 -2.44748 -0.00060 0.00075 -0.01967 -0.01873 -2.46620 D77 2.15500 -0.00522 -0.00061 -0.02328 -0.02362 2.13138 D78 1.75111 0.00226 0.00060 0.00604 0.00596 1.75707 D79 0.07041 -0.00236 -0.00077 0.00243 0.00106 0.07147 D80 -0.00044 -0.00004 0.00000 -0.00042 -0.00046 -0.00089 D81 2.98996 -0.00855 0.00167 -0.12731 -0.12773 2.86222 D82 -2.99840 0.00904 -0.00159 0.13073 0.13115 -2.86725 D83 -0.00801 0.00052 0.00008 0.00384 0.00387 -0.00413 D84 -1.42111 -0.00262 0.00127 -0.03953 -0.03691 -1.45802 D85 -0.03970 0.00108 0.00043 -0.00444 -0.00369 -0.04339 D86 1.84070 0.00394 -0.00002 0.06519 0.06400 1.90470 D87 -3.06107 0.00764 -0.00085 0.10028 0.09722 -2.96385 D88 1.40843 0.00200 -0.00150 0.03383 0.03093 1.43936 D89 0.05163 -0.00172 -0.00055 -0.00073 -0.00174 0.04989 D90 -1.85968 -0.00401 -0.00015 -0.06687 -0.06590 -1.92558 D91 3.06670 -0.00773 0.00080 -0.10143 -0.09857 2.96813 Item Value Threshold Converged? Maximum Force 0.037212 0.000450 NO RMS Force 0.008099 0.000300 NO Maximum Displacement 0.259596 0.001800 NO RMS Displacement 0.055713 0.001200 NO Predicted change in Energy=-3.936045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345249 0.893460 -0.032562 2 6 0 -2.001563 0.912773 -0.214064 3 6 0 -3.373347 3.286481 -0.218967 4 6 0 -4.060234 2.132228 -0.035840 5 1 0 -3.894019 -0.043249 0.020981 6 1 0 -1.468924 -0.037477 -0.272922 7 1 0 -3.933759 4.220610 -0.280820 8 1 0 -5.145997 2.125495 0.015595 9 6 0 -1.885365 3.459731 -0.094814 10 1 0 -1.634013 4.092839 0.781971 11 1 0 -1.525941 4.018979 -1.066130 12 6 0 -1.112176 2.119889 -0.092443 13 1 0 -0.439564 2.023766 0.786064 14 1 0 -0.452360 2.151717 -1.059581 15 6 0 -0.808989 3.169231 -2.759149 16 6 0 -3.040702 2.683219 -2.337348 17 6 0 -2.353619 1.487780 -2.339951 18 1 0 -0.140582 3.543980 -1.848663 19 1 0 -4.084066 2.928598 -2.380443 20 1 0 -2.666479 0.463008 -2.385089 21 1 0 -0.409177 3.406525 -3.746405 22 8 0 -0.986933 1.709585 -2.634067 23 8 0 -2.158299 3.752995 -2.624594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356027 0.000000 3 C 2.400434 2.741588 0.000000 4 C 1.430300 2.399367 1.355599 0.000000 5 H 1.086940 2.133217 3.378724 2.182557 0.000000 6 H 2.108320 1.090937 3.831245 3.388025 2.442846 7 H 3.387905 3.831399 1.091093 2.106502 4.274711 8 H 2.182412 3.378003 2.131947 1.087001 2.504182 9 C 2.953114 2.552394 1.503171 2.548686 4.039674 10 H 3.718578 3.352610 2.162724 3.224804 4.774302 11 H 3.761251 3.255878 2.160358 3.323247 4.826106 12 C 2.548398 1.504304 2.547517 2.948628 3.525717 13 H 3.223469 2.162036 3.348376 3.714370 4.097702 14 H 3.317648 2.156365 3.244455 3.750358 4.222618 15 C 4.364175 3.604343 3.611399 4.366049 5.250386 16 C 2.933943 2.953409 2.227580 2.576815 3.704523 17 C 2.580812 2.230241 2.962051 2.938840 3.207940 18 H 4.537992 3.613642 3.629461 4.543462 5.518339 19 H 3.193772 3.618503 2.303297 2.476275 3.825550 20 H 2.486041 2.314682 3.628187 3.201222 2.748149 21 H 5.359911 4.607811 4.609071 5.359324 6.183709 22 O 3.604933 2.742407 3.743565 4.046553 4.309623 23 O 4.037873 3.728549 2.735145 3.598040 4.941989 6 7 8 9 10 6 H 0.000000 7 H 4.920038 0.000000 8 H 4.275811 2.438625 0.000000 9 C 3.526416 2.193046 3.524784 0.000000 10 H 4.266095 2.536667 4.097781 1.110296 0.000000 11 H 4.133675 2.540659 4.226135 1.177029 1.852731 12 C 2.194100 3.522761 4.035272 1.546933 2.220235 13 H 2.535697 4.263069 4.770166 2.219973 2.389098 14 H 2.538662 4.123945 4.815280 2.166836 2.924991 15 C 4.110939 4.124524 5.253402 2.888192 3.751433 16 C 3.759591 2.718534 3.206192 2.639456 3.700804 17 C 2.716929 3.768982 3.708457 3.024648 4.129233 18 H 4.132104 4.159826 5.526458 2.475348 3.074381 19 H 4.480872 2.469880 2.741108 3.215663 4.166423 20 H 2.479087 4.489267 3.830816 3.851733 4.926655 21 H 5.004928 5.009560 6.183134 3.939045 4.741038 22 O 2.976499 4.530651 4.948889 3.212163 4.215202 23 O 4.513677 2.977281 4.306472 2.561305 3.463388 11 12 13 14 15 11 H 0.000000 12 C 2.173893 0.000000 13 H 2.931162 1.110595 0.000000 14 H 2.153901 1.171207 1.850119 0.000000 15 C 2.025440 2.881729 3.743941 2.012722 0.000000 16 C 2.386367 3.012665 4.117827 2.935080 2.322642 17 C 2.952057 2.644246 3.704438 2.386408 2.321397 18 H 1.660483 2.460963 3.056506 1.630415 1.190037 19 H 3.075768 3.836807 4.912014 3.941764 3.305669 20 H 3.960481 3.227590 4.177478 3.083996 3.303609 21 H 2.967514 3.937141 4.738800 2.965710 1.091253 22 O 2.842931 2.577574 3.477875 1.720539 1.475763 23 O 1.702773 3.189545 4.192478 2.814886 1.476320 16 17 18 19 20 16 C 0.000000 17 C 1.378827 0.000000 18 H 3.064378 3.060531 0.000000 19 H 1.072696 2.252120 4.026480 0.000000 20 H 2.252034 1.072416 4.019986 2.844065 0.000000 21 H 3.071406 3.072548 1.921578 3.949566 3.951314 22 O 2.292155 1.415462 2.167527 3.338046 2.106376 23 O 1.416180 2.291369 2.171851 2.108985 3.337607 21 22 23 21 H 0.000000 22 O 2.109669 0.000000 23 O 2.106639 2.355358 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021278 0.731377 -0.497375 2 6 0 1.119117 1.369658 0.288446 3 6 0 1.132815 -1.371545 0.244539 4 6 0 2.027366 -0.698729 -0.520148 5 1 0 2.669912 1.282057 -1.173736 6 1 0 1.076608 2.459272 0.255614 7 1 0 1.104148 -2.460024 0.174731 8 1 0 2.680972 -1.221785 -1.213534 9 6 0 0.333136 -0.798915 1.381259 10 1 0 0.657773 -1.233687 2.349939 11 1 0 -0.787764 -1.107723 1.197913 12 6 0 0.325732 0.747817 1.405041 13 1 0 0.646420 1.155092 2.387236 14 1 0 -0.793373 1.045923 1.230509 15 6 0 -2.211341 -0.008336 0.266685 16 6 0 -0.476659 -0.672543 -1.127723 17 6 0 -0.485296 0.706161 -1.111412 18 1 0 -2.013909 -0.014534 1.440214 19 1 0 0.000703 -1.394704 -1.761194 20 1 0 -0.016830 1.449099 -1.726763 21 1 0 -3.264607 -0.016198 -0.018625 22 8 0 -1.550732 1.179316 -0.308603 23 8 0 -1.533886 -1.175874 -0.331170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998822 1.2044371 1.1036734 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 389.5444606467 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.004801 -0.020299 -0.002224 Ang= -2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.374238631596E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0010 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 -0.002549693 -0.004671066 0.010063501 2 6 0.011073168 -0.006946939 0.023002467 3 6 -0.000638461 0.014068786 0.023256985 4 6 -0.005795800 -0.000521499 0.010444471 5 1 -0.001049470 0.000937824 0.000537763 6 1 0.003411464 0.000024353 -0.001639048 7 1 0.001716730 0.003082933 -0.001720696 8 1 0.000225026 -0.001461680 0.000520114 9 6 0.003996144 -0.000670252 0.003145597 10 1 -0.001771818 -0.003977963 -0.003948281 11 1 -0.005087687 0.007810595 0.043460332 12 6 0.000830178 0.003515058 0.003904208 13 1 -0.004295917 0.000509426 -0.003995576 14 1 0.005378919 -0.008487098 0.041886205 15 6 0.006361379 0.003661740 -0.003564830 16 6 0.009516283 -0.016283719 -0.030453683 17 6 -0.009573019 0.016163614 -0.029872965 18 1 -0.019100058 -0.010406248 -0.029091323 19 1 0.003215813 0.003331958 -0.005559002 20 1 0.004329451 0.000958492 -0.005190574 21 1 -0.002318244 -0.001599657 -0.000487189 22 8 -0.003715059 0.009222296 -0.021682205 23 8 0.005840671 -0.008260955 -0.023016270 ------------------------------------------------------------------- Cartesian Forces: Max 0.043460332 RMS 0.012582365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040434188 RMS 0.005896138 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.93D-02 DEPred=-3.94D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 8.4853D-01 1.9402D+00 Trust test= 9.99D-01 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01085 0.01621 0.02162 0.02167 0.02170 Eigenvalues --- 0.02177 0.02186 0.02201 0.02320 0.02497 Eigenvalues --- 0.02647 0.03006 0.03214 0.03982 0.04309 Eigenvalues --- 0.04648 0.05117 0.05655 0.06058 0.06239 Eigenvalues --- 0.06383 0.06542 0.06574 0.07048 0.07524 Eigenvalues --- 0.08565 0.08696 0.12541 0.13883 0.15086 Eigenvalues --- 0.15133 0.15698 0.15772 0.15913 0.15946 Eigenvalues --- 0.16525 0.19810 0.20289 0.21430 0.23799 Eigenvalues --- 0.24604 0.28300 0.29724 0.30864 0.31888 Eigenvalues --- 0.33664 0.33710 0.33719 0.33726 0.34604 Eigenvalues --- 0.34714 0.34874 0.37230 0.37465 0.37713 Eigenvalues --- 0.40899 0.43429 0.45100 0.46101 0.50399 Eigenvalues --- 0.527171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.19147699D-02 EMin= 1.08512305D-02 Quartic linear search produced a step of 0.82176. Iteration 1 RMS(Cart)= 0.05307365 RMS(Int)= 0.00626498 Iteration 2 RMS(Cart)= 0.00554306 RMS(Int)= 0.00317312 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00317307 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00317307 Iteration 1 RMS(Cart)= 0.00027151 RMS(Int)= 0.00006164 Iteration 2 RMS(Cart)= 0.00003050 RMS(Int)= 0.00006468 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00006546 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00006558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56252 0.00686 -0.02072 0.04010 0.01959 2.58211 R2 2.70288 0.00360 -0.00986 0.02086 0.01130 2.71418 R3 2.05402 -0.00025 -0.00666 0.00374 -0.00292 2.05110 R4 2.06157 0.00173 -0.00440 0.01156 0.00716 2.06873 R5 2.84272 -0.00329 -0.05167 0.01620 -0.03547 2.80725 R6 4.21454 0.03999 0.00000 0.00000 0.00000 4.21455 R7 2.56171 0.00765 -0.02474 0.04568 0.02101 2.58272 R8 2.06187 0.00186 -0.00422 0.01203 0.00781 2.06968 R9 2.84058 -0.00302 -0.05140 0.01716 -0.03441 2.80617 R10 4.20952 0.04043 0.00000 0.00000 0.00000 4.20951 R11 2.05414 -0.00019 -0.00682 0.00413 -0.00269 2.05145 R12 2.09815 -0.00579 -0.01881 -0.01465 -0.03346 2.06469 R13 2.22426 -0.00570 -0.01290 -0.03399 -0.04933 2.17493 R14 2.92328 -0.00016 -0.01634 -0.00897 -0.02909 2.89419 R15 3.13786 0.00391 0.05515 0.06990 0.13432 3.27218 R16 3.21777 0.01957 0.17554 0.08821 0.26361 3.48138 R17 2.09872 -0.00581 -0.01830 -0.01508 -0.03338 2.06534 R18 2.21326 -0.00493 -0.00778 -0.03373 -0.04364 2.16962 R19 3.08104 0.00406 0.05809 0.06837 0.13563 3.21667 R20 3.25135 0.01840 0.17559 0.08181 0.25742 3.50877 R21 2.24884 -0.00826 0.00281 -0.05669 -0.05981 2.18903 R22 2.06217 -0.00076 -0.00779 0.00258 -0.00521 2.05696 R23 2.78879 -0.00617 -0.02439 -0.02138 -0.05539 2.73340 R24 2.78984 -0.00619 -0.02438 -0.02209 -0.05636 2.73348 R25 2.60561 -0.00611 -0.01375 -0.00629 -0.01783 2.58777 R26 2.02710 -0.00214 -0.00611 -0.00493 -0.01105 2.01606 R27 2.67619 -0.00423 0.03880 -0.03811 0.00157 2.67776 R28 2.02657 -0.00196 -0.00559 -0.00444 -0.01003 2.01654 R29 2.67484 -0.00361 0.02929 -0.02804 0.00224 2.67708 A1 2.07452 -0.00084 -0.00949 0.00066 -0.01247 2.06205 A2 2.11665 0.00192 0.01247 0.00687 0.02016 2.13681 A3 2.08761 -0.00122 -0.00524 -0.00937 -0.01325 2.07437 A4 2.06987 0.00351 0.02288 0.01720 0.03836 2.10823 A5 2.19747 -0.00175 -0.00026 -0.02606 -0.03375 2.16372 A6 1.99837 -0.00242 -0.03148 0.00048 -0.02979 1.96857 A7 2.06733 0.00372 0.02239 0.01911 0.03971 2.10704 A8 2.20008 -0.00202 -0.00141 -0.02697 -0.03576 2.16432 A9 1.99812 -0.00236 -0.03009 -0.00021 -0.02913 1.96899 A10 2.07655 -0.00107 -0.01130 0.00064 -0.01444 2.06211 A11 2.08730 -0.00118 -0.00377 -0.01065 -0.01295 2.07434 A12 2.11506 0.00211 0.01296 0.00786 0.02163 2.13669 A13 1.93375 -0.00114 0.02285 -0.01293 0.01178 1.94554 A14 1.86386 -0.00071 -0.06887 0.01864 -0.05020 1.81365 A15 1.97694 0.00175 -0.00110 0.01051 0.00707 1.98402 A16 1.88768 -0.00040 0.01679 -0.01777 -0.00152 1.88616 A17 1.96007 0.00082 0.01637 -0.01175 0.00386 1.96393 A18 1.83399 -0.00046 0.01106 0.01513 0.02533 1.85932 A19 2.10337 0.00405 0.01631 0.02229 0.03265 2.13602 A20 2.17447 0.00810 0.01530 0.00490 0.01691 2.19138 A21 1.40385 -0.01143 -0.07292 -0.07880 -0.14462 1.25923 A22 1.98164 0.00171 -0.00699 0.01287 0.00331 1.98496 A23 1.93111 -0.00108 0.02468 -0.01273 0.01417 1.94528 A24 1.86306 -0.00078 -0.06420 0.01299 -0.05131 1.81175 A25 1.95939 0.00081 0.01635 -0.01039 0.00521 1.96460 A26 1.83048 -0.00047 0.01067 0.01450 0.02452 1.85500 A27 1.89058 -0.00033 0.01686 -0.01587 0.00030 1.89087 A28 2.13009 0.00375 0.01397 0.02336 0.03105 2.16113 A29 2.18174 0.00802 0.01633 -0.00196 0.01095 2.19270 A30 1.40601 -0.01135 -0.07316 -0.07704 -0.14330 1.26271 A31 2.00195 0.00144 0.02515 0.01632 0.04518 2.04712 A32 1.89056 -0.00065 0.00403 -0.01858 -0.01857 1.87199 A33 1.89557 -0.00054 0.00130 -0.01838 -0.02105 1.87452 A34 1.91339 -0.00018 -0.00132 -0.00278 -0.00378 1.90961 A35 1.90851 -0.00021 0.00135 -0.00319 -0.00170 1.90681 A36 1.84748 0.00002 -0.03426 0.02766 -0.00456 1.84292 A37 2.32257 0.00406 0.02308 0.01641 0.03368 2.35625 A38 1.92203 -0.00010 -0.01976 0.00737 -0.01492 1.90710 A39 2.00987 -0.00480 -0.02031 -0.02838 -0.05171 1.95816 A40 2.32291 0.00400 0.02531 0.01321 0.03254 2.35546 A41 1.92375 -0.00031 -0.02333 0.00891 -0.01691 1.90684 A42 2.00719 -0.00455 -0.01878 -0.02850 -0.05029 1.95690 A43 1.42695 -0.00430 -0.02138 -0.02274 -0.05063 1.37632 A44 1.55283 0.00929 0.05743 0.05538 0.11335 1.66619 A45 1.56477 0.00925 0.05651 0.05703 0.11418 1.67895 A46 1.35506 0.00251 0.02029 0.03455 0.05214 1.40720 A47 1.72148 -0.00170 0.00693 -0.06135 -0.05551 1.66597 A48 1.86400 0.00013 0.04167 -0.02576 0.01733 1.88133 A49 1.37532 0.00234 0.02096 0.03347 0.05163 1.42695 A50 1.73529 -0.00195 0.00484 -0.06569 -0.06155 1.67374 A51 1.86426 0.00027 0.03566 -0.02015 0.01694 1.88120 D1 -3.07605 0.00065 0.02099 0.01208 0.02788 -3.04817 D2 0.27700 0.00479 0.08903 0.06167 0.14870 0.42570 D3 -0.03550 -0.00098 -0.01139 -0.00957 -0.02410 -0.05960 D4 -2.96564 0.00316 0.05665 0.04002 0.09672 -2.86892 D5 -0.00095 0.00006 -0.00144 0.00243 0.00125 0.00030 D6 3.04263 -0.00143 -0.03061 -0.02171 -0.04879 2.99383 D7 -3.04322 0.00147 0.02975 0.02277 0.04935 -2.99387 D8 0.00036 -0.00002 0.00058 -0.00138 -0.00069 -0.00033 D9 -0.26347 -0.00494 -0.08360 -0.06257 -0.14585 -0.40933 D10 1.95805 -0.00337 -0.04722 -0.07692 -0.12385 1.83420 D11 -2.27165 -0.00480 -0.05029 -0.09517 -0.14570 -2.41734 D12 3.08205 -0.00157 -0.02146 -0.01669 -0.04095 3.04109 D13 -0.97961 0.00000 0.01492 -0.03104 -0.01895 -0.99856 D14 1.07387 -0.00143 0.01186 -0.04929 -0.04080 1.03308 D15 3.07747 -0.00071 -0.01798 -0.01658 -0.02942 3.04805 D16 0.03550 0.00100 0.01230 0.00904 0.02463 0.06013 D17 -0.27670 -0.00482 -0.08779 -0.06415 -0.14972 -0.42642 D18 2.96452 -0.00311 -0.05751 -0.03853 -0.09568 2.86884 D19 -1.95686 0.00331 0.04689 0.07770 0.12414 -1.83273 D20 2.27441 0.00482 0.05411 0.09503 0.14875 2.42316 D21 0.26400 0.00488 0.08597 0.05953 0.14529 0.40930 D22 0.97946 -0.00001 -0.01720 0.03400 0.01974 0.99920 D23 -1.07245 0.00150 -0.00998 0.05132 0.04435 -1.02810 D24 -3.08285 0.00156 0.02188 0.01583 0.04089 -3.04196 D25 -2.39843 0.00174 0.06729 0.04638 0.11689 -2.28153 D26 -0.65467 -0.00531 -0.01128 -0.04342 -0.04892 -0.70359 D27 1.80274 0.00368 0.06873 0.06086 0.13032 1.93306 D28 -2.73669 -0.00337 -0.00985 -0.02893 -0.03550 -2.77218 D29 -0.29398 0.00317 0.03628 0.07538 0.11270 -0.18127 D30 1.44978 -0.00388 -0.04229 -0.01441 -0.05311 1.39667 D31 -0.00040 0.00001 -0.00175 0.00236 0.00058 0.00019 D32 -2.20710 -0.00060 -0.04290 0.01789 -0.02634 -2.23344 D33 2.02702 -0.00034 -0.07681 0.03349 -0.04456 1.98247 D34 2.20660 0.00059 0.04127 -0.01647 0.02616 2.23276 D35 -0.00010 -0.00003 0.00012 -0.00094 -0.00077 -0.00086 D36 -2.04916 0.00023 -0.03380 0.01467 -0.01898 -2.06814 D37 -2.02852 0.00026 0.07543 -0.03471 0.04199 -1.98653 D38 2.04796 -0.00036 0.03428 -0.01918 0.01506 2.06302 D39 -0.00110 -0.00010 0.00037 -0.00357 -0.00315 -0.00426 D40 0.38331 -0.00485 -0.05481 -0.10321 -0.15286 0.23045 D41 1.95062 0.00324 -0.00414 -0.05320 -0.05757 1.89305 D42 -1.79265 -0.00836 -0.03194 -0.06622 -0.09358 -1.88623 D43 -0.22534 -0.00028 0.01874 -0.01621 0.00171 -0.22363 D44 -1.92050 0.00120 0.01453 0.03568 0.04966 -1.87084 D45 -0.08040 0.00207 0.05277 0.02942 0.08014 -0.00026 D46 0.18462 -0.00010 -0.01350 0.00893 -0.00502 0.17960 D47 2.02472 0.00076 0.02474 0.00266 0.02546 2.05018 D48 2.41425 -0.00181 -0.07473 -0.04300 -0.12094 2.29331 D49 0.63995 0.00520 0.00666 0.05059 0.05138 0.69133 D50 0.30655 -0.00316 -0.03913 -0.07155 -0.11167 0.19488 D51 -1.46776 0.00385 0.04226 0.02203 0.06065 -1.40710 D52 -1.78894 -0.00368 -0.07135 -0.05931 -0.13144 -1.92038 D53 2.71994 0.00333 0.01003 0.03428 0.04088 2.76082 D54 -0.39169 0.00492 0.05699 0.10178 0.15350 -0.23820 D55 -1.94521 -0.00315 0.00560 0.05400 0.05989 -1.88533 D56 1.80024 0.00811 0.03168 0.05497 0.08237 1.88261 D57 0.24672 0.00004 -0.01971 0.00719 -0.01124 0.23548 D58 1.93847 -0.00117 -0.01745 -0.02804 -0.04427 1.89419 D59 0.09843 -0.00186 -0.06092 -0.01628 -0.07485 0.02357 D60 -0.20300 0.00037 0.01440 -0.00077 0.01360 -0.18940 D61 -2.04304 -0.00033 -0.02907 0.01099 -0.01698 -2.06002 D62 2.41236 0.00238 0.01361 0.01727 0.02706 2.43941 D63 -2.44379 -0.00211 -0.01251 -0.00665 -0.01514 -2.45893 D64 -1.72741 0.00266 0.03161 0.01079 0.03908 -1.68832 D65 -0.30037 -0.00184 0.00549 -0.01313 -0.00311 -0.30348 D66 0.27147 0.00206 -0.00597 0.02410 0.01415 0.28562 D67 1.69850 -0.00244 -0.03208 0.00017 -0.02805 1.67046 D68 0.29112 0.00033 -0.01765 0.00965 -0.01143 0.27968 D69 1.95642 -0.00079 -0.01383 -0.04081 -0.05774 1.89868 D70 2.48741 0.00158 0.01543 0.01563 0.02997 2.51737 D71 -2.13048 0.00046 0.01926 -0.03483 -0.01634 -2.14681 D72 -1.73913 0.00126 -0.00331 0.02576 0.02357 -1.71556 D73 -0.07383 0.00013 0.00051 -0.02470 -0.02274 -0.09656 D74 -0.26978 -0.00063 0.01762 -0.02096 0.00016 -0.26962 D75 -1.95538 0.00082 0.01360 0.03577 0.05234 -1.90303 D76 -2.46620 -0.00194 -0.01539 -0.02684 -0.04097 -2.50717 D77 2.13138 -0.00049 -0.01941 0.02989 0.01122 2.14260 D78 1.75707 -0.00163 0.00490 -0.03714 -0.03319 1.72388 D79 0.07147 -0.00018 0.00087 0.01960 0.01899 0.09047 D80 -0.00089 -0.00004 -0.00038 -0.00145 -0.00178 -0.00267 D81 2.86222 -0.00493 -0.10497 -0.03587 -0.14481 2.71741 D82 -2.86725 0.00480 0.10777 0.02500 0.13685 -2.73040 D83 -0.00413 -0.00010 0.00318 -0.00941 -0.00619 -0.01032 D84 -1.45802 -0.00176 -0.03033 -0.02059 -0.04584 -1.50386 D85 -0.04339 0.00018 -0.00303 -0.00620 -0.00817 -0.05156 D86 1.90470 0.00073 0.05259 -0.00598 0.04517 1.94987 D87 -2.96385 0.00267 0.07989 0.00841 0.08284 -2.88101 D88 1.43936 0.00215 0.02541 0.03735 0.05791 1.49727 D89 0.04989 -0.00003 -0.00143 0.02077 0.01825 0.06814 D90 -1.92558 -0.00041 -0.05415 0.01584 -0.03659 -1.96217 D91 2.96813 -0.00258 -0.08100 -0.00074 -0.07625 2.89188 Item Value Threshold Converged? Maximum Force 0.014119 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.226888 0.001800 NO RMS Displacement 0.055091 0.001200 NO Predicted change in Energy=-2.062975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.333552 0.893531 0.033925 2 6 0 -1.994854 0.923847 -0.238096 3 6 0 -3.361929 3.281857 -0.245578 4 6 0 -4.054007 2.136041 0.030198 5 1 0 -3.890588 -0.034668 0.112911 6 1 0 -1.421033 -0.003635 -0.332619 7 1 0 -3.883034 4.239953 -0.345677 8 1 0 -5.136702 2.114004 0.106162 9 6 0 -1.900549 3.440479 -0.035054 10 1 0 -1.687305 4.050795 0.845737 11 1 0 -1.548290 4.020175 -0.964834 12 6 0 -1.132430 2.115495 -0.030710 13 1 0 -0.498264 2.001289 0.852065 14 1 0 -0.458494 2.131030 -0.960083 15 6 0 -0.813997 3.165016 -2.822730 16 6 0 -3.032076 2.690214 -2.367668 17 6 0 -2.353447 1.500818 -2.362360 18 1 0 -0.189525 3.516013 -1.912404 19 1 0 -4.051095 2.976790 -2.500507 20 1 0 -2.625907 0.476697 -2.487499 21 1 0 -0.423276 3.391393 -3.813139 22 8 0 -0.996104 1.735962 -2.692842 23 8 0 -2.134898 3.739066 -2.688440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366392 0.000000 3 C 2.404793 2.725649 0.000000 4 C 1.436280 2.404477 1.366719 0.000000 5 H 1.085395 2.153083 3.377475 2.178423 0.000000 6 H 2.144060 1.094727 3.816951 3.412096 2.509614 7 H 3.412414 3.817507 1.095225 2.144052 4.299157 8 H 2.178559 3.377306 2.153468 1.085581 2.483875 9 C 2.923217 2.526571 1.484962 2.518570 4.007343 10 H 3.652051 3.323716 2.141634 3.151613 4.699202 11 H 3.736386 3.211669 2.086079 3.289174 4.805169 12 C 2.518395 1.485534 2.525319 2.922284 3.500181 13 H 3.152037 2.142222 3.323440 3.651976 4.024839 14 H 3.284116 2.083017 3.203881 3.729396 4.197718 15 C 4.434893 3.619060 3.625923 4.437978 5.321784 16 C 3.014399 2.954819 2.227579 2.664809 3.783556 17 C 2.659245 2.230242 2.944469 3.003289 3.293553 18 H 4.533267 3.575170 3.591278 4.540071 5.514264 19 H 3.358300 3.682554 2.377545 2.666708 3.990563 20 H 2.651810 2.378652 3.665633 3.336419 2.936503 21 H 5.432212 4.619478 4.623329 5.434092 6.258916 22 O 3.688985 2.771788 3.738451 4.114095 4.402888 23 O 4.116443 3.734870 2.771681 3.693732 5.017079 6 7 8 9 10 6 H 0.000000 7 H 4.906084 0.000000 8 H 4.299200 2.509084 0.000000 9 C 3.490044 2.160068 3.500309 0.000000 10 H 4.230583 2.505289 4.024484 1.092589 0.000000 11 H 4.075162 2.425425 4.202050 1.150924 1.816159 12 C 2.159897 3.489749 4.006611 1.531538 2.195776 13 H 2.504935 4.231179 4.699381 2.196509 2.369459 14 H 2.424250 4.068480 4.798208 2.156354 2.908000 15 C 4.075475 4.087820 5.326238 3.004599 3.873619 16 C 3.740817 2.685939 3.298682 2.698952 3.739727 17 C 2.693070 3.729545 3.770425 3.063291 4.151868 18 H 4.049723 4.076853 5.524020 2.541211 3.183815 19 H 4.527681 2.503422 2.952570 3.304287 4.235367 20 H 2.515145 4.508866 3.963830 3.914670 4.976506 21 H 4.963443 4.971245 6.261712 4.056930 4.872136 22 O 2.962671 4.484810 5.012174 3.284393 4.284595 23 O 4.479655 2.965705 4.411514 2.680398 3.576020 11 12 13 14 15 11 H 0.000000 12 C 2.161789 0.000000 13 H 2.911972 1.092933 0.000000 14 H 2.180951 1.148113 1.817222 0.000000 15 C 2.173076 2.999711 3.867566 2.159853 0.000000 16 C 2.436875 3.065995 4.154696 2.986186 2.313524 17 C 2.991407 2.702832 3.744957 2.440163 2.313309 18 H 1.731563 2.528100 3.167333 1.702186 1.158386 19 H 3.116244 3.919225 4.981360 3.999375 3.258536 20 H 4.004498 3.309373 4.243105 3.125300 3.259211 21 H 3.126318 4.054329 4.868485 3.119244 1.088494 22 O 2.916942 2.692504 3.589514 1.856760 1.446454 23 O 1.842267 3.271765 4.270084 2.895398 1.446495 16 17 18 19 20 16 C 0.000000 17 C 1.369390 0.000000 18 H 2.994880 2.990991 0.000000 19 H 1.066851 2.253794 3.943139 0.000000 20 H 2.253662 1.067108 3.937529 2.877811 0.000000 21 H 3.063802 3.066691 1.919105 3.880202 3.886433 22 O 2.271897 1.416647 2.104337 3.302970 2.069824 23 O 1.417008 2.272409 2.106291 2.070795 3.305226 21 22 23 21 H 0.000000 22 O 2.079339 0.000000 23 O 2.077373 2.304191 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047435 0.724360 -0.557673 2 6 0 1.115756 1.362858 0.211302 3 6 0 1.119102 -1.362735 0.194163 4 6 0 2.049422 -0.711890 -0.566643 5 1 0 2.684525 1.253399 -1.259326 6 1 0 1.018012 2.452862 0.183651 7 1 0 1.025279 -2.453114 0.151849 8 1 0 2.687842 -1.230424 -1.275181 9 6 0 0.466974 -0.774735 1.391700 10 1 0 0.869266 -1.198678 2.314838 11 1 0 -0.632149 -1.102878 1.297485 12 6 0 0.465231 0.756772 1.401381 13 1 0 0.865784 1.170728 2.330197 14 1 0 -0.632940 1.078054 1.306705 15 6 0 -2.236262 0.004224 0.336544 16 6 0 -0.560866 -0.685175 -1.102265 17 6 0 -0.555566 0.684204 -1.100220 18 1 0 -1.949244 0.009574 1.458796 19 1 0 -0.215032 -1.439937 -1.772267 20 1 0 -0.201746 1.437839 -1.767726 21 1 0 -3.297089 0.001864 0.092700 22 8 0 -1.605365 1.154177 -0.273216 23 8 0 -1.605869 -1.150001 -0.265715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9191245 1.1649489 1.0770317 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2399139711 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.005969 -0.022871 0.001572 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133541046531E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001545546 0.001240821 0.001249596 2 6 -0.006175405 -0.020244197 0.027787180 3 6 -0.021200081 0.004972800 0.027569818 4 6 0.001800343 0.000955582 0.001056560 5 1 0.000597666 0.000154759 -0.000032812 6 1 -0.002311706 -0.000808882 -0.002876275 7 1 -0.001727723 -0.001748049 -0.002745155 8 1 0.000566303 0.000459230 -0.000019878 9 6 0.009423065 0.003906549 -0.009656282 10 1 0.000161793 0.001486116 0.004404452 11 1 0.002589517 0.007346783 0.025317306 12 6 0.007311206 0.006206265 -0.009658762 13 1 0.001285672 -0.000514287 0.004165225 14 1 0.008681620 -0.001529780 0.024602630 15 6 0.010393140 0.005928880 0.003390766 16 6 0.003238181 -0.003908067 -0.024380609 17 6 -0.001619918 0.004444201 -0.025615911 18 1 -0.008712150 -0.004715964 -0.020722391 19 1 -0.001308290 0.001289208 0.000749863 20 1 0.000415490 -0.001702715 0.000638259 21 1 0.001203396 0.000464487 -0.002189892 22 8 0.001639132 -0.009814905 -0.011131065 23 8 -0.007796799 0.006131166 -0.011902621 ------------------------------------------------------------------- Cartesian Forces: Max 0.027787180 RMS 0.009897874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026355184 RMS 0.004155509 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.41D-02 DEPred=-2.06D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-01 DXNew= 1.4270D+00 2.6357D+00 Trust test= 1.17D+00 RLast= 8.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01075 0.01790 0.01918 0.02172 0.02191 Eigenvalues --- 0.02229 0.02266 0.02272 0.02278 0.02551 Eigenvalues --- 0.02657 0.02906 0.03225 0.03959 0.03999 Eigenvalues --- 0.04550 0.05147 0.05246 0.05962 0.06218 Eigenvalues --- 0.06292 0.06388 0.06693 0.06976 0.07415 Eigenvalues --- 0.08609 0.08658 0.12456 0.13451 0.14142 Eigenvalues --- 0.14835 0.15289 0.15422 0.15790 0.15878 Eigenvalues --- 0.16383 0.20249 0.20739 0.21159 0.23854 Eigenvalues --- 0.24540 0.28696 0.29679 0.31539 0.32041 Eigenvalues --- 0.33669 0.33709 0.33718 0.33726 0.34598 Eigenvalues --- 0.34714 0.35593 0.37230 0.37487 0.38293 Eigenvalues --- 0.40198 0.44791 0.45769 0.46607 0.50726 Eigenvalues --- 0.531831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15969799D-02 EMin= 1.07484624D-02 Quartic linear search produced a step of 0.41945. Iteration 1 RMS(Cart)= 0.03703737 RMS(Int)= 0.00397694 Iteration 2 RMS(Cart)= 0.00337845 RMS(Int)= 0.00242970 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00242968 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00242968 Iteration 1 RMS(Cart)= 0.00005623 RMS(Int)= 0.00001405 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001530 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58211 -0.00190 0.00822 -0.01436 -0.00580 2.57630 R2 2.71418 -0.00006 0.00474 -0.00522 0.00025 2.71442 R3 2.05110 -0.00044 -0.00122 -0.00326 -0.00449 2.04661 R4 2.06873 -0.00028 0.00300 -0.00288 0.00012 2.06886 R5 2.80725 0.01638 -0.01488 0.04158 0.02647 2.83372 R6 4.21455 0.02618 0.00000 0.00000 0.00000 4.21454 R7 2.58272 -0.00222 0.00881 -0.01685 -0.00769 2.57503 R8 2.06968 -0.00046 0.00328 -0.00357 -0.00030 2.06938 R9 2.80617 0.01651 -0.01443 0.04156 0.02682 2.83299 R10 4.20951 0.02636 0.00000 0.00000 0.00000 4.20952 R11 2.05145 -0.00058 -0.00113 -0.00383 -0.00496 2.04649 R12 2.06469 0.00441 -0.01404 0.01386 -0.00017 2.06452 R13 2.17493 -0.00124 -0.02069 -0.00997 -0.03196 2.14297 R14 2.89419 0.00669 -0.01220 0.02225 0.00570 2.89989 R15 3.27218 0.00787 0.05634 0.10324 0.16777 3.43994 R16 3.48138 0.01074 0.11057 0.12013 0.23171 3.71309 R17 2.06534 0.00416 -0.01400 0.01312 -0.00088 2.06447 R18 2.16962 -0.00024 -0.01831 -0.00367 -0.02338 2.14624 R19 3.21667 0.00788 0.05689 0.10551 0.17031 3.38697 R20 3.50877 0.01036 0.10798 0.12476 0.23422 3.74299 R21 2.18903 -0.00616 -0.02509 -0.02781 -0.05879 2.13024 R22 2.05696 0.00252 -0.00219 0.00860 0.00642 2.06337 R23 2.73340 0.00645 -0.02323 0.03149 0.00010 2.73350 R24 2.73348 0.00670 -0.02364 0.03274 0.00091 2.73439 R25 2.58777 0.00726 -0.00748 0.02010 0.01392 2.60169 R26 2.01606 0.00150 -0.00463 0.00519 0.00056 2.01661 R27 2.67776 0.00061 0.00066 0.01762 0.01868 2.69644 R28 2.01654 0.00145 -0.00421 0.00501 0.00080 2.01734 R29 2.67708 0.00030 0.00094 0.01267 0.01418 2.69125 A1 2.06205 0.00290 -0.00523 0.01040 0.00348 2.06553 A2 2.13681 -0.00185 0.00845 -0.00808 0.00073 2.13753 A3 2.07437 -0.00113 -0.00556 -0.00364 -0.00864 2.06573 A4 2.10823 -0.00172 0.01609 -0.00989 0.00633 2.11456 A5 2.16372 -0.00130 -0.01416 0.00007 -0.01770 2.14602 A6 1.96857 0.00309 -0.01250 0.02113 0.00957 1.97815 A7 2.10704 -0.00167 0.01666 -0.00945 0.00728 2.11432 A8 2.16432 -0.00139 -0.01500 -0.00123 -0.01988 2.14444 A9 1.96899 0.00311 -0.01222 0.02146 0.01025 1.97924 A10 2.06211 0.00288 -0.00606 0.00920 0.00146 2.06357 A11 2.07434 -0.00110 -0.00543 -0.00249 -0.00732 2.06702 A12 2.13669 -0.00185 0.00907 -0.00760 0.00179 2.13848 A13 1.94554 -0.00083 0.00494 -0.00586 -0.00011 1.94542 A14 1.81365 0.00385 -0.02106 0.00646 -0.01361 1.80004 A15 1.98402 -0.00156 0.00297 -0.00373 -0.00112 1.98289 A16 1.88616 -0.00136 -0.00064 0.00211 0.00135 1.88752 A17 1.96393 0.00017 0.00162 -0.00772 -0.00685 1.95709 A18 1.85932 0.00007 0.01062 0.01132 0.02119 1.88051 A19 2.13602 0.00125 0.01369 0.01504 0.02052 2.15654 A20 2.19138 0.00337 0.00709 -0.02483 -0.01927 2.17211 A21 1.25923 -0.00412 -0.06066 -0.05045 -0.10548 1.15375 A22 1.98496 -0.00184 0.00139 -0.00833 -0.00736 1.97760 A23 1.94528 -0.00068 0.00595 -0.00514 0.00141 1.94669 A24 1.81175 0.00408 -0.02152 0.01532 -0.00466 1.80709 A25 1.96460 0.00011 0.00219 -0.01067 -0.00909 1.95551 A26 1.85500 0.00014 0.01029 0.01602 0.02519 1.88020 A27 1.89087 -0.00144 0.00012 -0.00350 -0.00363 1.88725 A28 2.16113 0.00074 0.01302 0.00953 0.01402 2.17515 A29 2.19270 0.00352 0.00459 -0.01623 -0.01372 2.17898 A30 1.26271 -0.00407 -0.06011 -0.05277 -0.10725 1.15547 A31 2.04712 0.00044 0.01895 0.00230 0.02438 2.07150 A32 1.87199 -0.00068 -0.00779 -0.00830 -0.01917 1.85282 A33 1.87452 -0.00086 -0.00883 -0.00858 -0.02029 1.85423 A34 1.90961 -0.00013 -0.00159 0.00086 -0.00064 1.90897 A35 1.90681 0.00014 -0.00071 0.00593 0.00522 1.91203 A36 1.84292 0.00118 -0.00191 0.00830 0.00879 1.85171 A37 2.35625 0.00045 0.01413 0.00653 0.02011 2.37636 A38 1.90710 0.00083 -0.00626 0.00639 -0.00205 1.90505 A39 1.95816 -0.00107 -0.02169 -0.00395 -0.02549 1.93267 A40 2.35546 0.00041 0.01365 0.00979 0.02297 2.37843 A41 1.90684 0.00110 -0.00709 0.00750 -0.00166 1.90518 A42 1.95690 -0.00116 -0.02110 -0.00027 -0.02142 1.93547 A43 1.37632 -0.00132 -0.02124 -0.02285 -0.04866 1.32767 A44 1.66619 0.00498 0.04755 0.04370 0.09112 1.75731 A45 1.67895 0.00474 0.04789 0.04135 0.08932 1.76827 A46 1.40720 -0.00009 0.02187 0.01405 0.03415 1.44135 A47 1.66597 -0.00117 -0.02328 -0.02866 -0.05139 1.61458 A48 1.88133 -0.00153 0.00727 -0.01017 -0.00218 1.87915 A49 1.42695 -0.00007 0.02166 0.01668 0.03653 1.46348 A50 1.67374 -0.00112 -0.02582 -0.02641 -0.05181 1.62192 A51 1.88120 -0.00158 0.00711 -0.01271 -0.00481 1.87639 D1 -3.04817 0.00164 0.01170 0.04000 0.05024 -2.99793 D2 0.42570 0.00081 0.06237 -0.00661 0.05508 0.48078 D3 -0.05960 0.00093 -0.01011 0.02967 0.01868 -0.04093 D4 -2.86892 0.00010 0.04057 -0.01694 0.02352 -2.84540 D5 0.00030 -0.00004 0.00052 -0.00213 -0.00151 -0.00121 D6 2.99383 -0.00073 -0.02047 -0.00927 -0.02851 2.96532 D7 -2.99387 0.00073 0.02070 0.00828 0.02794 -2.96593 D8 -0.00033 0.00004 -0.00029 0.00115 0.00094 0.00061 D9 -0.40933 0.00034 -0.06118 0.01308 -0.04791 -0.45724 D10 1.83420 -0.00168 -0.05195 -0.01331 -0.06540 1.76880 D11 -2.41734 -0.00140 -0.06111 -0.01124 -0.07160 -2.48894 D12 3.04109 0.00031 -0.01718 -0.02530 -0.04334 2.99775 D13 -0.99856 -0.00171 -0.00795 -0.05169 -0.06084 -1.05940 D14 1.03308 -0.00143 -0.01711 -0.04962 -0.06703 0.96605 D15 3.04805 -0.00149 -0.01234 -0.03579 -0.04654 3.00151 D16 0.06013 -0.00086 0.01033 -0.02891 -0.01755 0.04258 D17 -0.42642 -0.00076 -0.06280 0.00874 -0.05321 -0.47964 D18 2.86884 -0.00013 -0.04013 0.01562 -0.02422 2.84462 D19 -1.83273 0.00167 0.05207 0.01053 0.06284 -1.76989 D20 2.42316 0.00150 0.06239 0.00718 0.06886 2.49202 D21 0.40930 -0.00016 0.06094 -0.00844 0.05234 0.46164 D22 0.99920 0.00161 0.00828 0.04705 0.05666 1.05586 D23 -1.02810 0.00144 0.01860 0.04370 0.06268 -0.96542 D24 -3.04196 -0.00021 0.01715 0.02808 0.04616 -2.99580 D25 -2.28153 0.00186 0.04903 0.05911 0.10996 -2.17157 D26 -0.70359 -0.00080 -0.02052 -0.01584 -0.03194 -0.73553 D27 1.93306 0.00149 0.05466 0.06159 0.11631 2.04937 D28 -2.77218 -0.00117 -0.01489 -0.01336 -0.02560 -2.79778 D29 -0.18127 0.00200 0.04727 0.06324 0.11163 -0.06964 D30 1.39667 -0.00067 -0.02228 -0.01172 -0.03027 1.36640 D31 0.00019 -0.00012 0.00024 -0.00348 -0.00325 -0.00306 D32 -2.23344 0.00234 -0.01105 0.02036 0.00895 -2.22449 D33 1.98247 0.00395 -0.01869 0.02047 0.00261 1.98508 D34 2.23276 -0.00249 0.01097 -0.02166 -0.01034 2.22242 D35 -0.00086 -0.00003 -0.00032 0.00218 0.00186 0.00100 D36 -2.06814 0.00158 -0.00796 0.00228 -0.00448 -2.07262 D37 -1.98653 -0.00401 0.01761 -0.01627 0.00085 -1.98568 D38 2.06302 -0.00155 0.00632 0.00757 0.01305 2.07608 D39 -0.00426 0.00006 -0.00132 0.00767 0.00671 0.00246 D40 0.23045 -0.00269 -0.06412 -0.08820 -0.14705 0.08340 D41 1.89305 0.00112 -0.02415 -0.05597 -0.07928 1.81377 D42 -1.88623 -0.00444 -0.03925 -0.03135 -0.06640 -1.95263 D43 -0.22363 -0.00063 0.00072 0.00088 0.00137 -0.22226 D44 -1.87084 0.00054 0.02083 0.00754 0.02687 -1.84397 D45 -0.00026 -0.00094 0.03362 -0.00111 0.02914 0.02888 D46 0.17960 -0.00054 -0.00211 -0.00638 -0.00904 0.17056 D47 2.05018 -0.00201 0.01068 -0.01503 -0.00677 2.04341 D48 2.29331 -0.00230 -0.05073 -0.07447 -0.12655 2.16676 D49 0.69133 0.00046 0.02155 0.00425 0.02161 0.71294 D50 0.19488 -0.00224 -0.04684 -0.07966 -0.12742 0.06746 D51 -1.40710 0.00053 0.02544 -0.00095 0.02074 -1.38636 D52 -1.92038 -0.00166 -0.05513 -0.07416 -0.12895 -2.04933 D53 2.76082 0.00111 0.01715 0.00456 0.01921 2.78004 D54 -0.23820 0.00289 0.06439 0.09739 0.15573 -0.08246 D55 -1.88533 -0.00118 0.02512 0.06264 0.08634 -1.79899 D56 1.88261 0.00475 0.03455 0.04703 0.07738 1.96000 D57 0.23548 0.00067 -0.00471 0.01227 0.00799 0.24347 D58 1.89419 -0.00103 -0.01857 -0.02670 -0.04382 1.85037 D59 0.02357 0.00037 -0.03140 -0.02117 -0.04936 -0.02579 D60 -0.18940 0.00055 0.00571 -0.00385 0.00254 -0.18686 D61 -2.06002 0.00194 -0.00712 0.00168 -0.00300 -2.06302 D62 2.43941 0.00033 0.01135 0.00240 0.01088 2.45029 D63 -2.45893 -0.00017 -0.00635 -0.01342 -0.01688 -2.47581 D64 -1.68832 -0.00009 0.01639 -0.00165 0.01135 -1.67697 D65 -0.30348 -0.00059 -0.00131 -0.01747 -0.01641 -0.31989 D66 0.28562 0.00054 0.00594 -0.00008 0.00345 0.28906 D67 1.67046 0.00003 -0.01176 -0.01591 -0.02431 1.64615 D68 0.27968 0.00026 -0.00480 0.01328 0.00554 0.28523 D69 1.89868 -0.00078 -0.02422 -0.01120 -0.03779 1.86089 D70 2.51737 0.00025 0.01257 0.01099 0.02239 2.53976 D71 -2.14681 -0.00079 -0.00685 -0.01348 -0.02094 -2.16776 D72 -1.71556 0.00099 0.00988 0.02287 0.03301 -1.68255 D73 -0.09656 -0.00005 -0.00954 -0.00161 -0.01032 -0.10689 D74 -0.26962 -0.00019 0.00007 0.00272 0.00555 -0.26406 D75 -1.90303 0.00082 0.02196 0.02386 0.04826 -1.85477 D76 -2.50717 -0.00024 -0.01718 0.00176 -0.01443 -2.52160 D77 2.14260 0.00077 0.00471 0.02290 0.02827 2.17087 D78 1.72388 -0.00079 -0.01392 -0.00668 -0.02114 1.70274 D79 0.09047 0.00021 0.00797 0.01446 0.02156 0.11203 D80 -0.00267 -0.00013 -0.00075 -0.00361 -0.00451 -0.00718 D81 2.71741 0.00072 -0.06074 0.04979 -0.01183 2.70558 D82 -2.73040 -0.00058 0.05740 -0.03150 0.02666 -2.70374 D83 -0.01032 0.00027 -0.00260 0.02190 0.01934 0.00902 D84 -1.50386 0.00024 -0.01923 -0.03110 -0.04724 -1.55110 D85 -0.05156 -0.00029 -0.00343 -0.02259 -0.02522 -0.07678 D86 1.94987 -0.00038 0.01895 -0.05422 -0.03487 1.91501 D87 -2.88101 -0.00091 0.03475 -0.04571 -0.01285 -2.89385 D88 1.49727 -0.00071 0.02429 -0.00733 0.01394 1.51121 D89 0.06814 -0.00018 0.00765 -0.01268 -0.00577 0.06237 D90 -1.96217 0.00020 -0.01535 0.03511 0.01908 -1.94309 D91 2.89188 0.00073 -0.03198 0.02975 -0.00063 2.89124 Item Value Threshold Converged? Maximum Force 0.016590 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.167164 0.001800 NO RMS Displacement 0.037826 0.001200 NO Predicted change in Energy=-9.139987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.338377 0.903221 0.055759 2 6 0 -2.008587 0.922662 -0.244112 3 6 0 -3.370956 3.286515 -0.245633 4 6 0 -4.056097 2.147467 0.054306 5 1 0 -3.904542 -0.017126 0.128915 6 1 0 -1.446651 -0.005913 -0.387454 7 1 0 -3.891320 4.239414 -0.388396 8 1 0 -5.136259 2.119719 0.126941 9 6 0 -1.901548 3.442550 0.007246 10 1 0 -1.711177 4.027398 0.910164 11 1 0 -1.549112 4.046429 -0.885558 12 6 0 -1.133224 2.114192 0.006133 13 1 0 -0.532031 1.987529 0.909468 14 1 0 -0.431834 2.121124 -0.887127 15 6 0 -0.812932 3.170383 -2.894540 16 6 0 -3.014522 2.681505 -2.359641 17 6 0 -2.323740 1.490726 -2.377642 18 1 0 -0.214802 3.508517 -2.000864 19 1 0 -4.032977 2.982136 -2.465325 20 1 0 -2.568488 0.458627 -2.498031 21 1 0 -0.435323 3.396174 -3.893866 22 8 0 -0.972938 1.739648 -2.753908 23 8 0 -2.133918 3.739266 -2.736078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363320 0.000000 3 C 2.402496 2.728343 0.000000 4 C 1.436409 2.404475 1.362649 0.000000 5 H 1.083021 2.148720 3.367350 2.171175 0.000000 6 H 2.145132 1.094793 3.816169 3.411951 2.511572 7 H 3.410748 3.816588 1.095069 2.144616 4.287880 8 H 2.171938 3.369415 2.148608 1.082957 2.466422 9 C 2.918051 2.534654 1.499152 2.514267 3.999519 10 H 3.624675 3.325687 2.153983 3.124946 4.666838 11 H 3.737285 3.221877 2.075112 3.282435 4.805173 12 C 2.516270 1.499543 2.538734 2.923460 3.498257 13 H 3.127318 2.155204 3.328831 3.629866 4.000217 14 H 3.289424 2.082289 3.226157 3.744632 4.202874 15 C 4.496906 3.675134 3.684248 4.501130 5.372109 16 C 3.016842 2.929317 2.227580 2.682763 3.777256 17 C 2.701128 2.230240 2.977748 3.057244 3.324964 18 H 4.557848 3.604231 3.618208 4.564179 5.529945 19 H 3.340691 3.643264 2.336226 2.654382 3.967638 20 H 2.704115 2.368326 3.703269 3.402879 2.985335 21 H 5.499280 4.681253 4.683970 5.500667 6.314180 22 O 3.766847 2.835332 3.799306 4.190256 4.471155 23 O 4.157911 3.762826 2.817369 3.743640 5.045174 6 7 8 9 10 6 H 0.000000 7 H 4.898899 0.000000 8 H 4.289070 2.511683 0.000000 9 C 3.500659 2.179614 3.496794 0.000000 10 H 4.245160 2.546415 3.997983 1.092497 0.000000 11 H 4.084125 2.402156 4.195830 1.134010 1.803120 12 C 2.178990 3.504185 4.004862 1.534554 2.193549 13 H 2.548009 4.247382 4.672124 2.192411 2.356152 14 H 2.409110 4.087044 4.812478 2.169361 2.915622 15 C 4.095844 4.110968 5.378141 3.111193 4.002136 16 C 3.683742 2.661139 3.316695 2.723978 3.768522 17 C 2.640088 3.737605 3.818224 3.110555 4.197571 18 H 4.058541 4.080569 5.538687 2.623350 3.313979 19 H 4.464870 2.431964 2.946326 3.296753 4.228150 20 H 2.434923 4.527118 4.030280 3.952850 5.008683 21 H 4.989179 4.994326 6.316251 4.167811 5.010484 22 O 2.978505 4.512363 5.077104 3.374338 4.382261 23 O 4.473783 2.974932 4.453523 2.769091 3.681957 11 12 13 14 15 11 H 0.000000 12 C 2.168320 0.000000 13 H 2.914728 1.092470 0.000000 14 H 2.226008 1.135741 1.804339 0.000000 15 C 2.312018 3.103552 3.993561 2.296931 0.000000 16 C 2.486637 3.075388 4.163104 3.025327 2.317782 17 C 3.059081 2.736499 3.776523 2.489647 2.317535 18 H 1.820340 2.610685 3.299101 1.792309 1.127277 19 H 3.130171 3.907684 4.963375 4.024957 3.253975 20 H 4.063437 3.327419 4.253910 3.150269 3.254661 21 H 3.273114 4.164197 5.006561 3.265922 1.091889 22 O 3.023895 2.789946 3.698130 1.980704 1.446507 23 O 1.964884 3.340954 4.350245 2.988995 1.446977 16 17 18 19 20 16 C 0.000000 17 C 1.376757 0.000000 18 H 2.941275 2.942968 0.000000 19 H 1.067145 2.270128 3.882172 0.000000 20 H 2.271407 1.067532 3.884436 2.917858 0.000000 21 H 3.084942 3.081523 1.909112 3.892977 3.889465 22 O 2.282675 1.424150 2.066577 3.315251 2.062103 23 O 1.426894 2.284828 2.068040 2.062275 3.317848 21 22 23 21 H 0.000000 22 O 2.081493 0.000000 23 O 2.084085 2.312285 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049579 0.749913 -0.575707 2 6 0 1.115638 1.364162 0.204739 3 6 0 1.149244 -1.362935 0.129456 4 6 0 2.067059 -0.685820 -0.616159 5 1 0 2.660818 1.292033 -1.286641 6 1 0 0.972216 2.448923 0.168770 7 1 0 1.032957 -2.447802 0.036090 8 1 0 2.690806 -1.173254 -1.355174 9 6 0 0.551739 -0.806043 1.386561 10 1 0 1.018550 -1.236177 2.275730 11 1 0 -0.522746 -1.165946 1.342607 12 6 0 0.529846 0.727750 1.429670 13 1 0 0.986120 1.118819 2.342012 14 1 0 -0.556338 1.058855 1.407740 15 6 0 -2.279758 -0.034293 0.353822 16 6 0 -0.573412 -0.649214 -1.089220 17 6 0 -0.607838 0.726783 -1.059125 18 1 0 -1.961040 -0.053999 1.434924 19 1 0 -0.218495 -1.395639 -1.764263 20 1 0 -0.287348 1.520628 -1.696871 21 1 0 -3.346553 -0.048658 0.121518 22 8 0 -1.679241 1.149295 -0.221401 23 8 0 -1.630952 -1.161745 -0.279932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9133399 1.1319545 1.0475826 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.1905512084 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.012756 -0.011092 -0.005300 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.254505181329E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 1.0001 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 -0.001180468 0.001315383 -0.000507530 2 6 0.001865529 -0.013864129 0.027582758 3 6 -0.010768560 0.008163726 0.028610876 4 6 0.000611183 -0.002530692 0.000082890 5 1 -0.000038397 -0.001466716 0.000298569 6 1 -0.001827815 0.000365013 -0.001176611 7 1 -0.000388085 -0.001909729 -0.001594103 8 1 -0.001318258 0.000605905 0.000246434 9 6 0.001943991 0.001219294 -0.013223843 10 1 -0.000712051 0.001287530 0.004446492 11 1 0.005691671 0.006031431 0.015369175 12 6 0.001216559 0.001285243 -0.013492072 13 1 0.000813492 -0.001436406 0.004354448 14 1 0.007012524 0.001461652 0.016070921 15 6 0.003809763 0.002433922 0.004583163 16 6 0.011532805 -0.005464669 -0.027176921 17 6 -0.000611881 0.014077126 -0.022978414 18 1 0.000078305 0.000136717 -0.011406807 19 1 -0.001443025 -0.000753779 0.000194465 20 1 -0.001107255 -0.000623372 0.001131051 21 1 0.000288834 0.000400777 -0.000475192 22 8 -0.005211256 -0.009023029 -0.005412442 23 8 -0.010257606 -0.001711197 -0.005527307 ------------------------------------------------------------------- Cartesian Forces: Max 0.028610876 RMS 0.008588130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023084527 RMS 0.003195329 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.08D-02 DEPred=-9.14D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 2.4000D+00 2.0540D+00 Trust test= 1.18D+00 RLast= 6.85D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.01520 0.01843 0.02178 0.02208 Eigenvalues --- 0.02244 0.02248 0.02281 0.02288 0.02444 Eigenvalues --- 0.02522 0.02966 0.03429 0.03935 0.03947 Eigenvalues --- 0.04563 0.05290 0.05341 0.05886 0.06026 Eigenvalues --- 0.06254 0.06500 0.06726 0.07314 0.07491 Eigenvalues --- 0.08648 0.08771 0.12558 0.13230 0.14024 Eigenvalues --- 0.14849 0.15239 0.15340 0.15707 0.15839 Eigenvalues --- 0.16364 0.20386 0.20475 0.21254 0.23921 Eigenvalues --- 0.24436 0.29212 0.29698 0.31542 0.32034 Eigenvalues --- 0.33673 0.33714 0.33726 0.33785 0.34647 Eigenvalues --- 0.34715 0.36186 0.37230 0.37342 0.37844 Eigenvalues --- 0.39985 0.44764 0.45462 0.45669 0.51204 Eigenvalues --- 0.518711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.08662441D-03 EMin= 9.56852015D-03 Quartic linear search produced a step of 0.92684. Iteration 1 RMS(Cart)= 0.06008499 RMS(Int)= 0.01042257 Iteration 2 RMS(Cart)= 0.01070258 RMS(Int)= 0.00383416 Iteration 3 RMS(Cart)= 0.00007580 RMS(Int)= 0.00383376 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00383376 Iteration 1 RMS(Cart)= 0.00019305 RMS(Int)= 0.00007988 Iteration 2 RMS(Cart)= 0.00005542 RMS(Int)= 0.00008786 Iteration 3 RMS(Cart)= 0.00001746 RMS(Int)= 0.00009323 Iteration 4 RMS(Cart)= 0.00000557 RMS(Int)= 0.00009516 Iteration 5 RMS(Cart)= 0.00000178 RMS(Int)= 0.00009580 Iteration 6 RMS(Cart)= 0.00000057 RMS(Int)= 0.00009600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57630 0.00098 -0.00538 0.00267 -0.00205 2.57425 R2 2.71442 0.00001 0.00023 -0.00180 -0.00077 2.71365 R3 2.04661 0.00129 -0.00416 0.00654 0.00238 2.04900 R4 2.06886 -0.00109 0.00011 -0.00573 -0.00562 2.06324 R5 2.83372 0.00772 0.02454 0.00115 0.02543 2.85915 R6 4.21454 0.02303 0.00000 0.00000 0.00000 4.21455 R7 2.57503 0.00221 -0.00713 0.00904 0.00201 2.57705 R8 2.06938 -0.00127 -0.00027 -0.00637 -0.00664 2.06274 R9 2.83299 0.00765 0.02485 0.00177 0.02626 2.85924 R10 4.20952 0.02308 0.00000 0.00000 0.00000 4.20951 R11 2.04649 0.00132 -0.00460 0.00686 0.00226 2.04875 R12 2.06452 0.00424 -0.00016 0.00947 0.00931 2.07383 R13 2.14297 0.00095 -0.02962 -0.00265 -0.03492 2.10805 R14 2.89989 0.00426 0.00528 0.00014 -0.00019 2.89970 R15 3.43994 0.00502 0.15549 0.07823 0.24358 3.68352 R16 3.71309 0.00758 0.21476 0.09414 0.31169 4.02478 R17 2.06447 0.00421 -0.00081 0.00975 0.00894 2.07341 R18 2.14624 -0.00151 -0.02167 -0.02337 -0.04630 2.09994 R19 3.38697 0.00524 0.15785 0.07458 0.24352 3.63049 R20 3.74299 0.00660 0.21709 0.06841 0.28689 4.02988 R21 2.13024 -0.00203 -0.05449 -0.00915 -0.07307 2.05717 R22 2.06337 0.00062 0.00595 -0.00092 0.00502 2.06839 R23 2.73350 0.00365 0.00009 0.01433 0.00227 2.73577 R24 2.73439 0.00306 0.00084 0.00958 -0.00157 2.73282 R25 2.60169 -0.00323 0.01290 -0.02060 -0.00580 2.59589 R26 2.01661 0.00115 0.00052 0.00322 0.00373 2.02035 R27 2.69644 -0.00635 0.01731 -0.02759 -0.00928 2.68716 R28 2.01734 0.00073 0.00074 0.00126 0.00200 2.01934 R29 2.69125 -0.00381 0.01314 -0.00840 0.00512 2.69637 A1 2.06553 0.00087 0.00322 -0.00118 0.00151 2.06705 A2 2.13753 -0.00113 0.00067 -0.00252 -0.00180 2.13574 A3 2.06573 0.00033 -0.00801 0.00706 -0.00082 2.06491 A4 2.11456 -0.00146 0.00586 -0.00131 0.00536 2.11992 A5 2.14602 -0.00005 -0.01641 -0.00050 -0.01886 2.12716 A6 1.97815 0.00163 0.00887 0.00546 0.01537 1.99351 A7 2.11432 -0.00138 0.00675 -0.00253 0.00511 2.11943 A8 2.14444 0.00038 -0.01842 0.00719 -0.01284 2.13161 A9 1.97924 0.00124 0.00950 0.00207 0.01223 1.99147 A10 2.06357 0.00115 0.00135 0.00463 0.00485 2.06842 A11 2.06702 0.00004 -0.00679 0.00236 -0.00408 2.06294 A12 2.13848 -0.00116 0.00166 -0.00520 -0.00319 2.13530 A13 1.94542 -0.00166 -0.00011 -0.02525 -0.02615 1.91927 A14 1.80004 0.00487 -0.01261 0.04901 0.03857 1.83862 A15 1.98289 -0.00166 -0.00104 -0.00879 -0.00902 1.97387 A16 1.88752 -0.00124 0.00125 -0.00786 -0.00538 1.88214 A17 1.95709 0.00027 -0.00635 -0.01677 -0.02499 1.93209 A18 1.88051 -0.00015 0.01964 0.01706 0.03302 1.91353 A19 2.15654 0.00017 0.01902 -0.00580 -0.00391 2.15263 A20 2.17211 0.00080 -0.01786 -0.02068 -0.04234 2.12977 A21 1.15375 -0.00139 -0.09776 -0.02406 -0.11373 1.04002 A22 1.97760 0.00001 -0.00682 0.01275 0.00644 1.98404 A23 1.94669 -0.00233 0.00131 -0.02892 -0.02654 1.92015 A24 1.80709 0.00362 -0.00432 0.01014 0.00590 1.81299 A25 1.95551 0.00017 -0.00843 -0.00624 -0.01710 1.93841 A26 1.88020 0.00000 0.02335 0.00614 0.02901 1.90921 A27 1.88725 -0.00119 -0.00336 0.00906 0.00593 1.89318 A28 2.17515 0.00108 0.01300 0.01110 0.00510 2.18026 A29 2.17898 0.00036 -0.01271 -0.06661 -0.08172 2.09726 A30 1.15547 -0.00150 -0.09940 -0.01694 -0.10866 1.04680 A31 2.07150 -0.00062 0.02259 -0.00732 0.01936 2.09086 A32 1.85282 0.00034 -0.01777 0.01516 -0.00637 1.84645 A33 1.85423 0.00121 -0.01881 0.01491 -0.00801 1.84621 A34 1.90897 0.00030 -0.00059 -0.00104 -0.00167 1.90731 A35 1.91203 -0.00059 0.00484 -0.01647 -0.01158 1.90045 A36 1.85171 -0.00064 0.00815 -0.00413 0.00778 1.85949 A37 2.37636 -0.00183 0.01864 -0.01140 0.00913 2.38548 A38 1.90505 0.00226 -0.00190 0.01020 0.00505 1.91010 A39 1.93267 0.00001 -0.02362 0.01570 -0.00655 1.92612 A40 2.37843 -0.00203 0.02129 -0.02553 -0.00230 2.37613 A41 1.90518 0.00202 -0.00154 0.00789 0.00166 1.90683 A42 1.93547 0.00008 -0.01986 -0.00168 -0.02015 1.91532 A43 1.32767 -0.00095 -0.04510 -0.02033 -0.06891 1.25875 A44 1.75731 0.00117 0.08446 -0.00274 0.08025 1.83756 A45 1.76827 0.00170 0.08278 0.00906 0.09024 1.85851 A46 1.44135 -0.00043 0.03165 0.00572 0.03527 1.47662 A47 1.61458 0.00068 -0.04763 -0.00060 -0.04840 1.56619 A48 1.87915 -0.00242 -0.00202 -0.01361 -0.01523 1.86391 A49 1.46348 -0.00109 0.03386 -0.00886 0.02213 1.48560 A50 1.62192 0.00043 -0.04802 -0.01580 -0.06279 1.55913 A51 1.87639 -0.00127 -0.00446 -0.00172 -0.00625 1.87014 D1 -2.99793 -0.00004 0.04656 -0.00623 0.03986 -2.95808 D2 0.48078 -0.00078 0.05105 -0.02067 0.03004 0.51082 D3 -0.04093 0.00047 0.01731 0.01585 0.03291 -0.00802 D4 -2.84540 -0.00027 0.02180 0.00141 0.02309 -2.82230 D5 -0.00121 0.00009 -0.00140 0.00555 0.00432 0.00311 D6 2.96532 0.00016 -0.02643 0.01599 -0.01030 2.95503 D7 -2.96593 -0.00024 0.02590 -0.01462 0.01111 -2.95482 D8 0.00061 -0.00017 0.00087 -0.00418 -0.00351 -0.00290 D9 -0.45724 0.00076 -0.04440 0.00821 -0.03609 -0.49332 D10 1.76880 -0.00098 -0.06062 -0.01426 -0.07579 1.69301 D11 -2.48894 -0.00142 -0.06636 -0.01135 -0.07781 -2.56675 D12 2.99775 0.00059 -0.04017 -0.00412 -0.04406 2.95370 D13 -1.05940 -0.00114 -0.05639 -0.02659 -0.08376 -1.14316 D14 0.96605 -0.00159 -0.06213 -0.02367 -0.08578 0.88027 D15 3.00151 -0.00058 -0.04313 -0.01049 -0.05400 2.94751 D16 0.04258 -0.00079 -0.01626 -0.02224 -0.03869 0.00389 D17 -0.47964 0.00050 -0.04932 0.01438 -0.03493 -0.51456 D18 2.84462 0.00029 -0.02245 0.00263 -0.01962 2.82500 D19 -1.76989 0.00110 0.05824 0.02692 0.08495 -1.68494 D20 2.49202 0.00062 0.06382 0.02048 0.08243 2.57444 D21 0.46164 -0.00135 0.04851 -0.02521 0.02317 0.48481 D22 1.05586 0.00165 0.05252 0.04913 0.10190 1.15776 D23 -0.96542 0.00117 0.05810 0.04269 0.09938 -0.86604 D24 -2.99580 -0.00080 0.04279 -0.00300 0.04012 -2.95567 D25 -2.17157 0.00069 0.10192 0.06055 0.16130 -2.01027 D26 -0.73553 -0.00061 -0.02960 0.01283 -0.01201 -0.74754 D27 2.04937 0.00072 0.10780 0.06847 0.17443 2.22380 D28 -2.79778 -0.00058 -0.02372 0.02075 0.00113 -2.79665 D29 -0.06964 0.00119 0.10347 0.08321 0.18851 0.11887 D30 1.36640 -0.00010 -0.02806 0.03549 0.01521 1.38160 D31 -0.00306 0.00038 -0.00301 0.01248 0.00969 0.00662 D32 -2.22449 0.00343 0.00830 0.04684 0.05456 -2.16993 D33 1.98508 0.00479 0.00242 0.03547 0.03900 2.02408 D34 2.22242 -0.00310 -0.00958 -0.04435 -0.05306 2.16936 D35 0.00100 -0.00005 0.00173 -0.00999 -0.00819 -0.00719 D36 -2.07262 0.00131 -0.00415 -0.02137 -0.02374 -2.09637 D37 -1.98568 -0.00457 0.00079 -0.05297 -0.05379 -2.03947 D38 2.07608 -0.00152 0.01210 -0.01861 -0.00892 2.06716 D39 0.00246 -0.00016 0.00622 -0.02999 -0.02448 -0.02202 D40 0.08340 -0.00140 -0.13630 -0.08403 -0.21032 -0.12692 D41 1.81377 -0.00004 -0.07348 -0.07707 -0.14712 1.66665 D42 -1.95263 -0.00163 -0.06154 -0.04742 -0.10259 -2.05522 D43 -0.22226 -0.00026 0.00127 -0.04046 -0.03939 -0.26165 D44 -1.84397 0.00051 0.02491 0.04665 0.06819 -1.77577 D45 0.02888 -0.00083 0.02701 0.04627 0.06767 0.09655 D46 0.17056 -0.00018 -0.00838 0.02974 0.01910 0.18965 D47 2.04341 -0.00152 -0.00628 0.02937 0.01857 2.06198 D48 2.16676 0.00094 -0.11729 -0.01108 -0.12898 2.03778 D49 0.71294 0.00209 0.02003 0.04601 0.05878 0.77172 D50 0.06746 -0.00092 -0.11810 -0.03375 -0.15375 -0.08629 D51 -1.38636 0.00023 0.01922 0.02334 0.03402 -1.35235 D52 -2.04933 -0.00044 -0.11952 -0.03501 -0.15375 -2.20307 D53 2.78004 0.00070 0.01781 0.02208 0.03402 2.81406 D54 -0.08246 0.00122 0.14434 0.05968 0.19500 0.11254 D55 -1.79899 0.00052 0.08002 0.06792 0.14610 -1.65289 D56 1.96000 0.00069 0.07172 -0.03273 0.03259 1.99259 D57 0.24347 -0.00001 0.00741 -0.02449 -0.01631 0.22716 D58 1.85037 0.00093 -0.04062 0.03464 -0.00022 1.85015 D59 -0.02579 0.00346 -0.04575 0.04826 0.01022 -0.01557 D60 -0.18686 0.00049 0.00235 0.02093 0.02302 -0.16384 D61 -2.06302 0.00302 -0.00278 0.03455 0.03346 -2.02956 D62 2.45029 0.00033 0.01008 0.04315 0.05067 2.50096 D63 -2.47581 -0.00020 -0.01565 0.02310 0.01063 -2.46518 D64 -1.67697 0.00058 0.01052 0.04941 0.05680 -1.62017 D65 -0.31989 0.00005 -0.01521 0.02936 0.01676 -0.30313 D66 0.28906 0.00054 0.00320 0.05786 0.05936 0.34843 D67 1.64615 0.00001 -0.02253 0.03781 0.01932 1.66547 D68 0.28523 -0.00019 0.00514 -0.02564 -0.02323 0.26200 D69 1.86089 0.00070 -0.03503 -0.02271 -0.06144 1.79945 D70 2.53976 -0.00054 0.02075 -0.02502 -0.00454 2.53522 D71 -2.16776 0.00036 -0.01941 -0.02209 -0.04276 -2.21052 D72 -1.68255 -0.00143 0.03060 -0.04725 -0.01477 -1.69732 D73 -0.10689 -0.00053 -0.00957 -0.04432 -0.05299 -0.15987 D74 -0.26406 -0.00031 0.00515 -0.05230 -0.04326 -0.30733 D75 -1.85477 -0.00055 0.04473 -0.03305 0.01526 -1.83951 D76 -2.52160 0.00003 -0.01338 -0.04252 -0.05425 -2.57585 D77 2.17087 -0.00022 0.02620 -0.02327 0.00428 2.17515 D78 1.70274 0.00033 -0.01959 -0.03051 -0.05058 1.65215 D79 0.11203 0.00008 0.01999 -0.01126 0.00794 0.11997 D80 -0.00718 0.00030 -0.00418 0.01468 0.01078 0.00360 D81 2.70558 0.00083 -0.01097 -0.04501 -0.05567 2.64991 D82 -2.70374 -0.00139 0.02471 -0.03547 -0.01152 -2.71526 D83 0.00902 -0.00086 0.01792 -0.09517 -0.07797 -0.06895 D84 -1.55110 0.00144 -0.04378 0.07969 0.03954 -1.51156 D85 -0.07678 0.00041 -0.02338 0.06543 0.04322 -0.03356 D86 1.91501 0.00089 -0.03232 0.05030 0.01995 1.93496 D87 -2.89385 -0.00014 -0.01191 0.03605 0.02364 -2.87021 D88 1.51121 0.00072 0.01292 0.09303 0.10315 1.61436 D89 0.06237 0.00097 -0.00535 0.08729 0.08099 0.14335 D90 -1.94309 0.00040 0.01768 0.04240 0.05844 -1.88466 D91 2.89124 0.00065 -0.00059 0.03665 0.03627 2.92751 Item Value Threshold Converged? Maximum Force 0.007854 0.000450 NO RMS Force 0.001806 0.000300 NO Maximum Displacement 0.241684 0.001800 NO RMS Displacement 0.062269 0.001200 NO Predicted change in Energy=-6.125049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.310857 0.870480 0.075560 2 6 0 -1.984401 0.899201 -0.233271 3 6 0 -3.378733 3.252589 -0.259569 4 6 0 -4.042539 2.106039 0.063699 5 1 0 -3.867806 -0.056194 0.157737 6 1 0 -1.419369 -0.019035 -0.405460 7 1 0 -3.913460 4.183147 -0.458610 8 1 0 -5.123469 2.061999 0.134704 9 6 0 -1.903956 3.436017 0.024499 10 1 0 -1.768881 3.979328 0.968377 11 1 0 -1.522799 4.083494 -0.800064 12 6 0 -1.125665 2.113727 0.043607 13 1 0 -0.588822 1.985819 0.991914 14 1 0 -0.384131 2.110110 -0.784023 15 6 0 -0.804845 3.154573 -2.973764 16 6 0 -3.009657 2.778886 -2.404679 17 6 0 -2.355949 1.573244 -2.326497 18 1 0 -0.217955 3.482905 -2.117711 19 1 0 -4.017456 3.110029 -2.537739 20 1 0 -2.632557 0.542210 -2.374907 21 1 0 -0.434840 3.334347 -3.988067 22 8 0 -1.014840 1.734507 -2.786217 23 8 0 -2.098368 3.784737 -2.828762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362237 0.000000 3 C 2.406525 2.735560 0.000000 4 C 1.436003 2.404284 1.363715 0.000000 5 H 1.084282 2.147762 3.370664 2.171319 0.000000 6 H 2.144842 1.091819 3.816270 3.408383 2.512651 7 H 3.409139 3.815278 1.091553 2.145657 4.284154 8 H 2.169971 3.367677 2.148734 1.084154 2.462511 9 C 2.926425 2.551148 1.513046 2.518714 4.008740 10 H 3.583260 3.313245 2.151192 3.081749 4.620396 11 H 3.779858 3.267117 2.104050 3.317455 4.853190 12 C 2.514309 1.512997 2.542683 2.916953 3.498702 13 H 3.081098 2.151617 3.309761 3.578295 3.951886 14 H 3.292612 2.080983 3.247761 3.755343 4.209011 15 C 4.560215 3.740102 3.741839 4.561608 5.431119 16 C 3.143934 3.049488 2.227579 2.759068 3.916640 17 C 2.678732 2.230241 2.852801 2.973465 3.333496 18 H 4.604481 3.653351 3.673725 4.613215 5.569946 19 H 3.513430 3.785716 2.370305 2.788567 4.160884 20 H 2.563717 2.265867 3.518179 3.221864 2.880662 21 H 5.554745 4.735987 4.751304 5.562468 6.361503 22 O 3.769351 2.855752 3.778427 4.174568 4.473576 23 O 4.289302 3.882767 2.919463 3.868353 5.177145 6 7 8 9 10 6 H 0.000000 7 H 4.886886 0.000000 8 H 4.282854 2.513048 0.000000 9 C 3.515263 2.197659 3.502190 0.000000 10 H 4.242228 2.584000 3.952773 1.097423 0.000000 11 H 4.122761 2.416978 4.233799 1.115532 1.788516 12 C 2.199226 3.508065 3.999175 1.534455 2.179310 13 H 2.581066 4.240930 4.615585 2.183699 2.316715 14 H 2.397558 4.106037 4.827804 2.172926 2.912459 15 C 4.128634 4.128856 5.432017 3.205751 4.141264 16 C 3.788701 2.564370 3.380916 2.748692 3.789208 17 C 2.665130 3.567413 3.735714 3.033382 4.121903 18 H 4.079066 4.110926 5.581793 2.726511 3.489377 19 H 4.592136 2.342045 3.076294 3.337396 4.254952 20 H 2.380240 4.309214 3.848708 3.829116 4.872090 21 H 5.004952 5.027756 6.371762 4.274264 5.173201 22 O 2.984385 4.451470 5.051718 3.403790 4.439006 23 O 4.560933 3.011795 4.571782 2.881059 3.816372 11 12 13 14 15 11 H 0.000000 12 C 2.179330 0.000000 13 H 2.912685 1.097199 0.000000 14 H 2.278392 1.111242 1.792010 0.000000 15 C 2.470491 3.207931 4.139958 2.462290 0.000000 16 C 2.547065 3.160058 4.245732 3.157083 2.307855 17 C 3.053767 2.724539 3.782169 2.560374 2.307700 18 H 1.949236 2.714753 3.471106 1.921173 1.088608 19 H 3.192250 4.002302 5.047556 4.156490 3.242371 20 H 4.031425 3.254166 4.194799 3.169328 3.244010 21 H 3.450832 4.268671 5.161633 3.430339 1.094547 22 O 3.117782 2.857270 3.810370 2.132522 1.447708 23 O 2.129824 3.462503 4.484684 3.150229 1.446144 16 17 18 19 20 16 C 0.000000 17 C 1.373688 0.000000 18 H 2.893371 2.874267 0.000000 19 H 1.069121 2.273090 3.840790 0.000000 20 H 2.268437 1.068591 3.813677 2.922012 0.000000 21 H 3.073327 3.090786 1.888740 3.871552 3.902342 22 O 2.283767 1.426857 2.034409 3.312025 2.051281 23 O 1.421981 2.282393 2.032891 2.054951 3.317427 21 22 23 21 H 0.000000 22 O 2.083347 0.000000 23 O 2.077057 2.319328 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088721 0.643137 -0.673466 2 6 0 1.192112 1.363488 0.056516 3 6 0 1.107605 -1.366090 0.216352 4 6 0 2.045781 -0.789689 -0.588200 5 1 0 2.709535 1.094313 -1.439429 6 1 0 1.065081 2.437172 -0.095584 7 1 0 0.911194 -2.439319 0.183341 8 1 0 2.634322 -1.362846 -1.295660 9 6 0 0.579535 -0.679168 1.456751 10 1 0 1.122495 -1.034492 2.341781 11 1 0 -0.480993 -1.012364 1.549867 12 6 0 0.633033 0.851664 1.365954 13 1 0 1.195617 1.277108 2.206396 14 1 0 -0.400488 1.259118 1.391890 15 6 0 -2.322988 0.121469 0.356215 16 6 0 -0.685221 -0.804384 -0.980464 17 6 0 -0.559776 0.560870 -1.066279 18 1 0 -2.001512 0.197221 1.393511 19 1 0 -0.415611 -1.649287 -1.577514 20 1 0 -0.147929 1.254239 -1.767355 21 1 0 -3.389235 0.164457 0.112694 22 8 0 -1.628481 1.177522 -0.349669 23 8 0 -1.780931 -1.126660 -0.133359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9182621 1.1012813 1.0183642 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.4679505684 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998367 0.052555 -0.009739 0.020147 Ang= 6.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279221158360E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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 -0.001548220 0.000734580 0.000556525 2 6 0.003847169 -0.004353858 0.029726675 3 6 -0.003580668 0.008267452 0.025630769 4 6 -0.000032145 0.000028210 -0.002000691 5 1 -0.000097382 -0.001070058 0.000030751 6 1 -0.000569227 0.000815501 -0.000803487 7 1 -0.000177403 -0.000292054 0.001154224 8 1 -0.000853526 0.000706744 0.000204841 9 6 -0.006981634 -0.001786000 -0.007927082 10 1 -0.001007672 0.001720998 0.003102507 11 1 0.005194925 0.004503667 0.006566030 12 6 -0.004290582 -0.006256179 -0.009498206 13 1 0.000865223 -0.001246884 0.002967232 14 1 0.009765144 0.003613683 0.005360349 15 6 -0.001073804 -0.001662483 -0.002636294 16 6 0.009095116 -0.007033393 -0.018169854 17 6 0.002825238 0.006019353 -0.035245933 18 1 0.010901191 0.006079599 0.001374452 19 1 -0.000926996 -0.001082907 0.002477300 20 1 -0.002531234 -0.000752921 -0.001279016 21 1 0.000914342 -0.000280157 0.000316193 22 8 -0.008325414 -0.005690801 0.000222012 23 8 -0.011412439 -0.000982091 -0.002129300 ------------------------------------------------------------------- Cartesian Forces: Max 0.035245933 RMS 0.007945229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022540148 RMS 0.003317045 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.34D-03 DEPred=-6.13D-03 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 3.4544D+00 2.7505D+00 Trust test= 8.71D-01 RLast= 9.17D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.01788 0.02036 0.02181 0.02204 Eigenvalues --- 0.02226 0.02243 0.02289 0.02379 0.02495 Eigenvalues --- 0.02722 0.02983 0.03604 0.03939 0.03986 Eigenvalues --- 0.04683 0.05534 0.05572 0.05760 0.05922 Eigenvalues --- 0.06210 0.06484 0.06739 0.07551 0.07992 Eigenvalues --- 0.08720 0.08794 0.12960 0.13688 0.13875 Eigenvalues --- 0.14672 0.15336 0.15460 0.15680 0.15818 Eigenvalues --- 0.16410 0.20339 0.20577 0.21209 0.24167 Eigenvalues --- 0.25058 0.29811 0.30456 0.31630 0.32055 Eigenvalues --- 0.33677 0.33716 0.33725 0.33742 0.34602 Eigenvalues --- 0.34728 0.36094 0.36941 0.37231 0.38085 Eigenvalues --- 0.39965 0.44821 0.45522 0.45860 0.51098 Eigenvalues --- 0.518061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.05513746D-03 EMin= 5.70388936D-03 Quartic linear search produced a step of -0.08014. Iteration 1 RMS(Cart)= 0.06141438 RMS(Int)= 0.00227059 Iteration 2 RMS(Cart)= 0.00331658 RMS(Int)= 0.00068810 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00068809 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068809 Iteration 1 RMS(Cart)= 0.00020631 RMS(Int)= 0.00006513 Iteration 2 RMS(Cart)= 0.00004187 RMS(Int)= 0.00007068 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00007407 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00007526 Iteration 5 RMS(Cart)= 0.00000124 RMS(Int)= 0.00007565 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00007577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57425 0.00219 0.00016 0.00583 0.00572 2.57997 R2 2.71365 0.00038 0.00006 0.00140 0.00116 2.71481 R3 2.04900 0.00097 -0.00019 0.00518 0.00498 2.05398 R4 2.06324 -0.00085 0.00045 -0.00552 -0.00507 2.05817 R5 2.85915 -0.00178 -0.00204 0.01309 0.01121 2.87036 R6 4.21455 0.02214 0.00000 0.00000 0.00000 4.21454 R7 2.57705 -0.00070 -0.00016 0.00281 0.00263 2.57968 R8 2.06274 -0.00037 0.00053 -0.00511 -0.00457 2.05816 R9 2.85924 -0.00142 -0.00210 0.01323 0.01124 2.87048 R10 4.20951 0.02254 0.00000 0.00000 0.00000 4.20952 R11 2.04875 0.00084 -0.00018 0.00497 0.00478 2.05354 R12 2.07383 0.00340 -0.00075 0.01433 0.01359 2.08742 R13 2.10805 -0.00012 0.00280 -0.02382 -0.02142 2.08663 R14 2.89970 0.00392 0.00001 0.00832 0.00832 2.90802 R15 3.68352 0.00284 -0.01952 0.13355 0.11446 3.79798 R16 4.02478 0.00580 -0.02498 0.14670 0.11970 4.14448 R17 2.07341 0.00313 -0.00072 0.01374 0.01302 2.08643 R18 2.09994 0.00791 0.00371 -0.00666 -0.00413 2.09581 R19 3.63049 0.00274 -0.01952 0.14047 0.12029 3.75078 R20 4.02988 0.00829 -0.02299 0.16853 0.14554 4.17542 R21 2.05717 0.00604 0.00586 -0.01223 -0.00629 2.05088 R22 2.06839 -0.00003 -0.00040 0.00159 0.00119 2.06958 R23 2.73577 0.00216 -0.00018 0.01354 0.01320 2.74897 R24 2.73282 0.00506 0.00013 0.01781 0.01789 2.75071 R25 2.59589 -0.00125 0.00046 -0.00937 -0.00838 2.58752 R26 2.02035 0.00023 -0.00030 0.00279 0.00249 2.02284 R27 2.68716 0.00040 0.00074 -0.00921 -0.00821 2.67895 R28 2.01934 0.00144 -0.00016 0.00396 0.00380 2.02314 R29 2.69637 -0.00812 -0.00041 -0.02495 -0.02474 2.67163 A1 2.06705 0.00007 -0.00012 0.00366 0.00324 2.07028 A2 2.13574 -0.00048 0.00014 -0.00542 -0.00512 2.13062 A3 2.06491 0.00041 0.00007 0.00201 0.00217 2.06708 A4 2.11992 -0.00080 -0.00043 -0.00277 -0.00338 2.11654 A5 2.12716 0.00196 0.00151 0.00196 0.00399 2.13115 A6 1.99351 -0.00085 -0.00123 0.00461 0.00300 1.99651 A7 2.11943 -0.00061 -0.00041 -0.00111 -0.00166 2.11777 A8 2.13161 -0.00006 0.00103 -0.00448 -0.00327 2.12833 A9 1.99147 0.00057 -0.00098 0.00635 0.00529 1.99676 A10 2.06842 -0.00025 -0.00039 0.00112 0.00069 2.06911 A11 2.06294 0.00108 0.00033 0.00482 0.00512 2.06807 A12 2.13530 -0.00063 0.00026 -0.00362 -0.00339 2.13190 A13 1.91927 -0.00298 0.00210 -0.02765 -0.02473 1.89454 A14 1.83862 0.00112 -0.00309 0.01628 0.01149 1.85011 A15 1.97387 0.00229 0.00072 0.00688 0.00749 1.98137 A16 1.88214 -0.00078 0.00043 0.00649 0.00731 1.88945 A17 1.93209 0.00044 0.00200 -0.00862 -0.00699 1.92510 A18 1.91353 -0.00020 -0.00265 0.00817 0.00632 1.91986 A19 2.15263 0.00185 0.00031 0.00512 0.00315 2.15577 A20 2.12977 -0.00203 0.00339 -0.07797 -0.07526 2.05451 A21 1.04002 0.00120 0.00911 -0.03564 -0.02609 1.01393 A22 1.98404 -0.00304 -0.00052 -0.00779 -0.00870 1.97534 A23 1.92015 -0.00119 0.00213 -0.02725 -0.02559 1.89456 A24 1.81299 0.00606 -0.00047 0.05239 0.05178 1.86477 A25 1.93841 0.00061 0.00137 -0.01917 -0.01792 1.92049 A26 1.90921 -0.00061 -0.00233 0.01985 0.01605 1.92527 A27 1.89318 -0.00150 -0.00048 -0.01338 -0.01295 1.88024 A28 2.18026 -0.00144 -0.00041 -0.01395 -0.01600 2.16426 A29 2.09726 -0.00013 0.00655 -0.03048 -0.02603 2.07123 A30 1.04680 0.00132 0.00871 -0.04256 -0.03354 1.01327 A31 2.09086 -0.00157 -0.00155 -0.00236 -0.00358 2.08728 A32 1.84645 0.00284 0.00051 0.00928 0.00908 1.85553 A33 1.84621 -0.00018 0.00064 0.01047 0.01125 1.85746 A34 1.90731 -0.00153 0.00013 -0.01377 -0.01325 1.89406 A35 1.90045 0.00181 0.00093 -0.00119 -0.00015 1.90030 A36 1.85949 -0.00141 -0.00062 -0.00172 -0.00286 1.85663 A37 2.38548 -0.00227 -0.00073 -0.02083 -0.02083 2.36466 A38 1.91010 0.00036 -0.00040 0.00712 0.00403 1.91413 A39 1.92612 0.00143 0.00053 -0.00612 -0.00566 1.92046 A40 2.37613 -0.00203 0.00018 -0.00778 -0.00767 2.36846 A41 1.90683 0.00266 -0.00013 0.01392 0.01256 1.91939 A42 1.91532 0.00058 0.00162 0.01105 0.01321 1.92853 A43 1.25875 0.00053 0.00552 -0.03662 -0.03079 1.22796 A44 1.83756 -0.00005 -0.00643 0.02728 0.01940 1.85696 A45 1.85851 -0.00232 -0.00723 0.01336 0.00507 1.86358 A46 1.47662 -0.00208 -0.00283 -0.00163 -0.00514 1.47148 A47 1.56619 0.00231 0.00388 -0.02589 -0.02262 1.54357 A48 1.86391 0.00104 0.00122 -0.00346 -0.00319 1.86072 A49 1.48560 -0.00038 -0.00177 0.01166 0.00991 1.49551 A50 1.55913 0.00360 0.00503 -0.01248 -0.00880 1.55033 A51 1.87014 -0.00225 0.00050 -0.01197 -0.01216 1.85798 D1 -2.95808 0.00063 -0.00319 0.01791 0.01515 -2.94293 D2 0.51082 -0.00039 -0.00241 0.00289 0.00082 0.51164 D3 -0.00802 0.00068 -0.00264 0.01969 0.01722 0.00920 D4 -2.82230 -0.00033 -0.00185 0.00467 0.00289 -2.81941 D5 0.00311 -0.00039 -0.00035 -0.00722 -0.00769 -0.00458 D6 2.95503 0.00063 0.00083 0.00553 0.00626 2.96129 D7 -2.95482 -0.00034 -0.00089 -0.00809 -0.00886 -2.96368 D8 -0.00290 0.00067 0.00028 0.00467 0.00509 0.00219 D9 -0.49332 0.00201 0.00289 0.00929 0.01192 -0.48140 D10 1.69301 -0.00042 0.00607 -0.04372 -0.03698 1.65603 D11 -2.56675 0.00049 0.00624 -0.04400 -0.03712 -2.60387 D12 2.95370 0.00110 0.00353 -0.00347 -0.00036 2.95334 D13 -1.14316 -0.00133 0.00671 -0.05648 -0.04926 -1.19242 D14 0.88027 -0.00042 0.00687 -0.05675 -0.04940 0.83087 D15 2.94751 0.00184 0.00433 0.00152 0.00592 2.95343 D16 0.00389 0.00058 0.00310 -0.01279 -0.00957 -0.00568 D17 -0.51456 0.00152 0.00280 0.00554 0.00822 -0.50635 D18 2.82500 0.00026 0.00157 -0.00877 -0.00727 2.81773 D19 -1.68494 0.00008 -0.00681 0.03248 0.02585 -1.65909 D20 2.57444 0.00182 -0.00661 0.02948 0.02324 2.59769 D21 0.48481 0.00006 -0.00186 0.00509 0.00351 0.48832 D22 1.15776 -0.00041 -0.00817 0.03513 0.02695 1.18471 D23 -0.86604 0.00134 -0.00796 0.03213 0.02434 -0.84170 D24 -2.95567 -0.00043 -0.00322 0.00774 0.00460 -2.95107 D25 -2.01027 -0.00458 -0.01293 0.04281 0.03145 -1.97882 D26 -0.74754 -0.00321 0.00096 -0.03875 -0.03751 -0.78505 D27 2.22380 -0.00134 -0.01398 0.06339 0.05070 2.27451 D28 -2.79665 0.00003 -0.00009 -0.01817 -0.01826 -2.81490 D29 0.11887 -0.00128 -0.01511 0.06514 0.05100 0.16987 D30 1.38160 0.00009 -0.00122 -0.01642 -0.01796 1.36364 D31 0.00662 -0.00155 -0.00078 -0.01171 -0.01262 -0.00599 D32 -2.16993 0.00189 -0.00437 0.04609 0.04101 -2.12892 D33 2.02408 0.00377 -0.00313 0.06189 0.05805 2.08213 D34 2.16936 -0.00343 0.00425 -0.04961 -0.04483 2.12453 D35 -0.00719 0.00002 0.00066 0.00819 0.00879 0.00161 D36 -2.09637 0.00189 0.00190 0.02399 0.02584 -2.07053 D37 -2.03947 -0.00424 0.00431 -0.04178 -0.03617 -2.07564 D38 2.06716 -0.00080 0.00071 0.01602 0.01746 2.08461 D39 -0.02202 0.00108 0.00196 0.03182 0.03450 0.01248 D40 -0.12692 0.00080 0.01686 -0.09299 -0.07699 -0.20391 D41 1.66665 -0.00157 0.01179 -0.09360 -0.08367 1.58298 D42 -2.05522 0.00347 0.00822 0.02412 0.03324 -2.02197 D43 -0.26165 0.00110 0.00316 0.02350 0.02657 -0.23508 D44 -1.77577 -0.00415 -0.00546 -0.04102 -0.04707 -1.82284 D45 0.09655 -0.00673 -0.00542 -0.05234 -0.05891 0.03765 D46 0.18965 -0.00057 -0.00153 -0.02086 -0.02179 0.16786 D47 2.06198 -0.00315 -0.00149 -0.03217 -0.03363 2.02835 D48 2.03778 -0.00067 0.01034 -0.08847 -0.07737 1.96041 D49 0.77172 -0.00172 -0.00471 -0.01181 -0.01543 0.75629 D50 -0.08629 -0.00021 0.01232 -0.11906 -0.10712 -0.19341 D51 -1.35235 -0.00126 -0.00273 -0.04240 -0.04518 -1.39753 D52 -2.20307 0.00033 0.01232 -0.09944 -0.08688 -2.28996 D53 2.81406 -0.00072 -0.00273 -0.02278 -0.02495 2.78911 D54 0.11254 -0.00040 -0.01563 0.11770 0.10146 0.21399 D55 -1.65289 -0.00110 -0.01171 0.10064 0.08917 -1.56372 D56 1.99259 0.00070 -0.00261 0.06074 0.05672 2.04931 D57 0.22716 0.00000 0.00131 0.04369 0.04443 0.27159 D58 1.85015 -0.00171 0.00002 -0.05034 -0.05049 1.79965 D59 -0.01557 -0.00259 -0.00082 -0.04952 -0.04992 -0.06549 D60 -0.16384 -0.00050 -0.00184 -0.02882 -0.02994 -0.19378 D61 -2.02956 -0.00138 -0.00268 -0.02799 -0.02937 -2.05893 D62 2.50096 -0.00023 -0.00406 -0.02171 -0.02555 2.47540 D63 -2.46518 -0.00016 -0.00085 -0.05148 -0.05277 -2.51796 D64 -1.62017 -0.00096 -0.00455 -0.03400 -0.03821 -1.65838 D65 -0.30313 -0.00088 -0.00134 -0.06377 -0.06543 -0.36856 D66 0.34843 -0.00141 -0.00476 -0.02753 -0.03260 0.31582 D67 1.66547 -0.00133 -0.00155 -0.05730 -0.05982 1.60565 D68 0.26200 0.00064 0.00186 0.05282 0.05466 0.31666 D69 1.79945 0.00233 0.00492 0.02551 0.02970 1.82914 D70 2.53522 -0.00036 0.00036 0.04717 0.04765 2.58287 D71 -2.21052 0.00133 0.00343 0.01986 0.02269 -2.18783 D72 -1.69732 0.00021 0.00118 0.03771 0.03920 -1.65812 D73 -0.15987 0.00189 0.00425 0.01040 0.01423 -0.14564 D74 -0.30733 0.00143 0.00347 0.02680 0.02996 -0.27737 D75 -1.83951 -0.00245 -0.00122 0.03511 0.03503 -1.80448 D76 -2.57585 0.00232 0.00435 0.02335 0.02677 -2.54908 D77 2.17515 -0.00156 -0.00034 0.03166 0.03184 2.20699 D78 1.65215 0.00395 0.00405 0.04109 0.04392 1.69608 D79 0.11997 0.00007 -0.00064 0.04940 0.04899 0.16897 D80 0.00360 -0.00124 -0.00086 -0.01468 -0.01527 -0.01167 D81 2.64991 0.00265 0.00446 0.03753 0.04277 2.69268 D82 -2.71526 -0.00021 0.00092 0.04995 0.05161 -2.66365 D83 -0.06895 0.00367 0.00625 0.10216 0.10965 0.04070 D84 -1.51156 -0.00338 -0.00317 -0.10375 -0.10661 -1.61818 D85 -0.03356 -0.00257 -0.00346 -0.09494 -0.09841 -0.13197 D86 1.93496 -0.00174 -0.00160 -0.05230 -0.05295 1.88201 D87 -2.87021 -0.00092 -0.00189 -0.04348 -0.04475 -2.91497 D88 1.61436 -0.00481 -0.00827 -0.07851 -0.08762 1.52674 D89 0.14335 -0.00331 -0.00649 -0.06907 -0.07553 0.06782 D90 -1.88466 -0.00300 -0.00468 -0.04691 -0.05140 -1.93606 D91 2.92751 -0.00150 -0.00291 -0.03747 -0.03931 2.88820 Item Value Threshold Converged? Maximum Force 0.007781 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.287191 0.001800 NO RMS Displacement 0.061178 0.001200 NO Predicted change in Energy=-5.344294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.351299 0.909936 0.068423 2 6 0 -2.023459 0.917456 -0.248953 3 6 0 -3.385516 3.298375 -0.241734 4 6 0 -4.065595 2.156390 0.069517 5 1 0 -3.920211 -0.012669 0.149264 6 1 0 -1.483245 -0.008227 -0.442591 7 1 0 -3.907595 4.236537 -0.424753 8 1 0 -5.148805 2.133036 0.153168 9 6 0 -1.900269 3.450795 0.037827 10 1 0 -1.776154 3.958087 1.011182 11 1 0 -1.508648 4.116249 -0.751509 12 6 0 -1.133628 2.116523 0.029585 13 1 0 -0.631108 1.962984 1.000623 14 1 0 -0.352130 2.126445 -0.757287 15 6 0 -0.813150 3.173969 -3.004716 16 6 0 -2.959500 2.677546 -2.338206 17 6 0 -2.264222 1.499024 -2.388528 18 1 0 -0.214112 3.516692 -2.167147 19 1 0 -3.991127 2.958055 -2.392080 20 1 0 -2.517397 0.463715 -2.489635 21 1 0 -0.482604 3.383401 -4.027599 22 8 0 -0.948161 1.734013 -2.848413 23 8 0 -2.143422 3.733831 -2.815679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365263 0.000000 3 C 2.408737 2.742997 0.000000 4 C 1.436617 2.409710 1.365107 0.000000 5 H 1.086920 2.149739 3.376654 2.175388 0.000000 6 H 2.143311 1.089135 3.820026 3.408277 2.507810 7 H 3.408660 3.820625 1.089132 2.143893 4.287820 8 H 2.175818 3.377444 2.150151 1.086686 2.472551 9 C 2.926156 2.552494 1.518995 2.522920 4.011005 10 H 3.558245 3.300688 2.143611 3.061762 4.594213 11 H 3.787888 3.278700 2.109839 3.324622 4.865695 12 C 2.524961 1.518929 2.557614 2.932511 3.508964 13 H 3.062245 2.143178 3.303556 3.563715 3.930167 14 H 3.340165 2.124476 3.292514 3.804514 4.257798 15 C 4.583910 3.761772 3.777117 4.589638 5.454913 16 C 3.011614 2.887745 2.227580 2.700404 3.787840 17 C 2.750521 2.230240 3.017232 3.117541 3.386429 18 H 4.651332 3.702598 3.716541 4.656931 5.617589 19 H 3.264697 3.553696 2.259772 2.589918 3.910071 20 H 2.727299 2.338912 3.720482 3.436760 3.026320 21 H 5.578963 4.767943 4.771467 5.579403 6.387222 22 O 3.868088 2.929202 3.896499 4.290818 4.568374 23 O 4.213240 3.812406 2.890953 3.808861 5.097462 6 7 8 9 10 6 H 0.000000 7 H 4.888334 0.000000 8 H 4.286755 2.509843 0.000000 9 C 3.517036 2.204706 3.507531 0.000000 10 H 4.234490 2.585050 3.929602 1.104613 0.000000 11 H 4.136107 2.424084 4.242914 1.104196 1.789876 12 C 2.204483 3.520763 4.017113 1.538860 2.183514 13 H 2.587408 4.235104 4.599639 2.179754 2.300365 14 H 2.436243 4.147818 4.882321 2.186972 2.917232 15 C 4.140035 4.166635 5.463851 3.242766 4.203529 16 C 3.603618 2.643982 3.361025 2.713931 3.776042 17 C 2.582325 3.748475 3.896538 3.135136 4.224126 18 H 4.124299 4.146797 5.625794 2.776577 3.568834 19 H 4.346126 2.347737 2.915332 3.243290 4.181909 20 H 2.341493 4.520019 4.085993 3.961257 5.001580 21 H 5.035544 5.043699 6.388713 4.306043 5.233818 22 O 3.018228 4.571105 5.178235 3.490592 4.530845 23 O 4.479997 3.013560 4.517623 2.877799 3.850979 11 12 13 14 15 11 H 0.000000 12 C 2.179369 0.000000 13 H 2.911459 1.104091 0.000000 14 H 2.301497 1.109055 1.787400 0.000000 15 C 2.539399 3.229222 4.188361 2.522059 0.000000 16 C 2.586976 3.042202 4.132770 3.098612 2.301628 17 C 3.178143 2.739858 3.790603 2.590502 2.300161 18 H 2.009806 2.762537 3.552838 1.984827 1.085277 19 H 3.193054 3.839002 4.877533 4.075098 3.243683 20 H 4.168892 3.315578 4.241202 3.233277 3.242722 21 H 3.510356 4.299947 5.227108 3.505980 1.095177 22 O 3.222763 2.909224 3.868854 2.209539 1.454693 23 O 2.193166 3.425039 4.470699 3.166921 1.455611 16 17 18 19 20 16 C 0.000000 17 C 1.369255 0.000000 18 H 2.875862 2.884952 0.000000 19 H 1.070440 2.260748 3.824724 0.000000 20 H 2.262617 1.070600 3.837941 2.898815 0.000000 21 H 3.080145 3.067832 1.884446 3.894300 3.876891 22 O 2.279485 1.413765 2.044724 3.311519 2.050581 23 O 1.417639 2.278467 2.046944 2.048237 3.307540 21 22 23 21 H 0.000000 22 O 2.080313 0.000000 23 O 2.085634 2.330020 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053135 0.783823 -0.605454 2 6 0 1.122471 1.371333 0.202407 3 6 0 1.195323 -1.366905 0.058276 4 6 0 2.089680 -0.650215 -0.683342 5 1 0 2.644711 1.355944 -1.315462 6 1 0 0.931366 2.442672 0.158508 7 1 0 1.063358 -2.437418 -0.092708 8 1 0 2.708771 -1.112240 -1.447637 9 6 0 0.640494 -0.845322 1.372605 10 1 0 1.249640 -1.254498 2.198248 11 1 0 -0.379864 -1.258686 1.457739 12 6 0 0.594526 0.690723 1.453482 13 1 0 1.183013 1.041718 2.319220 14 1 0 -0.449683 1.037839 1.591836 15 6 0 -2.343723 -0.081894 0.359120 16 6 0 -0.587218 -0.599520 -1.035241 17 6 0 -0.672431 0.765738 -0.974688 18 1 0 -2.042460 -0.130932 1.400591 19 1 0 -0.186253 -1.309249 -1.729038 20 1 0 -0.360314 1.581192 -1.594206 21 1 0 -3.407864 -0.111655 0.101963 22 8 0 -1.773708 1.145805 -0.173770 23 8 0 -1.664788 -1.177211 -0.317735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9162933 1.0912304 1.0076307 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6822059350 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997344 -0.068029 -0.002194 -0.025937 Ang= -8.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.591594969171E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-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 0.001443858 0.000383873 -0.001825663 2 6 0.004615827 -0.001901449 0.024757252 3 6 0.001356493 0.002588121 0.027631388 4 6 0.001517381 0.000684353 0.000086440 5 1 0.000591641 0.000426516 -0.000098859 6 1 0.000591040 -0.000273809 0.000879086 7 1 0.000294212 0.000248916 -0.000343734 8 1 0.000494277 0.000217078 -0.000256762 9 6 -0.010103188 -0.003738980 -0.003259220 10 1 -0.000155719 0.000618489 0.000346276 11 1 0.006019649 0.005907560 0.002559858 12 6 -0.008099604 -0.006615037 -0.002928438 13 1 0.000661339 -0.000825034 0.000754556 14 1 0.005127434 0.001769210 0.003843356 15 6 -0.005085291 -0.002313994 -0.003637614 16 6 -0.000092066 -0.000305808 -0.031323345 17 6 -0.003140956 0.002781779 -0.020106941 18 1 0.009724338 0.005661595 0.002137944 19 1 -0.001530435 -0.001296929 -0.000769804 20 1 -0.001053035 -0.000444208 0.001777059 21 1 0.000233559 0.000746830 0.000737271 22 8 -0.002453557 -0.001364198 -0.000987342 23 8 -0.000957196 -0.002954875 0.000027237 ------------------------------------------------------------------- Cartesian Forces: Max 0.031323345 RMS 0.007016350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021838719 RMS 0.003040530 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.12D-03 DEPred=-5.34D-03 R= 5.84D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 4.6258D+00 1.5984D+00 Trust test= 5.84D-01 RLast= 5.33D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00764 0.01797 0.02143 0.02181 0.02184 Eigenvalues --- 0.02216 0.02235 0.02283 0.02444 0.02490 Eigenvalues --- 0.02953 0.03215 0.03658 0.03998 0.04037 Eigenvalues --- 0.04795 0.05404 0.05723 0.05843 0.05960 Eigenvalues --- 0.06041 0.06432 0.06748 0.07480 0.08419 Eigenvalues --- 0.08700 0.09110 0.12751 0.13755 0.14021 Eigenvalues --- 0.14716 0.15368 0.15656 0.15730 0.15819 Eigenvalues --- 0.16470 0.19611 0.20428 0.20649 0.24238 Eigenvalues --- 0.25219 0.30044 0.31331 0.31910 0.31978 Eigenvalues --- 0.33675 0.33718 0.33727 0.33769 0.34579 Eigenvalues --- 0.34757 0.36107 0.36981 0.37235 0.38053 Eigenvalues --- 0.40036 0.44835 0.45485 0.45878 0.51281 Eigenvalues --- 0.526451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.42698748D-03 EMin= 7.63857392D-03 Quartic linear search produced a step of -0.19470. Iteration 1 RMS(Cart)= 0.02210160 RMS(Int)= 0.00032837 Iteration 2 RMS(Cart)= 0.00037837 RMS(Int)= 0.00015034 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015034 Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00001396 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001623 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57997 -0.00320 -0.00111 -0.00157 -0.00263 2.57734 R2 2.71481 -0.00123 -0.00023 -0.00036 -0.00053 2.71428 R3 2.05398 -0.00068 -0.00097 0.00023 -0.00075 2.05324 R4 2.05817 0.00037 0.00099 -0.00061 0.00037 2.05854 R5 2.87036 -0.00705 -0.00218 -0.00577 -0.00798 2.86238 R6 4.21454 0.02177 0.00000 0.00000 0.00000 4.21455 R7 2.57968 -0.00219 -0.00051 -0.00264 -0.00316 2.57652 R8 2.05816 0.00013 0.00089 -0.00053 0.00036 2.05852 R9 2.87048 -0.00740 -0.00219 -0.00606 -0.00828 2.86220 R10 4.20952 0.02184 0.00000 0.00000 0.00000 4.20951 R11 2.05354 -0.00052 -0.00093 0.00038 -0.00055 2.05298 R12 2.08742 0.00057 -0.00265 0.00774 0.00510 2.09251 R13 2.08663 0.00750 0.00417 0.00332 0.00750 2.09413 R14 2.90802 0.00109 -0.00162 0.00554 0.00389 2.91191 R15 3.79798 0.00067 -0.02229 0.06933 0.04688 3.84487 R16 4.14448 0.00777 -0.02330 0.08001 0.05711 4.20159 R17 2.08643 0.00108 -0.00254 0.00832 0.00579 2.09221 R18 2.09581 0.00144 0.00080 0.00034 0.00131 2.09712 R19 3.75078 0.00098 -0.02342 0.07038 0.04701 3.79779 R20 4.17542 0.00594 -0.02834 0.07733 0.04869 4.22411 R21 2.05088 0.00553 0.00123 0.02153 0.02295 2.07383 R22 2.06958 -0.00048 -0.00023 -0.00024 -0.00047 2.06911 R23 2.74897 0.00203 -0.00257 0.01196 0.00966 2.75863 R24 2.75071 -0.00002 -0.00348 0.01157 0.00817 2.75887 R25 2.58752 0.00305 0.00163 0.00544 0.00699 2.59451 R26 2.02284 0.00117 -0.00049 0.00324 0.00276 2.02559 R27 2.67895 -0.00201 0.00160 -0.00478 -0.00324 2.67571 R28 2.02314 0.00051 -0.00074 0.00342 0.00268 2.02582 R29 2.67163 0.00348 0.00482 -0.00315 0.00161 2.67324 A1 2.07028 -0.00035 -0.00063 0.00004 -0.00055 2.06974 A2 2.13062 -0.00015 0.00100 -0.00249 -0.00152 2.12910 A3 2.06708 0.00061 -0.00042 0.00318 0.00274 2.06982 A4 2.11654 0.00032 0.00066 -0.00015 0.00055 2.11709 A5 2.13115 -0.00032 -0.00078 0.00221 0.00133 2.13249 A6 1.99651 -0.00008 -0.00058 -0.00108 -0.00161 1.99491 A7 2.11777 -0.00007 0.00032 -0.00119 -0.00083 2.11694 A8 2.12833 0.00120 0.00064 0.00268 0.00330 2.13163 A9 1.99676 -0.00096 -0.00103 -0.00096 -0.00200 1.99475 A10 2.06911 -0.00004 -0.00013 0.00025 0.00010 2.06921 A11 2.06807 0.00023 -0.00100 0.00320 0.00221 2.07028 A12 2.13190 -0.00022 0.00066 -0.00336 -0.00268 2.12922 A13 1.89454 -0.00078 0.00481 -0.01308 -0.00845 1.88609 A14 1.85011 0.00377 -0.00224 0.02144 0.01961 1.86972 A15 1.98137 -0.00169 -0.00146 -0.00104 -0.00248 1.97889 A16 1.88945 -0.00104 -0.00142 -0.00560 -0.00697 1.88248 A17 1.92510 0.00058 0.00136 -0.00430 -0.00283 1.92227 A18 1.91986 -0.00074 -0.00123 0.00302 0.00133 1.92119 A19 2.15577 -0.00056 -0.00061 -0.00114 -0.00152 2.15425 A20 2.05451 0.00036 0.01465 -0.04108 -0.02633 2.02818 A21 1.01393 0.00074 0.00508 -0.00893 -0.00398 1.00995 A22 1.97534 0.00168 0.00169 0.00006 0.00181 1.97714 A23 1.89456 -0.00177 0.00498 -0.01266 -0.00758 1.88698 A24 1.86477 0.00053 -0.01008 0.01930 0.00928 1.87405 A25 1.92049 0.00051 0.00349 -0.00296 0.00064 1.92113 A26 1.92527 -0.00052 -0.00313 0.00019 -0.00283 1.92244 A27 1.88024 -0.00056 0.00252 -0.00379 -0.00136 1.87887 A28 2.16426 0.00183 0.00311 0.00145 0.00474 2.16900 A29 2.07123 -0.00081 0.00507 -0.04763 -0.04209 2.02914 A30 1.01327 0.00066 0.00653 -0.00822 -0.00163 1.01164 A31 2.08728 -0.00189 0.00070 -0.01340 -0.01279 2.07450 A32 1.85553 0.00018 -0.00177 0.01258 0.01109 1.86661 A33 1.85746 0.00222 -0.00219 0.01177 0.00943 1.86689 A34 1.89406 0.00132 0.00258 -0.00290 -0.00036 1.89369 A35 1.90030 -0.00095 0.00003 -0.00393 -0.00385 1.89645 A36 1.85663 -0.00079 0.00056 -0.00294 -0.00246 1.85417 A37 2.36466 -0.00066 0.00406 -0.00770 -0.00392 2.36074 A38 1.91413 0.00042 -0.00078 0.00320 0.00272 1.91685 A39 1.92046 0.00116 0.00110 0.01133 0.01242 1.93288 A40 2.36846 -0.00047 0.00149 -0.00844 -0.00684 2.36161 A41 1.91939 -0.00166 -0.00245 0.00152 -0.00077 1.91862 A42 1.92853 0.00189 -0.00257 0.00976 0.00710 1.93563 A43 1.22796 0.00023 0.00600 -0.02185 -0.01603 1.21193 A44 1.85696 -0.00136 -0.00378 -0.00815 -0.01182 1.84515 A45 1.86358 0.00004 -0.00099 -0.00749 -0.00845 1.85513 A46 1.47148 -0.00053 0.00100 -0.00104 0.00002 1.47149 A47 1.54357 0.00430 0.00440 0.01706 0.02143 1.56500 A48 1.86072 0.00032 0.00062 0.00030 0.00104 1.86176 A49 1.49551 -0.00180 -0.00193 -0.00295 -0.00505 1.49046 A50 1.55033 0.00339 0.00171 0.01440 0.01635 1.56668 A51 1.85798 0.00215 0.00237 0.00092 0.00332 1.86130 D1 -2.94293 -0.00127 -0.00295 -0.00305 -0.00603 -2.94896 D2 0.51164 -0.00095 -0.00016 -0.00667 -0.00683 0.50482 D3 0.00920 -0.00056 -0.00335 0.00182 -0.00156 0.00764 D4 -2.81941 -0.00024 -0.00056 -0.00180 -0.00235 -2.82176 D5 -0.00458 0.00031 0.00150 0.00289 0.00442 -0.00015 D6 2.96129 0.00013 -0.00122 0.00308 0.00184 2.96313 D7 -2.96368 -0.00030 0.00173 -0.00119 0.00056 -2.96312 D8 0.00219 -0.00048 -0.00099 -0.00100 -0.00202 0.00016 D9 -0.48140 -0.00018 -0.00232 0.00440 0.00205 -0.47935 D10 1.65603 0.00033 0.00720 -0.00847 -0.00138 1.65465 D11 -2.60387 -0.00093 0.00723 -0.00918 -0.00198 -2.60585 D12 2.95334 0.00005 0.00007 0.00091 0.00099 2.95433 D13 -1.19242 0.00056 0.00959 -0.01196 -0.00244 -1.19486 D14 0.83087 -0.00070 0.00962 -0.01267 -0.00304 0.82783 D15 2.95343 -0.00038 -0.00115 0.00060 -0.00064 2.95279 D16 -0.00568 -0.00023 0.00186 -0.00031 0.00151 -0.00417 D17 -0.50635 0.00009 -0.00160 0.00246 0.00082 -0.50553 D18 2.81773 0.00023 0.00142 0.00155 0.00296 2.82070 D19 -1.65909 -0.00007 -0.00503 0.01136 0.00624 -1.65285 D20 2.59769 -0.00043 -0.00453 0.01316 0.00843 2.60612 D21 0.48832 -0.00106 -0.00068 -0.00452 -0.00520 0.48312 D22 1.18471 0.00048 -0.00525 0.01301 0.00772 1.19243 D23 -0.84170 0.00012 -0.00474 0.01481 0.00992 -0.83179 D24 -2.95107 -0.00051 -0.00090 -0.00288 -0.00372 -2.95479 D25 -1.97882 -0.00009 -0.00612 0.04113 0.03477 -1.94405 D26 -0.78505 0.00084 0.00730 0.00902 0.01609 -0.76896 D27 2.27451 -0.00061 -0.00987 0.04806 0.03802 2.31253 D28 -2.81490 0.00032 0.00355 0.01594 0.01934 -2.79557 D29 0.16987 -0.00022 -0.00993 0.05495 0.04495 0.21482 D30 1.36364 0.00070 0.00350 0.02284 0.02627 1.38992 D31 -0.00599 0.00104 0.00246 0.00114 0.00365 -0.00235 D32 -2.12892 0.00178 -0.00798 0.01957 0.01170 -2.11722 D33 2.08213 0.00247 -0.01130 0.02597 0.01473 2.09686 D34 2.12453 -0.00075 0.00873 -0.01981 -0.01112 2.11341 D35 0.00161 0.00000 -0.00171 -0.00138 -0.00307 -0.00146 D36 -2.07053 0.00069 -0.00503 0.00502 -0.00004 -2.07057 D37 -2.07564 -0.00214 0.00704 -0.02752 -0.02065 -2.09629 D38 2.08461 -0.00139 -0.00340 -0.00909 -0.01259 2.07202 D39 0.01248 -0.00070 -0.00672 -0.00269 -0.00956 0.00292 D40 -0.20391 0.00068 0.01499 -0.06054 -0.04539 -0.24930 D41 1.58298 0.00119 0.01629 -0.07109 -0.05434 1.52864 D42 -2.02197 -0.00043 -0.00647 -0.00340 -0.00992 -2.03190 D43 -0.23508 0.00008 -0.00517 -0.01394 -0.01887 -0.25396 D44 -1.82284 0.00111 0.00916 -0.00295 0.00646 -1.81638 D45 0.03765 0.00306 0.01147 -0.00312 0.00858 0.04623 D46 0.16786 0.00049 0.00424 0.01138 0.01554 0.18340 D47 2.02835 0.00245 0.00655 0.01121 0.01766 2.04601 D48 1.96041 0.00315 0.01506 -0.03925 -0.02462 1.93578 D49 0.75629 0.00215 0.00300 -0.00503 -0.00195 0.75433 D50 -0.19341 0.00107 0.02086 -0.05185 -0.03111 -0.22452 D51 -1.39753 0.00006 0.00880 -0.01763 -0.00844 -1.40597 D52 -2.28996 0.00109 0.01692 -0.04604 -0.02940 -2.31936 D53 2.78911 0.00009 0.00486 -0.01182 -0.00674 2.78237 D54 0.21399 -0.00068 -0.01975 0.05931 0.03987 0.25387 D55 -1.56372 0.00075 -0.01736 0.07101 0.05376 -1.50996 D56 2.04931 -0.00223 -0.01104 -0.00727 -0.01800 2.03131 D57 0.27159 -0.00079 -0.00865 0.00443 -0.00411 0.26748 D58 1.79965 0.00297 0.00983 0.01521 0.02505 1.82470 D59 -0.06549 0.00309 0.00972 0.01677 0.02635 -0.03915 D60 -0.19378 0.00017 0.00583 -0.00479 0.00093 -0.19285 D61 -2.05893 0.00029 0.00572 -0.00323 0.00223 -2.05670 D62 2.47540 0.00014 0.00498 0.01843 0.02338 2.49879 D63 -2.51796 0.00008 0.01027 -0.00840 0.00189 -2.51606 D64 -1.65838 0.00071 0.00744 0.01578 0.02323 -1.63516 D65 -0.36856 0.00066 0.01274 -0.01105 0.00174 -0.36682 D66 0.31582 0.00087 0.00635 0.02327 0.02976 0.34558 D67 1.60565 0.00082 0.01165 -0.00356 0.00827 1.61392 D68 0.31666 -0.00092 -0.01064 0.01023 -0.00037 0.31629 D69 1.82914 0.00339 -0.00578 0.02780 0.02201 1.85115 D70 2.58287 -0.00229 -0.00928 0.00020 -0.00900 2.57387 D71 -2.18783 0.00202 -0.00442 0.01777 0.01339 -2.17445 D72 -1.65812 -0.00316 -0.00763 -0.00739 -0.01496 -1.67308 D73 -0.14564 0.00115 -0.00277 0.01018 0.00743 -0.13821 D74 -0.27737 -0.00043 -0.00583 -0.02073 -0.02664 -0.30401 D75 -1.80448 -0.00325 -0.00682 -0.03483 -0.04195 -1.84643 D76 -2.54908 0.00104 -0.00521 -0.00946 -0.01456 -2.56364 D77 2.20699 -0.00178 -0.00620 -0.02357 -0.02987 2.17713 D78 1.69608 0.00040 -0.00855 -0.00254 -0.01092 1.68516 D79 0.16897 -0.00242 -0.00954 -0.01664 -0.02622 0.14274 D80 -0.01167 0.00080 0.00297 -0.00041 0.00244 -0.00924 D81 2.69268 0.00042 -0.00833 0.01161 0.00305 2.69572 D82 -2.66365 -0.00215 -0.01005 -0.02320 -0.03342 -2.69707 D83 0.04070 -0.00253 -0.02135 -0.01119 -0.03281 0.00789 D84 -1.61818 0.00394 0.02076 0.01590 0.03679 -1.58139 D85 -0.13197 0.00297 0.01916 0.01708 0.03628 -0.09569 D86 1.88201 0.00228 0.01031 0.00435 0.01443 1.89644 D87 -2.91497 0.00131 0.00871 0.00553 0.01393 -2.90104 D88 1.52674 0.00158 0.01706 0.00481 0.02188 1.54863 D89 0.06782 0.00085 0.01471 0.00074 0.01544 0.08325 D90 -1.93606 0.00091 0.01001 0.00928 0.01909 -1.91696 D91 2.88820 0.00018 0.00765 0.00520 0.01265 2.90085 Item Value Threshold Converged? Maximum Force 0.007295 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.099878 0.001800 NO RMS Displacement 0.022200 0.001200 NO Predicted change in Energy=-1.491553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334334 0.900911 0.055482 2 6 0 -2.004063 0.915850 -0.245021 3 6 0 -3.375951 3.288481 -0.247997 4 6 0 -4.053312 2.144347 0.053824 5 1 0 -3.897628 -0.025345 0.128192 6 1 0 -1.455548 -0.006691 -0.431287 7 1 0 -3.901070 4.224698 -0.433388 8 1 0 -5.137041 2.118887 0.125463 9 6 0 -1.897962 3.449765 0.041112 10 1 0 -1.792822 3.951192 1.022769 11 1 0 -1.486164 4.127798 -0.732663 12 6 0 -1.125771 2.116292 0.041121 13 1 0 -0.637843 1.959751 1.022553 14 1 0 -0.329260 2.135828 -0.731364 15 6 0 -0.818074 3.164004 -3.008318 16 6 0 -2.984079 2.704868 -2.361747 17 6 0 -2.299254 1.514954 -2.372911 18 1 0 -0.192056 3.521220 -2.180770 19 1 0 -4.014968 2.990703 -2.429080 20 1 0 -2.570250 0.480308 -2.445643 21 1 0 -0.493249 3.353446 -4.036648 22 8 0 -0.977141 1.723805 -2.830666 23 8 0 -2.143516 3.747090 -2.822254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363872 0.000000 3 C 2.407140 2.740705 0.000000 4 C 1.436337 2.407890 1.363436 0.000000 5 H 1.086526 2.147260 3.375665 2.176542 0.000000 6 H 2.142551 1.089333 3.818338 3.407445 2.505418 7 H 3.407014 3.818716 1.089322 2.142058 4.286987 8 H 2.176720 3.376404 2.146826 1.086392 2.476668 9 C 2.925752 2.552225 1.514612 2.519884 4.010317 10 H 3.551917 3.296242 2.135493 3.051780 4.587301 11 H 3.801276 3.289775 2.123829 3.338097 4.879019 12 C 2.520934 1.514706 2.553610 2.927703 3.503910 13 H 3.054084 2.136124 3.298038 3.554988 3.920036 14 H 3.342845 2.128342 3.293110 3.805937 4.259431 15 C 4.565087 3.754541 3.765315 4.569812 5.430773 16 C 3.036434 2.939650 2.227578 2.700449 3.806367 17 C 2.710264 2.230242 2.969837 3.059722 3.344075 18 H 4.662698 3.717317 3.731884 4.668885 5.625006 19 H 3.317158 3.621998 2.292191 2.623471 3.956003 20 H 2.648841 2.313656 3.655768 3.349005 2.939770 21 H 5.552676 4.754037 4.761099 5.555891 6.352316 22 O 3.816198 2.897054 3.856511 4.237920 4.510390 23 O 4.219022 3.831123 2.890678 3.806302 5.100325 6 7 8 9 10 6 H 0.000000 7 H 4.887253 0.000000 8 H 4.287358 2.504871 0.000000 9 C 3.516530 2.199572 3.502854 0.000000 10 H 4.229997 2.576803 3.917436 1.107309 0.000000 11 H 4.145572 2.435308 4.254528 1.108167 1.790746 12 C 2.199768 3.517502 4.012157 1.540918 2.185279 13 H 2.578602 4.230650 4.590520 2.184323 2.302132 14 H 2.439049 4.148493 4.883563 2.187230 2.917969 15 C 4.135308 4.154539 5.437492 3.247590 4.221311 16 C 3.662736 2.620939 3.341381 2.740119 3.798337 17 C 2.607134 3.697334 3.828791 3.119621 4.209795 18 H 4.135608 4.159928 5.633659 2.802138 3.606936 19 H 4.418844 2.349149 2.923149 3.285469 4.216128 20 H 2.353160 4.454291 3.985466 3.931107 4.968030 21 H 5.021470 5.035454 6.357051 4.314003 5.257746 22 O 2.996750 4.533295 5.118550 3.474760 4.524992 23 O 4.503432 3.003962 4.505693 2.889216 3.866375 11 12 13 14 15 11 H 0.000000 12 C 2.185127 0.000000 13 H 2.915623 1.107152 0.000000 14 H 2.303556 1.109750 1.789540 0.000000 15 C 2.560048 3.239052 4.210775 2.545703 0.000000 16 C 2.631044 3.094108 4.184914 3.167020 2.306608 17 C 3.190373 2.750677 3.806219 2.638377 2.305862 18 H 2.034617 2.789704 3.591405 2.009704 1.097423 19 H 3.250487 3.900506 4.937773 4.146985 3.253564 20 H 4.172976 3.308620 4.236901 3.271320 3.254066 21 H 3.535791 4.307997 5.249648 3.526242 1.094925 22 O 3.231083 2.902292 3.875318 2.235303 1.459806 23 O 2.223386 3.448801 4.499353 3.203047 1.459933 16 17 18 19 20 16 C 0.000000 17 C 1.372955 0.000000 18 H 2.914546 2.915871 0.000000 19 H 1.071898 2.263772 3.867526 0.000000 20 H 2.264279 1.072017 3.869510 2.896475 0.000000 21 H 3.070860 3.067528 1.887630 3.888233 3.885891 22 O 2.282580 1.414617 2.066258 3.315825 2.057311 23 O 1.415924 2.282235 2.066571 2.056463 3.315992 21 22 23 21 H 0.000000 22 O 2.084291 0.000000 23 O 2.086406 2.335420 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044523 0.743059 -0.644462 2 6 0 1.139934 1.371230 0.160067 3 6 0 1.165488 -1.368802 0.104979 4 6 0 2.057837 -0.692925 -0.673392 5 1 0 2.632048 1.283463 -1.381561 6 1 0 0.967324 2.444350 0.087505 7 1 0 1.015003 -2.441734 -0.008127 8 1 0 2.654907 -1.192604 -1.431070 9 6 0 0.637334 -0.799209 1.405235 10 1 0 1.263072 -1.190455 2.230773 11 1 0 -0.389466 -1.193291 1.540932 12 6 0 0.621027 0.741314 1.436106 13 1 0 1.237660 1.111052 2.278034 14 1 0 -0.414422 1.109602 1.590230 15 6 0 -2.340545 -0.021332 0.368903 16 6 0 -0.619338 -0.663444 -1.025937 17 6 0 -0.641074 0.709218 -1.007721 18 1 0 -2.058475 -0.035005 1.429369 19 1 0 -0.247775 -1.410173 -1.699215 20 1 0 -0.287800 1.485716 -1.656928 21 1 0 -3.403047 -0.028448 0.104518 22 8 0 -1.724580 1.163892 -0.220050 23 8 0 -1.695439 -1.171032 -0.258341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9022730 1.0956974 1.0143853 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6036976139 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.020097 -0.002468 0.007679 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.797355320833E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.000170469 0.000205470 0.000107663 2 6 0.004744539 -0.002628658 0.023777069 3 6 0.000346566 0.005330481 0.024554016 4 6 0.000004952 -0.000810067 0.000432710 5 1 0.000192373 0.000352426 -0.000040266 6 1 0.000462822 -0.000348982 0.000268295 7 1 -0.000025872 0.000531123 -0.000088570 8 1 0.000306858 -0.000071238 -0.000045349 9 6 -0.006525660 -0.003338074 -0.002209404 10 1 0.000293286 0.000304681 -0.000406502 11 1 0.003786796 0.003603878 0.003238827 12 6 -0.006038151 -0.004015824 -0.002264827 13 1 0.000386364 -0.000049703 -0.000280705 14 1 0.004034159 0.001325156 0.003607604 15 6 -0.005422164 -0.003005111 0.000659162 16 6 0.003381449 -0.004564689 -0.026096614 17 6 -0.002981935 0.005714866 -0.023136724 18 1 0.004333680 0.002454138 -0.002022985 19 1 -0.000046867 -0.000863048 -0.000323730 20 1 -0.000540579 0.000522800 0.000215011 21 1 0.000234456 0.000342413 0.000737527 22 8 -0.002379507 0.002958103 -0.000375649 23 8 0.001622904 -0.003950139 -0.000306557 ------------------------------------------------------------------- Cartesian Forces: Max 0.026096614 RMS 0.006378000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022111771 RMS 0.002654692 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.06D-03 DEPred=-1.49D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 4.6258D+00 6.8853D-01 Trust test= 1.38D+00 RLast= 2.30D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.01753 0.02111 0.02148 0.02181 Eigenvalues --- 0.02215 0.02234 0.02281 0.02455 0.02470 Eigenvalues --- 0.02953 0.03220 0.03684 0.04023 0.04095 Eigenvalues --- 0.04794 0.04964 0.05746 0.05874 0.05901 Eigenvalues --- 0.06054 0.06392 0.06739 0.07385 0.08450 Eigenvalues --- 0.08697 0.09060 0.11927 0.13857 0.14086 Eigenvalues --- 0.14563 0.15327 0.15540 0.15709 0.15850 Eigenvalues --- 0.16503 0.20362 0.20598 0.21055 0.23698 Eigenvalues --- 0.25238 0.30100 0.31419 0.31826 0.31997 Eigenvalues --- 0.33682 0.33713 0.33724 0.33761 0.34577 Eigenvalues --- 0.34748 0.36725 0.36934 0.37238 0.37654 Eigenvalues --- 0.39967 0.44171 0.44859 0.45598 0.50542 Eigenvalues --- 0.537421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.30085044D-03 EMin= 5.83280530D-03 Quartic linear search produced a step of 0.78165. Iteration 1 RMS(Cart)= 0.02559734 RMS(Int)= 0.00095866 Iteration 2 RMS(Cart)= 0.00073910 RMS(Int)= 0.00054705 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00054705 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001057 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57734 -0.00062 -0.00205 0.00122 -0.00073 2.57662 R2 2.71428 -0.00118 -0.00041 -0.00280 -0.00305 2.71124 R3 2.05324 -0.00040 -0.00058 -0.00062 -0.00121 2.05203 R4 2.05854 0.00048 0.00029 0.00094 0.00123 2.05977 R5 2.86238 -0.00439 -0.00624 -0.00579 -0.01208 2.85030 R6 4.21455 0.02210 0.00000 0.00000 0.00000 4.21455 R7 2.57652 0.00015 -0.00247 0.00337 0.00095 2.57747 R8 2.05852 0.00048 0.00028 0.00114 0.00142 2.05994 R9 2.86220 -0.00444 -0.00647 -0.00530 -0.01185 2.85035 R10 4.20951 0.02211 0.00000 0.00000 0.00000 4.20951 R11 2.05298 -0.00031 -0.00043 -0.00038 -0.00082 2.05217 R12 2.09251 -0.00019 0.00398 0.00163 0.00561 2.09812 R13 2.09413 0.00369 0.00587 -0.00803 -0.00232 2.09181 R14 2.91191 -0.00005 0.00304 -0.00504 -0.00242 2.90949 R15 3.84487 0.00023 0.03665 0.08930 0.12634 3.97121 R16 4.20159 0.00488 0.04464 0.09661 0.14193 4.34352 R17 2.09221 -0.00007 0.00452 0.00156 0.00608 2.09829 R18 2.09712 0.00208 0.00103 -0.00821 -0.00709 2.09003 R19 3.79779 0.00039 0.03675 0.08973 0.12704 3.92483 R20 4.22411 0.00428 0.03806 0.09590 0.13398 4.35809 R21 2.07383 0.00085 0.01794 -0.01290 0.00440 2.07823 R22 2.06911 -0.00056 -0.00037 -0.00092 -0.00129 2.06782 R23 2.75863 -0.00211 0.00755 -0.01536 -0.00830 2.75033 R24 2.75887 -0.00257 0.00638 -0.01533 -0.00978 2.74910 R25 2.59451 -0.00118 0.00547 -0.00391 0.00155 2.59606 R26 2.02559 -0.00016 0.00215 -0.00087 0.00128 2.02688 R27 2.67571 -0.00192 -0.00253 -0.00552 -0.00814 2.66757 R28 2.02582 -0.00038 0.00209 -0.00119 0.00091 2.02673 R29 2.67324 -0.00067 0.00126 -0.00547 -0.00417 2.66907 A1 2.06974 -0.00034 -0.00043 -0.00202 -0.00249 2.06724 A2 2.12910 0.00017 -0.00119 0.00088 -0.00029 2.12880 A3 2.06982 0.00019 0.00214 -0.00005 0.00209 2.07191 A4 2.11709 0.00006 0.00043 0.00137 0.00191 2.11900 A5 2.13249 0.00008 0.00104 -0.00577 -0.00495 2.12753 A6 1.99491 -0.00022 -0.00126 0.00140 0.00020 1.99510 A7 2.11694 0.00004 -0.00065 0.00183 0.00132 2.11826 A8 2.13163 0.00034 0.00258 -0.00537 -0.00297 2.12866 A9 1.99475 -0.00039 -0.00157 0.00133 -0.00021 1.99455 A10 2.06921 -0.00031 0.00008 -0.00151 -0.00154 2.06766 A11 2.07028 0.00008 0.00173 -0.00051 0.00123 2.07151 A12 2.12922 0.00023 -0.00210 0.00146 -0.00059 2.12863 A13 1.88609 -0.00093 -0.00661 -0.00498 -0.01188 1.87421 A14 1.86972 0.00246 0.01533 0.02005 0.03627 1.90598 A15 1.97889 -0.00032 -0.00194 -0.00068 -0.00251 1.97638 A16 1.88248 -0.00094 -0.00545 -0.00968 -0.01466 1.86782 A17 1.92227 0.00056 -0.00221 -0.00676 -0.00890 1.91337 A18 1.92119 -0.00083 0.00104 0.00205 0.00121 1.92240 A19 2.15425 0.00083 -0.00119 -0.00016 -0.00490 2.14935 A20 2.02818 0.00103 -0.02058 -0.04163 -0.06207 1.96610 A21 1.00995 -0.00075 -0.00311 -0.02904 -0.03166 0.97828 A22 1.97714 0.00057 0.00141 0.00099 0.00244 1.97958 A23 1.88698 -0.00123 -0.00592 -0.00642 -0.01245 1.87453 A24 1.87405 0.00167 0.00725 0.02078 0.02869 1.90275 A25 1.92113 0.00055 0.00050 -0.00737 -0.00674 1.91439 A26 1.92244 -0.00082 -0.00221 0.00249 -0.00114 1.92129 A27 1.87887 -0.00081 -0.00107 -0.01069 -0.01140 1.86747 A28 2.16900 0.00147 0.00371 -0.00110 -0.00112 2.16788 A29 2.02914 0.00080 -0.03290 -0.03944 -0.07179 1.95735 A30 1.01164 -0.00079 -0.00127 -0.02980 -0.03029 0.98135 A31 2.07450 -0.00156 -0.00999 -0.00987 -0.01979 2.05471 A32 1.86661 0.00073 0.00867 0.00643 0.01504 1.88166 A33 1.86689 0.00125 0.00737 0.00796 0.01474 1.88163 A34 1.89369 0.00031 -0.00029 -0.00226 -0.00240 1.89129 A35 1.89645 -0.00026 -0.00301 -0.00383 -0.00661 1.88984 A36 1.85417 -0.00036 -0.00192 0.00309 0.00107 1.85524 A37 2.36074 -0.00030 -0.00306 -0.00509 -0.00805 2.35269 A38 1.91685 -0.00022 0.00212 -0.00299 -0.00133 1.91551 A39 1.93288 0.00075 0.00971 0.00303 0.01284 1.94572 A40 2.36161 -0.00026 -0.00535 -0.00468 -0.00971 2.35190 A41 1.91862 -0.00068 -0.00060 -0.00172 -0.00269 1.91594 A42 1.93563 0.00089 0.00555 0.00334 0.00897 1.94460 A43 1.21193 -0.00053 -0.01253 -0.03301 -0.04582 1.16611 A44 1.84515 0.00012 -0.00924 0.00868 -0.00099 1.84416 A45 1.85513 0.00043 -0.00661 0.00828 0.00118 1.85631 A46 1.47149 -0.00037 0.00001 0.00622 0.00576 1.47725 A47 1.56500 0.00275 0.01675 0.00417 0.02055 1.58554 A48 1.86176 0.00053 0.00081 0.00146 0.00225 1.86401 A49 1.49046 -0.00074 -0.00395 0.00628 0.00162 1.49208 A50 1.56668 0.00257 0.01278 0.00397 0.01679 1.58348 A51 1.86130 0.00095 0.00259 0.00191 0.00439 1.86569 D1 -2.94896 -0.00049 -0.00471 0.00674 0.00217 -2.94679 D2 0.50482 -0.00014 -0.00534 0.01826 0.01309 0.51791 D3 0.00764 -0.00031 -0.00122 -0.00077 -0.00196 0.00568 D4 -2.82176 0.00004 -0.00184 0.01075 0.00896 -2.81280 D5 -0.00015 0.00005 0.00346 -0.00278 0.00069 0.00053 D6 2.96313 0.00007 0.00144 -0.00610 -0.00479 2.95834 D7 -2.96312 -0.00012 0.00044 0.00436 0.00491 -2.95821 D8 0.00016 -0.00010 -0.00158 0.00104 -0.00057 -0.00041 D9 -0.47935 -0.00024 0.00160 -0.01667 -0.01529 -0.49463 D10 1.65465 -0.00004 -0.00108 -0.02998 -0.03104 1.62361 D11 -2.60585 -0.00075 -0.00155 -0.03500 -0.03612 -2.64197 D12 2.95433 0.00004 0.00077 -0.00600 -0.00545 2.94888 D13 -1.19486 0.00024 -0.00191 -0.01931 -0.02121 -1.21606 D14 0.82783 -0.00047 -0.00238 -0.02433 -0.02629 0.80154 D15 2.95279 0.00008 -0.00050 -0.00591 -0.00663 2.94616 D16 -0.00417 0.00007 0.00118 -0.00224 -0.00115 -0.00533 D17 -0.50553 -0.00001 0.00064 -0.01420 -0.01376 -0.51929 D18 2.82070 -0.00001 0.00232 -0.01054 -0.00828 2.81241 D19 -1.65285 0.00004 0.00487 0.02769 0.03245 -1.62040 D20 2.60612 0.00035 0.00659 0.03119 0.03715 2.64327 D21 0.48312 -0.00012 -0.00407 0.01505 0.01122 0.49434 D22 1.19243 0.00002 0.00603 0.02012 0.02609 1.21852 D23 -0.83179 0.00033 0.00775 0.02362 0.03079 -0.80100 D24 -2.95479 -0.00014 -0.00291 0.00748 0.00486 -2.94993 D25 -1.94405 -0.00082 0.02718 0.05605 0.08303 -1.86102 D26 -0.76896 -0.00100 0.01258 -0.00080 0.01172 -0.75723 D27 2.31253 -0.00052 0.02972 0.05648 0.08603 2.39855 D28 -2.79557 -0.00069 0.01512 -0.00038 0.01473 -2.78084 D29 0.21482 -0.00014 0.03514 0.06940 0.10489 0.31971 D30 1.38992 -0.00032 0.02054 0.01255 0.03358 1.42350 D31 -0.00235 0.00024 0.00285 -0.00004 0.00283 0.00048 D32 -2.11722 0.00103 0.00915 0.01288 0.02197 -2.09525 D33 2.09686 0.00219 0.01151 0.02903 0.04072 2.13758 D34 2.11341 -0.00078 -0.00869 -0.01185 -0.02042 2.09299 D35 -0.00146 0.00001 -0.00240 0.00107 -0.00129 -0.00275 D36 -2.07057 0.00117 -0.00003 0.01723 0.01746 -2.05310 D37 -2.09629 -0.00211 -0.01614 -0.02669 -0.04307 -2.13937 D38 2.07202 -0.00132 -0.00984 -0.01378 -0.02394 2.04808 D39 0.00292 -0.00016 -0.00747 0.00238 -0.00519 -0.00227 D40 -0.24930 0.00025 -0.03548 -0.07860 -0.11293 -0.36223 D41 1.52864 0.00057 -0.04247 -0.07929 -0.12064 1.40800 D42 -2.03190 -0.00026 -0.00776 -0.00894 -0.01617 -2.04807 D43 -0.25396 0.00005 -0.01475 -0.00963 -0.02388 -0.27783 D44 -1.81638 -0.00012 0.00505 -0.00560 -0.00100 -1.81738 D45 0.04623 0.00063 0.00671 -0.00420 0.00200 0.04823 D46 0.18340 0.00022 0.01215 0.00621 0.01822 0.20163 D47 2.04601 0.00097 0.01381 0.00762 0.02122 2.06724 D48 1.93578 0.00159 -0.01925 -0.05844 -0.07802 1.85777 D49 0.75433 0.00176 -0.00153 -0.00025 -0.00168 0.75265 D50 -0.22452 0.00030 -0.02432 -0.07473 -0.09951 -0.32403 D51 -1.40597 0.00047 -0.00660 -0.01654 -0.02318 -1.42915 D52 -2.31936 0.00060 -0.02298 -0.06074 -0.08391 -2.40328 D53 2.78237 0.00077 -0.00527 -0.00255 -0.00758 2.77480 D54 0.25387 -0.00019 0.03117 0.08101 0.11154 0.36540 D55 -1.50996 -0.00007 0.04202 0.08163 0.12322 -1.38674 D56 2.03131 -0.00032 -0.01407 0.01313 -0.00121 2.03010 D57 0.26748 -0.00019 -0.00322 0.01375 0.01047 0.27795 D58 1.82470 0.00114 0.01958 0.00027 0.02072 1.84542 D59 -0.03915 0.00088 0.02059 -0.00053 0.02065 -0.01850 D60 -0.19285 -0.00007 0.00073 -0.00908 -0.00832 -0.20117 D61 -2.05670 -0.00033 0.00174 -0.00988 -0.00839 -2.06509 D62 2.49879 0.00023 0.01828 0.01241 0.03083 2.52962 D63 -2.51606 -0.00023 0.00148 -0.01904 -0.01774 -2.53380 D64 -1.63516 0.00014 0.01815 0.00772 0.02602 -1.60914 D65 -0.36682 -0.00031 0.00136 -0.02373 -0.02255 -0.38938 D66 0.34558 0.00065 0.02326 0.01795 0.04159 0.38717 D67 1.61392 0.00020 0.00646 -0.01351 -0.00698 1.60694 D68 0.31629 -0.00006 -0.00029 0.01952 0.01946 0.33574 D69 1.85115 0.00265 0.01720 0.02563 0.04253 1.89369 D70 2.57387 -0.00131 -0.00703 0.01007 0.00336 2.57724 D71 -2.17445 0.00140 0.01046 0.01618 0.02644 -2.14801 D72 -1.67308 -0.00165 -0.01169 0.00610 -0.00495 -1.67802 D73 -0.13821 0.00106 0.00581 0.01221 0.01813 -0.12008 D74 -0.30401 -0.00023 -0.02082 -0.01479 -0.03592 -0.33993 D75 -1.84643 -0.00261 -0.03279 -0.02067 -0.05363 -1.90006 D76 -2.56364 0.00105 -0.01138 -0.00532 -0.01678 -2.58042 D77 2.17713 -0.00134 -0.02334 -0.01121 -0.03450 2.14263 D78 1.68516 0.00100 -0.00853 -0.00241 -0.01130 1.67386 D79 0.14274 -0.00138 -0.02050 -0.00830 -0.02901 0.11373 D80 -0.00924 0.00023 0.00191 0.00099 0.00278 -0.00646 D81 2.69572 0.00027 0.00238 -0.00743 -0.00494 2.69078 D82 -2.69707 -0.00065 -0.02612 0.01506 -0.01129 -2.70836 D83 0.00789 -0.00062 -0.02565 0.00664 -0.01901 -0.01112 D84 -1.58139 0.00127 0.02875 -0.00618 0.02337 -1.55802 D85 -0.09569 0.00124 0.02836 0.00151 0.03004 -0.06565 D86 1.89644 0.00084 0.01128 0.00609 0.01770 1.91415 D87 -2.90104 0.00081 0.01089 0.01379 0.02438 -2.87666 D88 1.54863 0.00012 0.01711 -0.00432 0.01206 1.56068 D89 0.08325 -0.00030 0.01207 -0.01203 -0.00010 0.08316 D90 -1.91696 -0.00006 0.01493 -0.01240 0.00196 -1.91500 D91 2.90085 -0.00048 0.00989 -0.02011 -0.01020 2.89065 Item Value Threshold Converged? Maximum Force 0.004285 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.113401 0.001800 NO RMS Displacement 0.025615 0.001200 NO Predicted change in Energy=-1.226067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318429 0.898062 0.047984 2 6 0 -1.987685 0.920079 -0.248209 3 6 0 -3.363080 3.283270 -0.257197 4 6 0 -4.040098 2.138067 0.043608 5 1 0 -3.877323 -0.030555 0.114760 6 1 0 -1.432127 0.001187 -0.435457 7 1 0 -3.888277 4.218542 -0.451357 8 1 0 -5.123871 2.110728 0.106838 9 6 0 -1.896193 3.448467 0.052704 10 1 0 -1.820034 3.927951 1.051211 11 1 0 -1.446237 4.147958 -0.677750 12 6 0 -1.122729 2.117225 0.057892 13 1 0 -0.668990 1.952139 1.057785 14 1 0 -0.292193 2.157726 -0.671355 15 6 0 -0.831577 3.151098 -3.023376 16 6 0 -3.000974 2.720956 -2.382001 17 6 0 -2.324551 1.525333 -2.368153 18 1 0 -0.171097 3.526889 -2.228392 19 1 0 -4.031923 3.005115 -2.464597 20 1 0 -2.612471 0.494100 -2.430677 21 1 0 -0.526451 3.319338 -4.060660 22 8 0 -1.001154 1.719733 -2.821727 23 8 0 -2.143893 3.748753 -2.831114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363486 0.000000 3 C 2.405067 2.734312 0.000000 4 C 1.434726 2.404382 1.363937 0.000000 5 H 1.085887 2.146202 3.374053 2.175886 0.000000 6 H 2.143883 1.089986 3.812141 3.405477 2.506537 7 H 3.405827 3.812267 1.090076 2.143925 4.286658 8 H 2.175694 3.373331 2.146569 1.085960 2.477708 9 C 2.920162 2.547875 1.508339 2.512679 4.004038 10 H 3.525888 3.280837 2.123331 3.024505 4.558415 11 H 3.820159 3.301041 2.144490 3.359781 4.898798 12 C 2.511485 1.508312 2.545214 2.917479 3.493420 13 H 3.024947 2.123611 3.280123 3.525265 3.887643 14 H 3.355937 2.141382 3.296775 3.815541 4.273138 15 C 4.549050 3.743740 3.752029 4.552717 5.408085 16 C 3.054266 2.970350 2.227579 2.702427 3.817409 17 C 2.686816 2.230242 2.936838 3.022439 3.316135 18 H 4.690236 3.743872 3.759483 4.696805 5.646404 19 H 3.355862 3.665878 2.323216 2.653852 3.986512 20 H 2.608701 2.309759 3.614817 3.295882 2.890392 21 H 5.526180 4.735655 4.744902 5.530473 6.315398 22 O 3.778908 2.869789 3.821015 4.197658 4.467529 23 O 4.218433 3.833693 2.885852 3.801832 5.095697 6 7 8 9 10 6 H 0.000000 7 H 4.880472 0.000000 8 H 4.286399 2.506223 0.000000 9 C 3.512463 2.194423 3.494335 0.000000 10 H 4.216649 2.572894 3.887091 1.110279 0.000000 11 H 4.153867 2.453526 4.276783 1.106938 1.782535 12 C 2.194707 3.510431 4.001447 1.539636 2.179827 13 H 2.572618 4.216385 4.558005 2.180645 2.286653 14 H 2.450665 4.150564 4.894171 2.182451 2.904346 15 C 4.120671 4.134988 5.413353 3.268656 4.264130 16 C 3.694246 2.599510 3.327669 2.770849 3.826016 17 C 2.618159 3.656873 3.782124 3.121296 4.209413 18 H 4.151552 4.177757 5.655862 2.861032 3.692646 19 H 4.460934 2.355031 2.933352 3.330872 4.254995 20 H 2.370038 4.406457 3.919133 3.925369 4.954073 21 H 4.997246 5.013731 6.321791 4.337353 5.308011 22 O 2.972107 4.494238 5.072097 3.471595 4.532818 23 O 4.504446 2.987778 4.493880 2.909972 3.899929 11 12 13 14 15 11 H 0.000000 12 C 2.183965 0.000000 13 H 2.904792 1.110369 0.000000 14 H 2.300626 1.105998 1.781620 0.000000 15 C 2.621736 3.263109 4.256738 2.609546 0.000000 16 C 2.712566 3.137733 4.226269 3.252850 2.302752 17 C 3.241460 2.771355 3.828851 2.722044 2.302477 18 H 2.101475 2.849535 3.677866 2.076929 1.099752 19 H 3.344351 3.951545 4.982494 4.233127 3.252039 20 H 4.217053 3.323679 4.251160 3.353589 3.253078 21 H 3.602319 4.331638 5.299814 3.590488 1.094241 22 O 3.269712 2.909465 3.900636 2.306201 1.455413 23 O 2.298492 3.471457 4.530640 3.259558 1.454760 16 17 18 19 20 16 C 0.000000 17 C 1.373773 0.000000 18 H 2.946409 2.943318 0.000000 19 H 1.072578 2.261454 3.903077 0.000000 20 H 2.261016 1.072497 3.898594 2.884648 0.000000 21 H 3.049462 3.052244 1.877914 3.864516 3.871730 22 O 2.279274 1.412409 2.075296 3.311391 2.061902 23 O 1.411616 2.278281 2.074710 2.062035 3.312504 21 22 23 21 H 0.000000 22 O 2.078228 0.000000 23 O 2.076607 2.328704 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031571 0.713848 -0.682338 2 6 0 1.146277 1.367367 0.122809 3 6 0 1.140147 -1.366928 0.130116 4 6 0 2.028628 -0.720869 -0.678300 5 1 0 2.608656 1.232194 -1.442233 6 1 0 0.979367 2.440511 0.030219 7 1 0 0.969314 -2.439936 0.042172 8 1 0 2.603432 -1.245501 -1.435710 9 6 0 0.657392 -0.766271 1.426743 10 1 0 1.323708 -1.138425 2.233120 11 1 0 -0.359586 -1.144024 1.646674 12 6 0 0.661578 0.773352 1.421739 13 1 0 1.327522 1.148217 2.227291 14 1 0 -0.353373 1.156573 1.636789 15 6 0 -2.337225 0.020058 0.378858 16 6 0 -0.652821 -0.704810 -1.013987 17 6 0 -0.632721 0.668758 -1.026579 18 1 0 -2.089795 0.032425 1.450342 19 1 0 -0.310854 -1.471808 -1.681218 20 1 0 -0.264047 1.412355 -1.705838 21 1 0 -3.395488 0.026355 0.100642 22 8 0 -1.693601 1.169422 -0.239960 23 8 0 -1.718375 -1.158919 -0.207117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8957905 1.0967493 1.0196335 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5728252953 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.013706 -0.005491 0.005240 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940828279710E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.001200829 -0.000661683 0.000766163 2 6 0.004775576 -0.005040625 0.022062316 3 6 -0.002558530 0.007128634 0.021463704 4 6 -0.001170098 -0.000267037 0.000231841 5 1 -0.000101033 0.000088217 0.000058841 6 1 0.000124526 -0.000275361 -0.000222587 7 1 -0.000270712 0.000314570 0.000114437 8 1 0.000115199 -0.000074376 0.000076269 9 6 -0.003131089 -0.001925413 0.000521244 10 1 0.000552339 0.000528271 -0.000573719 11 1 0.001253414 0.002368456 0.001328442 12 6 -0.002787624 -0.001890334 0.000361756 13 1 0.000599315 0.000266061 -0.000570888 14 1 0.003213126 0.000056855 0.001057764 15 6 -0.001735146 -0.001217506 0.000603914 16 6 0.002750020 -0.006716325 -0.021351961 17 6 -0.003377533 0.004781995 -0.023837418 18 1 0.001881461 0.001053537 -0.002002826 19 1 0.000738675 -0.000109011 0.000403801 20 1 0.000112714 0.000633189 -0.000339754 21 1 0.000914652 0.000346281 -0.000549435 22 8 -0.000370793 0.000305625 0.000365066 23 8 -0.000327629 0.000305980 0.000033027 ------------------------------------------------------------------- Cartesian Forces: Max 0.023837418 RMS 0.005687941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021180046 RMS 0.002452217 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.43D-03 DEPred=-1.23D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 4.6258D+00 1.4328D+00 Trust test= 1.17D+00 RLast= 4.78D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00448 0.01739 0.02069 0.02149 0.02183 Eigenvalues --- 0.02218 0.02235 0.02288 0.02457 0.02470 Eigenvalues --- 0.02971 0.03235 0.03691 0.04085 0.04140 Eigenvalues --- 0.04604 0.04893 0.05684 0.05973 0.05978 Eigenvalues --- 0.06057 0.06401 0.06746 0.07380 0.08562 Eigenvalues --- 0.08761 0.09265 0.11787 0.13901 0.14157 Eigenvalues --- 0.14812 0.15290 0.15676 0.15736 0.15967 Eigenvalues --- 0.16559 0.20358 0.20606 0.21166 0.23826 Eigenvalues --- 0.25542 0.30213 0.31500 0.31964 0.32791 Eigenvalues --- 0.33692 0.33708 0.33724 0.33766 0.34688 Eigenvalues --- 0.34952 0.36756 0.37017 0.37241 0.37562 Eigenvalues --- 0.39882 0.44005 0.44896 0.45632 0.51295 Eigenvalues --- 0.538161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.40562473D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.39121 -0.39121 Iteration 1 RMS(Cart)= 0.01539864 RMS(Int)= 0.00059944 Iteration 2 RMS(Cart)= 0.00034673 RMS(Int)= 0.00043595 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00043595 Iteration 1 RMS(Cart)= 0.00003836 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000851 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57662 0.00177 -0.00028 0.00495 0.00475 2.58136 R2 2.71124 0.00056 -0.00119 0.00221 0.00118 2.71242 R3 2.05203 -0.00002 -0.00047 0.00039 -0.00008 2.05195 R4 2.05977 0.00033 0.00048 0.00064 0.00113 2.06090 R5 2.85030 -0.00066 -0.00473 0.00032 -0.00449 2.84581 R6 4.21455 0.02096 0.00000 0.00000 0.00000 4.21454 R7 2.57747 0.00110 0.00037 0.00314 0.00358 2.58105 R8 2.05994 0.00038 0.00056 0.00055 0.00111 2.06105 R9 2.85035 -0.00054 -0.00464 0.00026 -0.00446 2.84589 R10 4.20951 0.02118 0.00000 0.00000 0.00000 4.20951 R11 2.05217 -0.00011 -0.00032 0.00009 -0.00023 2.05194 R12 2.09812 -0.00025 0.00220 0.00133 0.00353 2.10165 R13 2.09181 0.00244 -0.00091 0.00100 0.00014 2.09195 R14 2.90949 0.00126 -0.00095 0.00337 0.00209 2.91158 R15 3.97121 0.00095 0.04943 0.04809 0.09795 4.06916 R16 4.34352 0.00296 0.05553 0.03920 0.09529 4.43881 R17 2.09829 -0.00031 0.00238 0.00137 0.00374 2.10204 R18 2.09003 0.00395 -0.00277 0.00417 0.00149 2.09153 R19 3.92483 0.00101 0.04970 0.05249 0.10264 4.02746 R20 4.35809 0.00340 0.05241 0.04155 0.09452 4.45261 R21 2.07823 -0.00094 0.00172 0.00049 0.00140 2.07963 R22 2.06782 0.00083 -0.00051 0.00412 0.00362 2.07143 R23 2.75033 -0.00064 -0.00325 0.00411 0.00012 2.75046 R24 2.74910 0.00004 -0.00382 0.00548 0.00093 2.75003 R25 2.59606 -0.00021 0.00060 0.00170 0.00228 2.59833 R26 2.02688 -0.00077 0.00050 -0.00153 -0.00103 2.02585 R27 2.66757 0.00057 -0.00319 0.00295 -0.00030 2.66726 R28 2.02673 -0.00062 0.00035 -0.00147 -0.00111 2.02561 R29 2.66907 -0.00113 -0.00163 -0.00057 -0.00225 2.66681 A1 2.06724 -0.00005 -0.00098 0.00004 -0.00098 2.06627 A2 2.12880 0.00018 -0.00011 0.00038 0.00028 2.12908 A3 2.07191 -0.00014 0.00082 -0.00057 0.00025 2.07217 A4 2.11900 -0.00003 0.00075 0.00013 0.00099 2.12000 A5 2.12753 0.00004 -0.00194 -0.00195 -0.00409 2.12345 A6 1.99510 -0.00001 0.00008 0.00134 0.00147 1.99657 A7 2.11826 -0.00001 0.00052 0.00018 0.00081 2.11907 A8 2.12866 -0.00032 -0.00116 -0.00351 -0.00489 2.12378 A9 1.99455 0.00025 -0.00008 0.00192 0.00189 1.99644 A10 2.06766 -0.00010 -0.00060 -0.00061 -0.00127 2.06640 A11 2.07151 -0.00002 0.00048 0.00029 0.00078 2.07229 A12 2.12863 0.00014 -0.00023 0.00048 0.00028 2.12891 A13 1.87421 -0.00099 -0.00465 0.00016 -0.00466 1.86955 A14 1.90598 0.00133 0.01419 0.00561 0.02053 1.92651 A15 1.97638 0.00066 -0.00098 0.00217 0.00128 1.97766 A16 1.86782 -0.00086 -0.00574 -0.00888 -0.01435 1.85347 A17 1.91337 0.00061 -0.00348 -0.00035 -0.00375 1.90962 A18 1.92240 -0.00083 0.00047 0.00061 -0.00029 1.92210 A19 2.14935 0.00158 -0.00192 -0.00097 -0.00566 2.14369 A20 1.96610 0.00159 -0.02428 -0.02322 -0.04728 1.91882 A21 0.97828 -0.00069 -0.01239 -0.00840 -0.02038 0.95790 A22 1.97958 -0.00035 0.00095 -0.00172 -0.00070 1.97888 A23 1.87453 -0.00075 -0.00487 -0.00075 -0.00579 1.86874 A24 1.90275 0.00232 0.01123 0.01195 0.02393 1.92667 A25 1.91439 0.00063 -0.00264 -0.00190 -0.00443 1.90996 A26 1.92129 -0.00095 -0.00045 0.00176 -0.00002 1.92127 A27 1.86747 -0.00091 -0.00446 -0.00992 -0.01416 1.85330 A28 2.16788 0.00099 -0.00044 -0.00532 -0.00856 2.15932 A29 1.95735 0.00194 -0.02809 -0.01526 -0.04311 1.91424 A30 0.98135 -0.00076 -0.01185 -0.01021 -0.02165 0.95970 A31 2.05471 -0.00103 -0.00774 -0.00928 -0.01701 2.03770 A32 1.88166 0.00055 0.00589 0.00160 0.00724 1.88890 A33 1.88163 0.00009 0.00577 0.00323 0.00875 1.89037 A34 1.89129 -0.00011 -0.00094 0.00111 0.00030 1.89160 A35 1.88984 0.00047 -0.00259 0.00357 0.00112 1.89096 A36 1.85524 0.00013 0.00042 0.00060 0.00107 1.85631 A37 2.35269 0.00025 -0.00315 -0.00126 -0.00422 2.34847 A38 1.91551 -0.00023 -0.00052 0.00098 0.00022 1.91574 A39 1.94572 0.00000 0.00502 -0.00024 0.00487 1.95059 A40 2.35190 0.00018 -0.00380 -0.00006 -0.00366 2.34824 A41 1.91594 0.00029 -0.00105 0.00155 0.00028 1.91621 A42 1.94460 -0.00019 0.00351 0.00168 0.00524 1.94984 A43 1.16611 -0.00034 -0.01792 -0.01383 -0.03190 1.13421 A44 1.84416 0.00096 -0.00039 0.00039 -0.00024 1.84392 A45 1.85631 0.00062 0.00046 -0.00198 -0.00173 1.85458 A46 1.47725 -0.00051 0.00225 0.00358 0.00544 1.48269 A47 1.58554 0.00168 0.00804 0.00214 0.01013 1.59567 A48 1.86401 0.00031 0.00088 0.00025 0.00113 1.86514 A49 1.49208 -0.00029 0.00063 0.00400 0.00421 1.49628 A50 1.58348 0.00193 0.00657 0.00610 0.01268 1.59615 A51 1.86569 -0.00032 0.00172 -0.00180 -0.00010 1.86559 D1 -2.94679 0.00021 0.00085 0.00513 0.00609 -2.94070 D2 0.51791 0.00021 0.00512 0.00666 0.01189 0.52980 D3 0.00568 0.00009 -0.00077 0.00415 0.00342 0.00910 D4 -2.81280 0.00010 0.00351 0.00568 0.00922 -2.80358 D5 0.00053 -0.00009 0.00027 -0.00143 -0.00116 -0.00063 D6 2.95834 0.00005 -0.00188 -0.00042 -0.00236 2.95598 D7 -2.95821 -0.00001 0.00192 -0.00058 0.00142 -2.95680 D8 -0.00041 0.00013 -0.00022 0.00044 0.00021 -0.00019 D9 -0.49463 0.00005 -0.00598 -0.00354 -0.00966 -0.50429 D10 1.62361 0.00010 -0.01214 -0.00753 -0.01966 1.60395 D11 -2.64197 -0.00019 -0.01413 -0.01347 -0.02723 -2.66920 D12 2.94888 0.00006 -0.00213 -0.00195 -0.00425 2.94463 D13 -1.21606 0.00011 -0.00830 -0.00595 -0.01425 -1.23031 D14 0.80154 -0.00018 -0.01028 -0.01188 -0.02182 0.77972 D15 2.94616 0.00028 -0.00259 -0.00037 -0.00308 2.94307 D16 -0.00533 0.00016 -0.00045 -0.00139 -0.00189 -0.00721 D17 -0.51929 0.00003 -0.00538 -0.00540 -0.01089 -0.53017 D18 2.81241 -0.00010 -0.00324 -0.00642 -0.00969 2.80273 D19 -1.62040 -0.00015 0.01270 0.00710 0.01978 -1.60062 D20 2.64327 0.00071 0.01453 0.01457 0.02870 2.67197 D21 0.49434 0.00034 0.00439 0.00812 0.01266 0.50700 D22 1.21852 -0.00042 0.01021 0.00218 0.01240 1.23092 D23 -0.80100 0.00043 0.01205 0.00966 0.02133 -0.77967 D24 -2.94993 0.00007 0.00190 0.00321 0.00529 -2.94464 D25 -1.86102 -0.00187 0.03248 0.02029 0.05253 -1.80849 D26 -0.75723 -0.00165 0.00459 -0.00203 0.00266 -0.75457 D27 2.39855 -0.00092 0.03366 0.02200 0.05545 2.45400 D28 -2.78084 -0.00070 0.00576 -0.00033 0.00558 -2.77526 D29 0.31971 -0.00069 0.04103 0.02733 0.06844 0.38815 D30 1.42350 -0.00047 0.01314 0.00500 0.01857 1.44207 D31 0.00048 -0.00029 0.00111 -0.00332 -0.00221 -0.00173 D32 -2.09525 0.00046 0.00859 0.00012 0.00872 -2.08654 D33 2.13758 0.00176 0.01593 0.01231 0.02854 2.16612 D34 2.09299 -0.00069 -0.00799 -0.00193 -0.00991 2.08307 D35 -0.00275 0.00005 -0.00050 0.00151 0.00102 -0.00173 D36 -2.05310 0.00136 0.00683 0.01370 0.02084 -2.03226 D37 -2.13937 -0.00187 -0.01685 -0.01261 -0.02974 -2.16910 D38 2.04808 -0.00112 -0.00937 -0.00917 -0.01881 2.02927 D39 -0.00227 0.00019 -0.00203 0.00302 0.00102 -0.00125 D40 -0.36223 0.00057 -0.04418 -0.03108 -0.07440 -0.43663 D41 1.40800 0.00082 -0.04719 -0.03618 -0.08252 1.32549 D42 -2.04807 -0.00021 -0.00633 0.00426 -0.00188 -2.04995 D43 -0.27783 0.00004 -0.00934 -0.00084 -0.01000 -0.28783 D44 -1.81738 -0.00113 -0.00039 -0.01018 -0.01118 -1.82856 D45 0.04823 -0.00160 0.00078 -0.01251 -0.01224 0.03599 D46 0.20163 -0.00018 0.00713 0.00016 0.00718 0.20880 D47 2.06724 -0.00065 0.00830 -0.00217 0.00612 2.07335 D48 1.85777 0.00104 -0.03052 -0.02439 -0.05461 1.80316 D49 0.75265 0.00077 -0.00066 -0.00289 -0.00369 0.74896 D50 -0.32403 0.00053 -0.03893 -0.03163 -0.07055 -0.39458 D51 -1.42915 0.00027 -0.00907 -0.01014 -0.01963 -1.44878 D52 -2.40328 0.00084 -0.03283 -0.02448 -0.05703 -2.46030 D53 2.77480 0.00058 -0.00296 -0.00298 -0.00611 2.76868 D54 0.36540 -0.00066 0.04363 0.03243 0.07520 0.44061 D55 -1.38674 -0.00141 0.04820 0.03429 0.08169 -1.30505 D56 2.03010 0.00089 -0.00047 0.00869 0.00805 2.03814 D57 0.27795 0.00014 0.00410 0.01054 0.01453 0.29248 D58 1.84542 0.00003 0.00811 -0.00663 0.00220 1.84763 D59 -0.01850 -0.00013 0.00808 -0.00664 0.00201 -0.01649 D60 -0.20117 -0.00003 -0.00325 -0.00733 -0.01051 -0.21168 D61 -2.06509 -0.00019 -0.00328 -0.00733 -0.01071 -2.07580 D62 2.52962 0.00000 0.01206 0.00297 0.01514 2.54476 D63 -2.53380 -0.00004 -0.00694 -0.01198 -0.01901 -2.55281 D64 -1.60914 -0.00043 0.01018 -0.00092 0.00929 -1.59985 D65 -0.38938 -0.00048 -0.00882 -0.01586 -0.02486 -0.41423 D66 0.38717 0.00004 0.01627 0.00219 0.01867 0.40584 D67 1.60694 -0.00001 -0.00273 -0.01276 -0.01548 1.59146 D68 0.33574 0.00018 0.00761 0.01492 0.02274 0.35849 D69 1.89369 0.00176 0.01664 0.01823 0.03491 1.92860 D70 2.57724 -0.00081 0.00132 0.00514 0.00658 2.58382 D71 -2.14801 0.00077 0.01034 0.00845 0.01876 -2.12925 D72 -1.67802 -0.00025 -0.00194 0.01014 0.00858 -1.66944 D73 -0.12008 0.00133 0.00709 0.01345 0.02076 -0.09933 D74 -0.33993 0.00021 -0.01405 -0.00284 -0.01707 -0.35700 D75 -1.90006 -0.00175 -0.02098 -0.01060 -0.03164 -1.93170 D76 -2.58042 0.00113 -0.00657 0.00418 -0.00248 -2.58290 D77 2.14263 -0.00083 -0.01350 -0.00358 -0.01705 2.12558 D78 1.67386 0.00095 -0.00442 0.00084 -0.00393 1.66993 D79 0.11373 -0.00101 -0.01135 -0.00692 -0.01850 0.09523 D80 -0.00646 -0.00014 0.00109 -0.00004 0.00103 -0.00543 D81 2.69078 0.00065 -0.00193 0.00997 0.00821 2.69899 D82 -2.70836 -0.00017 -0.00442 0.00145 -0.00314 -2.71150 D83 -0.01112 0.00063 -0.00744 0.01146 0.00403 -0.00709 D84 -1.55802 -0.00003 0.00914 -0.00862 0.00110 -1.55692 D85 -0.06565 0.00026 0.01175 -0.00257 0.00934 -0.05631 D86 1.91415 -0.00013 0.00693 -0.00713 0.00013 1.91428 D87 -2.87666 0.00016 0.00954 -0.00108 0.00837 -2.86829 D88 1.56068 -0.00125 0.00472 -0.01110 -0.00693 1.55375 D89 0.08316 -0.00122 -0.00004 -0.01548 -0.01567 0.06749 D90 -1.91500 -0.00058 0.00077 -0.00405 -0.00364 -1.91865 D91 2.89065 -0.00056 -0.00399 -0.00843 -0.01238 2.87827 Item Value Threshold Converged? Maximum Force 0.002452 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.078098 0.001800 NO RMS Displacement 0.015404 0.001200 NO Predicted change in Energy=-3.545137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318008 0.902682 0.044279 2 6 0 -1.985020 0.924068 -0.253436 3 6 0 -3.357321 3.289092 -0.262067 4 6 0 -4.038360 2.144172 0.039336 5 1 0 -3.877967 -0.025343 0.109678 6 1 0 -1.429973 0.005326 -0.446321 7 1 0 -3.879670 4.225847 -0.460013 8 1 0 -5.122160 2.119074 0.100952 9 6 0 -1.895659 3.448933 0.063453 10 1 0 -1.833823 3.914781 1.071437 11 1 0 -1.420676 4.163103 -0.636422 12 6 0 -1.122487 2.116237 0.066905 13 1 0 -0.687911 1.943120 1.076111 14 1 0 -0.266330 2.171801 -0.632301 15 6 0 -0.841182 3.148873 -3.036788 16 6 0 -3.005775 2.710418 -2.384250 17 6 0 -2.324468 1.516127 -2.376692 18 1 0 -0.159117 3.537073 -2.265315 19 1 0 -4.038684 2.986646 -2.462048 20 1 0 -2.612530 0.485724 -2.442100 21 1 0 -0.549854 3.312878 -4.080716 22 8 0 -1.001457 1.717920 -2.824414 23 8 0 -2.152923 3.743609 -2.828509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365997 0.000000 3 C 2.406314 2.734341 0.000000 4 C 1.435350 2.406361 1.365833 0.000000 5 H 1.085846 2.148600 3.375610 2.176573 0.000000 6 H 2.147233 1.090582 3.812051 3.407962 2.510527 7 H 3.407815 3.812363 1.090661 2.146602 4.289192 8 H 2.176646 3.375690 2.148343 1.085840 2.479238 9 C 2.916649 2.546242 1.505978 2.508815 4.000285 10 H 3.511496 3.274524 2.119143 3.010029 4.541815 11 H 3.833220 3.310062 2.157460 3.374167 4.913047 12 C 2.508693 1.505937 2.545249 2.916137 3.490109 13 H 3.010748 2.118644 3.275380 3.512953 3.871085 14 H 3.373598 2.157376 3.307512 3.831458 4.292073 15 C 4.546759 3.742348 3.748292 4.549056 5.403514 16 C 3.043543 2.961985 2.227579 2.694557 3.803260 17 C 2.687849 2.230241 2.946494 3.028044 3.312329 18 H 4.717291 3.769532 3.781932 4.722300 5.671089 19 H 3.338257 3.653728 2.322853 2.639448 3.963797 20 H 2.617944 2.318656 3.628516 3.307713 2.893803 21 H 5.521531 4.734362 4.739675 5.523620 6.307096 22 O 3.776297 2.864877 3.818939 4.195894 4.463426 23 O 4.204902 3.822172 2.871199 3.786503 5.080721 6 7 8 9 10 6 H 0.000000 7 H 4.879959 0.000000 8 H 4.289485 2.509373 0.000000 9 C 3.512145 2.194063 3.490021 0.000000 10 H 4.213136 2.574411 3.870345 1.112146 0.000000 11 H 4.162131 2.466113 4.292175 1.107011 1.774581 12 C 2.194058 3.511432 3.999819 1.540742 2.179413 13 H 2.573616 4.214006 4.543618 2.179817 2.280478 14 H 2.466225 4.159929 4.911163 2.183999 2.897885 15 C 4.115712 4.126991 5.406725 3.288381 4.295284 16 C 3.681881 2.600559 3.317379 2.787295 3.842621 17 C 2.609401 3.665364 3.785412 3.142280 4.228932 18 H 4.170977 4.192379 5.678181 2.906287 3.752495 19 H 4.444862 2.359883 2.914717 3.344312 4.267126 20 H 2.369041 4.418465 3.928510 3.946177 4.970891 21 H 4.992328 5.003067 6.310111 4.359339 5.343739 22 O 2.961744 4.490456 5.069407 3.483644 4.549361 23 O 4.491351 2.970519 4.476296 2.918298 3.916721 11 12 13 14 15 11 H 0.000000 12 C 2.184776 0.000000 13 H 2.897937 1.112350 0.000000 14 H 2.301698 1.106789 1.774457 0.000000 15 C 2.669501 3.283044 4.288737 2.658323 0.000000 16 C 2.770873 3.147695 4.235013 3.296057 2.302935 17 C 3.294217 2.788558 3.844800 2.776461 2.302548 18 H 2.153308 2.895878 3.739710 2.131243 1.100492 19 H 3.401607 3.956946 4.983492 4.271135 3.252793 20 H 4.266627 3.342739 4.266845 3.409234 3.253258 21 H 3.652995 4.354609 5.337430 3.643351 1.096155 22 O 3.307865 2.921135 3.919581 2.356221 1.455478 23 O 2.348916 3.477580 4.542474 3.294410 1.455251 16 17 18 19 20 16 C 0.000000 17 C 1.374979 0.000000 18 H 2.966642 2.964013 0.000000 19 H 1.072033 2.260143 3.923354 0.000000 20 H 2.259923 1.071909 3.919339 2.879049 0.000000 21 H 3.045078 3.046518 1.870460 3.859851 3.864258 22 O 2.279492 1.411217 2.081213 3.311453 2.063983 23 O 1.411455 2.279307 2.082092 2.064795 3.312758 21 22 23 21 H 0.000000 22 O 2.079935 0.000000 23 O 2.079275 2.330087 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020307 0.719781 -0.691303 2 6 0 1.137065 1.367662 0.124837 3 6 0 1.137099 -1.366673 0.119251 4 6 0 2.019968 -0.715565 -0.694444 5 1 0 2.589384 1.243203 -1.453695 6 1 0 0.961887 2.440449 0.036474 7 1 0 0.963735 -2.439499 0.026891 8 1 0 2.588610 -1.236029 -1.459175 9 6 0 0.679411 -0.772997 1.425406 10 1 0 1.371199 -1.143310 2.213546 11 1 0 -0.324869 -1.155090 1.691675 12 6 0 0.678265 0.767743 1.427697 13 1 0 1.368178 1.137161 2.218185 14 1 0 -0.327020 1.146606 1.693867 15 6 0 -2.340001 0.008060 0.383027 16 6 0 -0.654690 -0.694117 -1.020605 17 6 0 -0.646522 0.680832 -1.024535 18 1 0 -2.117831 0.014842 1.460838 19 1 0 -0.308471 -1.450290 -1.697059 20 1 0 -0.287649 1.428677 -1.703450 21 1 0 -3.398279 0.009693 0.097371 22 8 0 -1.699784 1.167216 -0.221041 23 8 0 -1.708252 -1.162812 -0.206640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8885146 1.0954181 1.0202748 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2862147141 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003133 -0.003171 -0.001355 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983450497171E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000247268 0.000092757 0.000110849 2 6 0.002918225 -0.005825680 0.021126176 3 6 -0.003762201 0.006050106 0.021010251 4 6 0.000056921 -0.000016462 0.000069223 5 1 0.000049953 0.000214559 0.000005899 6 1 -0.000187126 -0.000030093 -0.000067297 7 1 -0.000114773 -0.000083195 0.000007734 8 1 0.000221421 -0.000085385 0.000005369 9 6 -0.000868791 -0.001267400 0.001451634 10 1 0.000437969 0.000202199 -0.000664982 11 1 -0.000325170 0.001321936 0.000146796 12 6 -0.001352719 -0.000164373 0.001524707 13 1 0.000362518 0.000350817 -0.000714647 14 1 0.001081296 -0.000990724 0.000104628 15 6 -0.000906190 -0.000608735 0.000284870 16 6 0.003802748 -0.007011817 -0.020824327 17 6 -0.003924487 0.006337115 -0.021973596 18 1 0.000302183 0.000275524 -0.001610512 19 1 0.000655332 0.000186196 0.000074389 20 1 0.000365275 0.000387949 -0.000254790 21 1 0.000176107 0.000023525 -0.000141040 22 8 0.000267058 0.000709761 0.000239786 23 8 0.000497182 -0.000068582 0.000088883 ------------------------------------------------------------------- Cartesian Forces: Max 0.021973596 RMS 0.005433145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020393894 RMS 0.002336205 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -4.26D-04 DEPred=-3.55D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 4.6258D+00 9.9151D-01 Trust test= 1.20D+00 RLast= 3.31D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00370 0.01741 0.02070 0.02149 0.02183 Eigenvalues --- 0.02220 0.02236 0.02293 0.02453 0.02472 Eigenvalues --- 0.02984 0.03190 0.03681 0.04051 0.04140 Eigenvalues --- 0.04797 0.04929 0.05567 0.05968 0.06042 Eigenvalues --- 0.06077 0.06272 0.06763 0.07406 0.08548 Eigenvalues --- 0.08860 0.09159 0.12001 0.13946 0.14235 Eigenvalues --- 0.14706 0.15291 0.15661 0.15731 0.15872 Eigenvalues --- 0.16569 0.20319 0.20632 0.21375 0.23918 Eigenvalues --- 0.25489 0.30258 0.31272 0.31907 0.32515 Eigenvalues --- 0.33640 0.33722 0.33730 0.33768 0.34578 Eigenvalues --- 0.34777 0.36500 0.37229 0.37323 0.37583 Eigenvalues --- 0.39814 0.44247 0.44969 0.45611 0.51763 Eigenvalues --- 0.538041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.90078551D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34244 -0.38435 0.04191 Iteration 1 RMS(Cart)= 0.00668995 RMS(Int)= 0.00011216 Iteration 2 RMS(Cart)= 0.00005711 RMS(Int)= 0.00008597 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008597 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58136 -0.00035 0.00166 -0.00258 -0.00091 2.58045 R2 2.71242 -0.00025 0.00053 -0.00144 -0.00088 2.71154 R3 2.05195 -0.00021 0.00002 -0.00090 -0.00087 2.05108 R4 2.06090 -0.00006 0.00033 -0.00054 -0.00021 2.06069 R5 2.84581 -0.00006 -0.00103 0.00020 -0.00085 2.84495 R6 4.21454 0.02025 0.00000 0.00000 0.00000 4.21454 R7 2.58105 -0.00019 0.00119 -0.00131 -0.00010 2.58095 R8 2.06105 -0.00002 0.00032 -0.00050 -0.00018 2.06087 R9 2.84589 -0.00003 -0.00103 0.00027 -0.00078 2.84511 R10 4.20951 0.02039 0.00000 0.00000 0.00000 4.20952 R11 2.05194 -0.00022 -0.00004 -0.00083 -0.00088 2.05106 R12 2.10165 -0.00049 0.00097 -0.00161 -0.00064 2.10101 R13 2.09195 0.00218 0.00014 0.00140 0.00158 2.09353 R14 2.91158 0.00048 0.00082 -0.00024 0.00049 2.91207 R15 4.06916 0.00071 0.02825 0.02305 0.05144 4.12061 R16 4.43881 0.00241 0.02668 0.01186 0.03865 4.47746 R17 2.10204 -0.00056 0.00103 -0.00173 -0.00070 2.10133 R18 2.09153 0.00271 0.00081 0.00104 0.00185 2.09337 R19 4.02746 0.00080 0.02982 0.02432 0.05425 4.08171 R20 4.45261 0.00259 0.02675 0.01129 0.03825 4.49086 R21 2.07963 -0.00186 0.00029 -0.00391 -0.00385 2.07578 R22 2.07143 0.00018 0.00129 0.00009 0.00139 2.07282 R23 2.75046 -0.00119 0.00039 -0.00334 -0.00319 2.74727 R24 2.75003 -0.00090 0.00073 -0.00362 -0.00307 2.74695 R25 2.59833 -0.00124 0.00072 -0.00221 -0.00149 2.59684 R26 2.02585 -0.00059 -0.00041 -0.00147 -0.00188 2.02397 R27 2.66726 -0.00052 0.00024 -0.00108 -0.00085 2.66642 R28 2.02561 -0.00046 -0.00042 -0.00126 -0.00168 2.02393 R29 2.66681 -0.00104 -0.00060 -0.00021 -0.00082 2.66599 A1 2.06627 0.00021 -0.00023 0.00042 0.00017 2.06644 A2 2.12908 -0.00002 0.00011 0.00018 0.00030 2.12938 A3 2.07217 -0.00020 0.00000 -0.00074 -0.00073 2.07143 A4 2.12000 -0.00012 0.00026 -0.00045 -0.00017 2.11983 A5 2.12345 -0.00008 -0.00119 -0.00150 -0.00274 2.12071 A6 1.99657 0.00018 0.00050 0.00159 0.00210 1.99867 A7 2.11907 0.00000 0.00022 0.00037 0.00061 2.11968 A8 2.12378 -0.00031 -0.00155 -0.00161 -0.00321 2.12056 A9 1.99644 0.00028 0.00066 0.00146 0.00214 1.99857 A10 2.06640 0.00012 -0.00037 0.00030 -0.00007 2.06632 A11 2.07229 -0.00016 0.00022 -0.00119 -0.00097 2.07131 A12 2.12891 0.00003 0.00012 0.00043 0.00055 2.12946 A13 1.86955 -0.00079 -0.00110 0.00267 0.00156 1.87111 A14 1.92651 0.00138 0.00551 -0.00101 0.00461 1.93112 A15 1.97766 0.00015 0.00054 -0.00048 0.00007 1.97773 A16 1.85347 -0.00062 -0.00430 -0.00415 -0.00843 1.84504 A17 1.90962 0.00062 -0.00091 0.00010 -0.00081 1.90881 A18 1.92210 -0.00079 -0.00015 0.00261 0.00228 1.92439 A19 2.14369 0.00156 -0.00173 -0.00233 -0.00450 2.13919 A20 1.91882 0.00230 -0.01359 -0.00177 -0.01534 1.90347 A21 0.95790 -0.00100 -0.00565 -0.00608 -0.01165 0.94625 A22 1.97888 -0.00023 -0.00034 -0.00013 -0.00045 1.97843 A23 1.86874 -0.00067 -0.00146 0.00334 0.00184 1.87058 A24 1.92667 0.00175 0.00699 -0.00218 0.00498 1.93165 A25 1.90996 0.00062 -0.00123 0.00007 -0.00115 1.90882 A26 1.92127 -0.00082 0.00004 0.00284 0.00264 1.92391 A27 1.85330 -0.00067 -0.00437 -0.00421 -0.00856 1.84474 A28 2.15932 0.00133 -0.00288 -0.00283 -0.00610 2.15322 A29 1.91424 0.00247 -0.01176 -0.00043 -0.01225 1.90199 A30 0.95970 -0.00104 -0.00614 -0.00600 -0.01209 0.94761 A31 2.03770 -0.00053 -0.00499 0.00100 -0.00399 2.03371 A32 1.88890 0.00019 0.00185 -0.00098 0.00078 1.88968 A33 1.89037 -0.00002 0.00238 -0.00115 0.00124 1.89161 A34 1.89160 -0.00008 0.00020 0.00013 0.00037 1.89197 A35 1.89096 0.00019 0.00066 0.00001 0.00068 1.89164 A36 1.85631 0.00033 0.00032 0.00102 0.00138 1.85770 A37 2.34847 0.00041 -0.00111 0.00240 0.00134 2.34981 A38 1.91574 0.00004 0.00013 -0.00032 -0.00024 1.91550 A39 1.95059 -0.00041 0.00113 -0.00327 -0.00212 1.94847 A40 2.34824 0.00038 -0.00085 0.00251 0.00171 2.34995 A41 1.91621 0.00021 0.00021 -0.00017 -0.00002 1.91620 A42 1.94984 -0.00043 0.00142 -0.00247 -0.00103 1.94881 A43 1.13421 -0.00053 -0.00901 -0.00414 -0.01310 1.12110 A44 1.84392 0.00113 -0.00004 0.00124 0.00115 1.84507 A45 1.85458 0.00097 -0.00064 0.00043 -0.00024 1.85435 A46 1.48269 -0.00021 0.00162 0.00520 0.00675 1.48944 A47 1.59567 0.00122 0.00261 -0.00273 -0.00009 1.59559 A48 1.86514 -0.00013 0.00029 -0.00032 -0.00005 1.86509 A49 1.49628 -0.00011 0.00137 0.00517 0.00650 1.50278 A50 1.59615 0.00132 0.00364 -0.00339 0.00023 1.59639 A51 1.86559 -0.00034 -0.00022 0.00009 -0.00013 1.86546 D1 -2.94070 0.00018 0.00200 0.00184 0.00385 -2.93685 D2 0.52980 0.00020 0.00352 0.00290 0.00644 0.53624 D3 0.00910 0.00007 0.00125 0.00091 0.00217 0.01127 D4 -2.80358 0.00009 0.00278 0.00197 0.00475 -2.79883 D5 -0.00063 0.00000 -0.00043 0.00089 0.00047 -0.00016 D6 2.95598 -0.00005 -0.00061 -0.00174 -0.00235 2.95363 D7 -2.95680 0.00009 0.00028 0.00170 0.00198 -2.95481 D8 -0.00019 0.00004 0.00010 -0.00094 -0.00083 -0.00103 D9 -0.50429 -0.00005 -0.00267 -0.00366 -0.00634 -0.51063 D10 1.60395 0.00012 -0.00543 -0.00136 -0.00679 1.59716 D11 -2.66920 -0.00015 -0.00781 -0.00562 -0.01335 -2.68256 D12 2.94463 0.00002 -0.00123 -0.00235 -0.00360 2.94103 D13 -1.23031 0.00019 -0.00399 -0.00005 -0.00405 -1.23436 D14 0.77972 -0.00008 -0.00637 -0.00431 -0.01061 0.76911 D15 2.94307 -0.00005 -0.00078 -0.00471 -0.00550 2.93758 D16 -0.00721 0.00002 -0.00060 -0.00181 -0.00241 -0.00962 D17 -0.53017 -0.00012 -0.00315 -0.00365 -0.00680 -0.53697 D18 2.80273 -0.00005 -0.00297 -0.00074 -0.00371 2.79902 D19 -1.60062 -0.00019 0.00541 0.00052 0.00595 -1.59467 D20 2.67197 0.00027 0.00827 0.00447 0.01269 2.68466 D21 0.50700 0.00013 0.00387 0.00217 0.00605 0.51305 D22 1.23092 -0.00029 0.00315 0.00137 0.00454 1.23546 D23 -0.77967 0.00017 0.00601 0.00532 0.01129 -0.76839 D24 -2.94464 0.00003 0.00161 0.00302 0.00464 -2.94000 D25 -1.80849 -0.00147 0.01451 0.00488 0.01933 -1.78916 D26 -0.75457 -0.00135 0.00042 -0.00343 -0.00291 -0.75749 D27 2.45400 -0.00089 0.01538 0.00454 0.01986 2.47386 D28 -2.77526 -0.00077 0.00129 -0.00377 -0.00238 -2.77765 D29 0.38815 -0.00085 0.01904 0.00542 0.02444 0.41259 D30 1.44207 -0.00073 0.00495 -0.00289 0.00220 1.44426 D31 -0.00173 -0.00010 -0.00088 0.00108 0.00020 -0.00153 D32 -2.08654 0.00047 0.00206 -0.00312 -0.00104 -2.08758 D33 2.16612 0.00140 0.00807 0.00030 0.00847 2.17459 D34 2.08307 -0.00057 -0.00254 0.00422 0.00166 2.08474 D35 -0.00173 0.00000 0.00040 0.00002 0.00042 -0.00131 D36 -2.03226 0.00092 0.00641 0.00344 0.00993 -2.02233 D37 -2.16910 -0.00142 -0.00838 0.00076 -0.00769 -2.17680 D38 2.02927 -0.00085 -0.00544 -0.00344 -0.00893 2.02034 D39 -0.00125 0.00008 0.00057 -0.00002 0.00058 -0.00068 D40 -0.43663 0.00086 -0.02074 -0.00502 -0.02561 -0.46224 D41 1.32549 0.00137 -0.02320 -0.00587 -0.02891 1.29657 D42 -2.04995 -0.00061 0.00003 -0.00043 -0.00039 -2.05034 D43 -0.28783 -0.00010 -0.00242 -0.00128 -0.00370 -0.29153 D44 -1.82856 -0.00058 -0.00379 0.00274 -0.00122 -1.82978 D45 0.03599 -0.00101 -0.00428 0.00309 -0.00133 0.03466 D46 0.20880 -0.00011 0.00169 0.00064 0.00232 0.21112 D47 2.07335 -0.00055 0.00121 0.00099 0.00221 2.07556 D48 1.80316 0.00118 -0.01543 -0.00489 -0.02016 1.78300 D49 0.74896 0.00098 -0.00119 0.00266 0.00137 0.75033 D50 -0.39458 0.00081 -0.01999 -0.00521 -0.02512 -0.41970 D51 -1.44878 0.00062 -0.00575 0.00235 -0.00359 -1.45237 D52 -2.46030 0.00089 -0.01601 -0.00438 -0.02025 -2.48056 D53 2.76868 0.00070 -0.00178 0.00317 0.00127 2.76996 D54 0.44061 -0.00091 0.02108 0.00489 0.02574 0.46635 D55 -1.30505 -0.00166 0.02281 0.00456 0.02713 -1.27792 D56 2.03814 0.00093 0.00281 0.00233 0.00512 2.04326 D57 0.29248 0.00018 0.00454 0.00201 0.00651 0.29899 D58 1.84763 0.00013 -0.00011 -0.00456 -0.00454 1.84309 D59 -0.01649 0.00036 -0.00018 -0.00446 -0.00450 -0.02099 D60 -0.21168 0.00003 -0.00325 -0.00116 -0.00438 -0.21606 D61 -2.07580 0.00026 -0.00331 -0.00107 -0.00434 -2.08014 D62 2.54476 0.00007 0.00389 0.00137 0.00525 2.55001 D63 -2.55281 -0.00009 -0.00577 -0.00269 -0.00842 -2.56123 D64 -1.59985 -0.00026 0.00209 0.00147 0.00353 -1.59632 D65 -0.41423 -0.00042 -0.00757 -0.00259 -0.01014 -0.42438 D66 0.40584 0.00022 0.00465 0.00157 0.00620 0.41204 D67 1.59146 0.00006 -0.00501 -0.00249 -0.00747 1.58398 D68 0.35849 0.00011 0.00697 0.00330 0.01030 0.36879 D69 1.92860 0.00133 0.01017 0.00204 0.01226 1.94086 D70 2.58382 -0.00048 0.00211 0.00398 0.00609 2.58991 D71 -2.12925 0.00074 0.00531 0.00272 0.00805 -2.12120 D72 -1.66944 -0.00013 0.00315 0.00459 0.00778 -1.66166 D73 -0.09933 0.00110 0.00635 0.00333 0.00974 -0.08959 D74 -0.35700 0.00006 -0.00434 -0.00220 -0.00656 -0.36356 D75 -1.93170 -0.00131 -0.00859 -0.00021 -0.00878 -1.94049 D76 -2.58290 0.00062 -0.00014 -0.00269 -0.00286 -2.58576 D77 2.12558 -0.00076 -0.00439 -0.00070 -0.00508 2.12050 D78 1.66993 0.00044 -0.00087 -0.00338 -0.00434 1.66560 D79 0.09523 -0.00093 -0.00512 -0.00139 -0.00656 0.08867 D80 -0.00543 -0.00007 0.00024 -0.00012 0.00012 -0.00531 D81 2.69899 0.00032 0.00302 -0.00130 0.00175 2.70073 D82 -2.71150 -0.00009 -0.00060 0.00448 0.00385 -2.70766 D83 -0.00709 0.00030 0.00218 0.00330 0.00547 -0.00161 D84 -1.55692 0.00014 -0.00060 -0.00544 -0.00595 -1.56288 D85 -0.05631 0.00042 0.00194 -0.00106 0.00091 -0.05540 D86 1.91428 -0.00006 -0.00070 -0.00332 -0.00396 1.91032 D87 -2.86829 0.00022 0.00185 0.00106 0.00290 -2.86539 D88 1.55375 -0.00074 -0.00288 0.00045 -0.00253 1.55122 D89 0.06749 -0.00089 -0.00536 -0.00415 -0.00955 0.05794 D90 -1.91865 -0.00026 -0.00133 0.00077 -0.00062 -1.91926 D91 2.87827 -0.00041 -0.00381 -0.00383 -0.00764 2.87063 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.036521 0.001800 NO RMS Displacement 0.006691 0.001200 NO Predicted change in Energy=-6.975503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318653 0.905140 0.043966 2 6 0 -1.986515 0.925627 -0.255397 3 6 0 -3.356907 3.291062 -0.262373 4 6 0 -4.038102 2.146621 0.040249 5 1 0 -3.879551 -0.021839 0.108480 6 1 0 -1.433369 0.006789 -0.452612 7 1 0 -3.878612 4.227173 -0.464503 8 1 0 -5.121468 2.120976 0.101090 9 6 0 -1.897034 3.448840 0.070208 10 1 0 -1.837762 3.911332 1.079518 11 1 0 -1.415125 4.169978 -0.619031 12 6 0 -1.124532 2.115452 0.072915 13 1 0 -0.694396 1.940535 1.083301 14 1 0 -0.258613 2.172995 -0.615575 15 6 0 -0.844727 3.147898 -3.045715 16 6 0 -3.003433 2.705883 -2.382451 17 6 0 -2.320906 1.513174 -2.380707 18 1 0 -0.156627 3.540182 -2.284641 19 1 0 -4.035528 2.982149 -2.457163 20 1 0 -2.605703 0.483007 -2.449468 21 1 0 -0.560864 3.309833 -4.092788 22 8 0 -0.998711 1.718815 -2.827712 23 8 0 -2.154217 3.740540 -2.828835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365515 0.000000 3 C 2.405812 2.733734 0.000000 4 C 1.434885 2.405668 1.365779 0.000000 5 H 1.085384 2.147949 3.374315 2.175319 0.000000 6 H 2.146607 1.090471 3.810858 3.406821 2.509871 7 H 3.407051 3.811031 1.090567 2.146836 4.287471 8 H 2.175238 3.373999 2.148228 1.085376 2.476705 9 C 2.914120 2.545707 1.505567 2.506160 3.997180 10 H 3.507505 3.273920 2.119718 3.005957 4.536700 11 H 3.836945 3.314291 2.161067 3.377666 4.916705 12 C 2.505965 1.505485 2.545186 2.913919 3.487034 13 H 3.006491 2.119368 3.274710 3.508675 3.866057 14 H 3.377321 2.161319 3.312741 3.836057 4.295665 15 C 4.549330 3.745403 3.752137 4.552293 5.404288 16 C 3.038016 2.954284 2.227580 2.693101 3.796418 17 C 2.691513 2.230240 2.953222 3.034970 3.313863 18 H 4.729088 3.781828 3.793866 4.734234 5.681125 19 H 3.329192 3.643557 2.317986 2.633473 3.953580 20 H 2.627491 2.322338 3.637701 3.319348 2.901836 21 H 5.522742 4.737350 4.742393 5.525056 6.305899 22 O 3.780310 2.867353 3.822828 4.200729 4.466581 23 O 4.200999 3.817649 2.869708 3.784342 5.075440 6 7 8 9 10 6 H 0.000000 7 H 4.877601 0.000000 8 H 4.287009 2.510110 0.000000 9 C 3.512269 2.195079 3.487284 0.000000 10 H 4.213835 2.578531 3.865930 1.111809 0.000000 11 H 4.166553 2.468991 4.295807 1.107848 1.769347 12 C 2.194998 3.511857 3.997039 1.541003 2.178791 13 H 2.577689 4.214694 4.538311 2.178917 2.278452 14 H 2.469626 4.164957 4.915656 2.186893 2.896354 15 C 4.115488 4.126978 5.408092 3.302558 4.311206 16 C 3.670761 2.599767 3.316047 2.791351 3.846703 17 C 2.602781 3.669343 3.791027 3.151738 4.237658 18 H 4.179864 4.199766 5.688190 2.929620 3.779092 19 H 4.431955 2.354867 2.909560 3.343435 4.266341 20 H 2.364019 4.424835 3.939208 3.955647 4.979647 21 H 4.992218 5.001342 6.308812 4.374381 5.361438 22 O 2.959909 4.491153 5.073140 3.492551 4.558244 23 O 4.484078 2.966550 4.473481 2.925010 3.924862 11 12 13 14 15 11 H 0.000000 12 C 2.187306 0.000000 13 H 2.896170 1.111977 0.000000 14 H 2.307699 1.107766 1.769215 0.000000 15 C 2.694215 3.296982 4.304543 2.683197 0.000000 16 C 2.788538 3.147650 4.234247 3.307545 2.301153 17 C 3.313992 2.795409 3.850652 2.793583 2.300796 18 H 2.180531 2.919721 3.767107 2.159950 1.098455 19 H 3.414114 3.953018 4.978253 4.279166 3.248858 20 H 4.285059 3.349800 4.272931 3.424625 3.249337 21 H 3.679211 4.370051 5.355810 3.670799 1.096888 22 O 3.325638 2.930323 3.929095 2.376463 1.453793 23 O 2.369369 3.481569 4.547077 3.308933 1.453625 16 17 18 19 20 16 C 0.000000 17 C 1.374191 0.000000 18 H 2.968152 2.966833 0.000000 19 H 1.071039 2.259128 3.922632 0.000000 20 H 2.259172 1.071019 3.920646 2.879265 0.000000 21 H 3.042392 3.042524 1.867047 3.854340 3.856529 22 O 2.278480 1.410781 2.078800 3.309921 2.062212 23 O 1.411007 2.278105 2.080062 2.062190 3.310481 21 22 23 21 H 0.000000 22 O 2.079294 0.000000 23 O 2.078908 2.328641 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015744 0.726670 -0.692690 2 6 0 1.133007 1.367268 0.128918 3 6 0 1.140002 -1.366373 0.107422 4 6 0 2.019467 -0.708165 -0.704154 5 1 0 2.580348 1.255206 -1.454221 6 1 0 0.952211 2.439337 0.044597 7 1 0 0.965256 -2.438098 0.006394 8 1 0 2.586018 -1.221408 -1.474636 9 6 0 0.692713 -0.781678 1.420737 10 1 0 1.391313 -1.153938 2.201441 11 1 0 -0.305875 -1.170622 1.701578 12 6 0 0.687731 0.759274 1.432205 13 1 0 1.383024 1.124428 2.219429 14 1 0 -0.313631 1.137005 1.718105 15 6 0 -2.344089 -0.001310 0.383554 16 6 0 -0.654713 -0.683938 -1.021912 17 6 0 -0.655762 0.690248 -1.018218 18 1 0 -2.130905 -0.001793 1.461123 19 1 0 -0.306793 -1.434338 -1.702336 20 1 0 -0.305449 1.444911 -1.692640 21 1 0 -3.401937 -0.002229 0.093518 22 8 0 -1.707464 1.164916 -0.206480 23 8 0 -1.704809 -1.163720 -0.210710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8886886 1.0933761 1.0188519 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1784848085 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003482 -0.001625 -0.001123 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.992394104514E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000274069 -0.000183747 0.000099839 2 6 0.003747839 -0.005981756 0.020995365 3 6 -0.003490868 0.006208174 0.021141332 4 6 -0.000215136 0.000036246 -0.000058007 5 1 -0.000077018 -0.000061255 -0.000012017 6 1 -0.000027976 -0.000024910 0.000025300 7 1 -0.000034116 -0.000046849 0.000070473 8 1 -0.000072408 -0.000011807 0.000014886 9 6 0.000015544 -0.000688742 0.000911159 10 1 0.000169933 0.000099953 -0.000265345 11 1 -0.000762672 0.000552144 -0.000194025 12 6 -0.000465915 0.000379288 0.000979214 13 1 0.000150534 0.000131403 -0.000307597 14 1 0.000111479 -0.000992758 -0.000205349 15 6 0.000097218 -0.000025522 -0.000516727 16 6 0.003338530 -0.006346490 -0.021108084 17 6 -0.003726871 0.005899023 -0.021006165 18 1 0.000821134 0.000579307 -0.000791937 19 1 0.000006672 0.000165612 -0.000026631 20 1 0.000154106 -0.000067335 -0.000040395 21 1 0.000020028 -0.000008312 -0.000071318 22 8 0.000487806 -0.000270787 0.000194303 23 8 0.000026227 0.000659119 0.000171726 ------------------------------------------------------------------- Cartesian Forces: Max 0.021141332 RMS 0.005360968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020070964 RMS 0.002289285 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -8.94D-05 DEPred=-6.98D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.6258D+00 4.0682D-01 Trust test= 1.28D+00 RLast= 1.36D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00352 0.01744 0.02066 0.02151 0.02185 Eigenvalues --- 0.02221 0.02240 0.02297 0.02454 0.02468 Eigenvalues --- 0.02989 0.03141 0.03442 0.03712 0.04159 Eigenvalues --- 0.04838 0.04947 0.05591 0.05668 0.06006 Eigenvalues --- 0.06110 0.06171 0.06777 0.07528 0.08546 Eigenvalues --- 0.09004 0.09297 0.11986 0.13953 0.14157 Eigenvalues --- 0.14670 0.15242 0.15655 0.15722 0.15842 Eigenvalues --- 0.16573 0.20281 0.20716 0.21763 0.23925 Eigenvalues --- 0.25538 0.29962 0.30440 0.31879 0.32639 Eigenvalues --- 0.33665 0.33722 0.33747 0.33825 0.34532 Eigenvalues --- 0.34781 0.36348 0.37232 0.37548 0.38280 Eigenvalues --- 0.39939 0.44125 0.45003 0.45600 0.52153 Eigenvalues --- 0.540751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.96818787D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25605 -0.13671 -0.17618 0.05684 Iteration 1 RMS(Cart)= 0.00354275 RMS(Int)= 0.00003031 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00002620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002620 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58045 0.00051 0.00037 0.00084 0.00121 2.58166 R2 2.71154 0.00033 0.00009 0.00032 0.00040 2.71194 R3 2.05108 0.00009 -0.00016 0.00020 0.00004 2.05112 R4 2.06069 0.00000 0.00001 0.00001 0.00003 2.06072 R5 2.84495 -0.00001 -0.00007 -0.00006 -0.00013 2.84482 R6 4.21454 0.01993 0.00000 0.00000 0.00000 4.21454 R7 2.58095 0.00028 0.00035 0.00048 0.00083 2.58178 R8 2.06087 -0.00004 0.00001 -0.00011 -0.00010 2.06077 R9 2.84511 -0.00008 -0.00006 -0.00028 -0.00034 2.84477 R10 4.20952 0.02007 0.00000 0.00000 0.00000 4.20952 R11 2.05106 0.00007 -0.00021 0.00018 -0.00003 2.05104 R12 2.10101 -0.00019 -0.00006 -0.00072 -0.00078 2.10023 R13 2.09353 0.00194 0.00055 0.00172 0.00228 2.09581 R14 2.91207 0.00044 0.00051 -0.00031 0.00018 2.91226 R15 4.12061 0.00064 0.01768 0.01475 0.03247 4.15307 R16 4.47746 0.00261 0.01320 0.00124 0.01441 4.49187 R17 2.10133 -0.00024 -0.00008 -0.00088 -0.00096 2.10038 R18 2.09337 0.00198 0.00105 0.00156 0.00259 2.09596 R19 4.08171 0.00069 0.01892 0.01568 0.03461 4.11633 R20 4.49086 0.00260 0.01346 0.00022 0.01372 4.50459 R21 2.07578 -0.00146 -0.00107 0.00099 -0.00009 2.07569 R22 2.07282 0.00007 0.00086 -0.00009 0.00077 2.07358 R23 2.74727 -0.00025 -0.00033 0.00065 0.00027 2.74754 R24 2.74695 -0.00020 -0.00012 0.00066 0.00053 2.74749 R25 2.59684 -0.00029 -0.00020 -0.00016 -0.00036 2.59649 R26 2.02397 0.00004 -0.00068 0.00011 -0.00057 2.02340 R27 2.66642 -0.00018 0.00021 0.00101 0.00123 2.66765 R28 2.02393 0.00003 -0.00061 0.00005 -0.00057 2.02337 R29 2.66599 -0.00028 -0.00024 0.00101 0.00076 2.66675 A1 2.06644 -0.00001 0.00007 -0.00012 -0.00005 2.06638 A2 2.12938 0.00003 0.00013 0.00030 0.00042 2.12981 A3 2.07143 -0.00003 -0.00028 -0.00023 -0.00050 2.07093 A4 2.11983 0.00001 -0.00003 -0.00013 -0.00016 2.11967 A5 2.12071 -0.00008 -0.00091 0.00024 -0.00067 2.12004 A6 1.99867 0.00008 0.00070 0.00000 0.00071 1.99938 A7 2.11968 -0.00003 0.00018 -0.00032 -0.00015 2.11953 A8 2.12056 -0.00004 -0.00124 0.00039 -0.00085 2.11971 A9 1.99857 0.00007 0.00078 -0.00004 0.00075 1.99933 A10 2.06632 0.00003 -0.00008 0.00006 -0.00002 2.06630 A11 2.07131 -0.00002 -0.00023 -0.00010 -0.00032 2.07099 A12 2.12946 0.00000 0.00021 0.00023 0.00044 2.12990 A13 1.87111 -0.00090 0.00052 0.00139 0.00193 1.87305 A14 1.93112 0.00143 0.00157 -0.00200 -0.00047 1.93065 A15 1.97773 0.00011 0.00031 0.00029 0.00060 1.97833 A16 1.84504 -0.00043 -0.00304 -0.00234 -0.00540 1.83964 A17 1.90881 0.00055 -0.00015 0.00008 -0.00008 1.90873 A18 1.92439 -0.00080 0.00048 0.00236 0.00294 1.92732 A19 2.13919 0.00159 -0.00155 -0.00072 -0.00216 2.13703 A20 1.90347 0.00245 -0.00604 0.00094 -0.00512 1.89835 A21 0.94625 -0.00074 -0.00362 -0.00143 -0.00504 0.94121 A22 1.97843 0.00003 -0.00034 0.00019 -0.00014 1.97829 A23 1.87058 -0.00086 0.00049 0.00157 0.00205 1.87263 A24 1.93165 0.00149 0.00250 -0.00200 0.00049 1.93215 A25 1.90882 0.00055 -0.00044 0.00010 -0.00035 1.90846 A26 1.92391 -0.00080 0.00074 0.00207 0.00284 1.92675 A27 1.84474 -0.00044 -0.00323 -0.00209 -0.00534 1.83940 A28 2.15322 0.00156 -0.00252 -0.00071 -0.00307 2.15015 A29 1.90199 0.00246 -0.00420 0.00046 -0.00381 1.89818 A30 0.94761 -0.00076 -0.00396 -0.00115 -0.00513 0.94248 A31 2.03371 -0.00045 -0.00193 0.00034 -0.00159 2.03212 A32 1.88968 0.00006 0.00021 0.00021 0.00039 1.89007 A33 1.89161 0.00003 0.00052 -0.00034 0.00023 1.89184 A34 1.89197 0.00007 0.00027 0.00011 0.00038 1.89235 A35 1.89164 0.00009 0.00068 0.00009 0.00076 1.89240 A36 1.85770 0.00026 0.00042 -0.00050 -0.00007 1.85763 A37 2.34981 0.00031 0.00030 0.00109 0.00139 2.35121 A38 1.91550 0.00009 0.00004 -0.00004 -0.00001 1.91548 A39 1.94847 -0.00026 -0.00069 -0.00103 -0.00171 1.94675 A40 2.34995 0.00031 0.00055 0.00092 0.00147 2.35142 A41 1.91620 0.00012 0.00018 -0.00007 0.00010 1.91629 A42 1.94881 -0.00028 -0.00015 -0.00138 -0.00152 1.94729 A43 1.12110 -0.00059 -0.00456 -0.00191 -0.00640 1.11470 A44 1.84507 0.00100 0.00032 -0.00299 -0.00268 1.84239 A45 1.85435 0.00098 -0.00033 -0.00338 -0.00371 1.85064 A46 1.48944 -0.00032 0.00205 0.00377 0.00583 1.49527 A47 1.59559 0.00127 0.00002 -0.00139 -0.00135 1.59424 A48 1.86509 -0.00016 0.00000 0.00044 0.00042 1.86551 A49 1.50278 -0.00034 0.00207 0.00332 0.00542 1.50821 A50 1.59639 0.00129 0.00062 -0.00150 -0.00090 1.59549 A51 1.86546 -0.00020 -0.00029 0.00046 0.00017 1.86563 D1 -2.93685 0.00000 0.00159 -0.00036 0.00122 -2.93562 D2 0.53624 -0.00004 0.00232 -0.00080 0.00152 0.53775 D3 0.01127 0.00000 0.00108 -0.00069 0.00038 0.01166 D4 -2.79883 -0.00004 0.00181 -0.00113 0.00068 -2.79815 D5 -0.00016 -0.00002 -0.00006 -0.00056 -0.00061 -0.00077 D6 2.95363 0.00002 -0.00061 0.00057 -0.00004 2.95359 D7 -2.95481 -0.00002 0.00040 -0.00030 0.00009 -2.95472 D8 -0.00103 0.00002 -0.00016 0.00082 0.00067 -0.00036 D9 -0.51063 0.00005 -0.00191 0.00102 -0.00088 -0.51151 D10 1.59716 0.00016 -0.00232 0.00233 0.00001 1.59717 D11 -2.68256 -0.00007 -0.00462 -0.00031 -0.00492 -2.68748 D12 2.94103 0.00002 -0.00112 0.00064 -0.00047 2.94057 D13 -1.23436 0.00014 -0.00153 0.00195 0.00042 -1.23394 D14 0.76911 -0.00010 -0.00383 -0.00068 -0.00452 0.76459 D15 2.93758 0.00004 -0.00140 0.00146 0.00007 2.93765 D16 -0.00962 0.00000 -0.00078 0.00033 -0.00044 -0.01006 D17 -0.53697 0.00006 -0.00226 0.00154 -0.00070 -0.53768 D18 2.79902 0.00002 -0.00164 0.00042 -0.00121 2.79780 D19 -1.59467 -0.00016 0.00204 -0.00230 -0.00024 -1.59492 D20 2.68466 0.00011 0.00456 0.00073 0.00532 2.68999 D21 0.51305 -0.00002 0.00242 -0.00106 0.00135 0.51440 D22 1.23546 -0.00017 0.00116 -0.00227 -0.00110 1.23436 D23 -0.76839 0.00011 0.00368 0.00075 0.00446 -0.76392 D24 -2.94000 -0.00002 0.00154 -0.00104 0.00049 -2.93951 D25 -1.78916 -0.00159 0.00650 -0.00141 0.00510 -1.78406 D26 -0.75749 -0.00112 -0.00109 -0.00262 -0.00366 -0.76114 D27 2.47386 -0.00100 0.00681 -0.00077 0.00604 2.47991 D28 -2.77765 -0.00053 -0.00078 -0.00198 -0.00272 -2.78037 D29 0.41259 -0.00100 0.00846 -0.00076 0.00770 0.42029 D30 1.44426 -0.00053 0.00087 -0.00196 -0.00106 1.44320 D31 -0.00153 0.00000 -0.00037 -0.00012 -0.00050 -0.00203 D32 -2.08758 0.00069 -0.00048 -0.00230 -0.00277 -2.09035 D33 2.17459 0.00136 0.00326 -0.00100 0.00227 2.17686 D34 2.08474 -0.00069 0.00040 0.00189 0.00229 2.08702 D35 -0.00131 0.00000 0.00030 -0.00028 0.00002 -0.00130 D36 -2.02233 0.00067 0.00404 0.00101 0.00506 -2.01727 D37 -2.17680 -0.00134 -0.00307 0.00046 -0.00262 -2.17941 D38 2.02034 -0.00065 -0.00317 -0.00172 -0.00489 2.01545 D39 -0.00068 0.00001 0.00056 -0.00043 0.00015 -0.00052 D40 -0.46224 0.00108 -0.00902 0.00189 -0.00716 -0.46939 D41 1.29657 0.00163 -0.01039 -0.00098 -0.01140 1.28517 D42 -2.05034 -0.00072 0.00060 0.00098 0.00156 -2.04878 D43 -0.29153 -0.00017 -0.00078 -0.00189 -0.00269 -0.29421 D44 -1.82978 -0.00046 -0.00159 0.00304 0.00143 -1.82835 D45 0.03466 -0.00074 -0.00191 0.00361 0.00169 0.03635 D46 0.21112 -0.00007 0.00041 0.00153 0.00195 0.21307 D47 2.07556 -0.00036 0.00009 0.00211 0.00221 2.07777 D48 1.78300 0.00153 -0.00724 0.00190 -0.00529 1.77772 D49 0.75033 0.00105 0.00001 0.00303 0.00300 0.75332 D50 -0.41970 0.00100 -0.00919 0.00160 -0.00757 -0.42727 D51 -1.45237 0.00052 -0.00195 0.00272 0.00071 -1.45166 D52 -2.48056 0.00101 -0.00722 0.00160 -0.00558 -2.48613 D53 2.76996 0.00053 0.00003 0.00272 0.00270 2.77266 D54 0.46635 -0.00107 0.00923 -0.00219 0.00702 0.47337 D55 -1.27792 -0.00165 0.00969 0.00010 0.00975 -1.26817 D56 2.04326 0.00074 0.00234 -0.00180 0.00056 2.04382 D57 0.29899 0.00016 0.00281 0.00050 0.00329 0.30228 D58 1.84309 0.00044 -0.00208 -0.00173 -0.00383 1.83926 D59 -0.02099 0.00070 -0.00209 -0.00228 -0.00436 -0.02535 D60 -0.21606 0.00008 -0.00190 -0.00056 -0.00244 -0.21851 D61 -2.08014 0.00033 -0.00191 -0.00111 -0.00298 -2.08312 D62 2.55001 0.00013 0.00140 0.00236 0.00373 2.55373 D63 -2.56123 -0.00012 -0.00342 -0.00086 -0.00423 -2.56546 D64 -1.59632 -0.00005 0.00053 0.00292 0.00342 -1.59290 D65 -0.42438 -0.00030 -0.00428 -0.00030 -0.00453 -0.42891 D66 0.41204 0.00030 0.00145 0.00227 0.00367 0.41570 D67 1.58398 0.00005 -0.00336 -0.00095 -0.00429 1.57969 D68 0.36879 0.00000 0.00425 0.00199 0.00623 0.37502 D69 1.94086 0.00125 0.00489 0.00164 0.00656 1.94742 D70 2.58991 -0.00047 0.00215 0.00263 0.00477 2.59468 D71 -2.12120 0.00077 0.00280 0.00228 0.00509 -2.11611 D72 -1.66166 -0.00020 0.00330 0.00253 0.00581 -1.65586 D73 -0.08959 0.00105 0.00394 0.00219 0.00613 -0.08346 D74 -0.36356 0.00000 -0.00168 -0.00347 -0.00513 -0.36869 D75 -1.94049 -0.00126 -0.00298 -0.00287 -0.00582 -1.94631 D76 -2.58576 0.00047 -0.00007 -0.00373 -0.00381 -2.58956 D77 2.12050 -0.00079 -0.00137 -0.00313 -0.00450 2.11601 D78 1.66560 0.00022 -0.00094 -0.00365 -0.00459 1.66101 D79 0.08867 -0.00105 -0.00224 -0.00305 -0.00529 0.08339 D80 -0.00531 0.00000 0.00000 0.00027 0.00027 -0.00504 D81 2.70073 0.00036 0.00171 -0.00176 -0.00006 2.70068 D82 -2.70766 -0.00036 0.00125 0.00054 0.00180 -2.70586 D83 -0.00161 0.00000 0.00296 -0.00149 0.00147 -0.00014 D84 -1.56288 0.00063 -0.00272 -0.00019 -0.00294 -1.56581 D85 -0.05540 0.00067 -0.00036 0.00282 0.00246 -0.05294 D86 1.91032 0.00023 -0.00200 -0.00051 -0.00252 1.90779 D87 -2.86539 0.00026 0.00036 0.00251 0.00287 -2.86252 D88 1.55122 -0.00063 -0.00216 0.00305 0.00090 1.55213 D89 0.05794 -0.00067 -0.00431 -0.00047 -0.00478 0.05316 D90 -1.91926 -0.00022 -0.00070 0.00206 0.00137 -1.91789 D91 2.87063 -0.00027 -0.00285 -0.00146 -0.00431 2.86632 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.022715 0.001800 NO RMS Displacement 0.003541 0.001200 NO Predicted change in Energy=-2.744206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.320433 0.905347 0.043683 2 6 0 -1.987466 0.925417 -0.254944 3 6 0 -3.357226 3.291956 -0.261750 4 6 0 -4.039485 2.147304 0.039654 5 1 0 -3.882260 -0.021172 0.107047 6 1 0 -1.434900 0.006398 -0.453014 7 1 0 -3.878409 4.228271 -0.463997 8 1 0 -5.122881 2.121736 0.099751 9 6 0 -1.898069 3.448116 0.073917 10 1 0 -1.838327 3.910270 1.082898 11 1 0 -1.415136 4.173937 -0.611620 12 6 0 -1.125715 2.114530 0.076224 13 1 0 -0.695595 1.939871 1.086104 14 1 0 -0.255194 2.170856 -0.608761 15 6 0 -0.845273 3.148437 -3.051950 16 6 0 -3.002012 2.704107 -2.380799 17 6 0 -2.318374 1.512250 -2.380996 18 1 0 -0.152730 3.543932 -2.296661 19 1 0 -4.033773 2.980780 -2.454267 20 1 0 -2.600573 0.481752 -2.450844 21 1 0 -0.566798 3.308120 -4.101238 22 8 0 -0.996351 1.719670 -2.828954 23 8 0 -2.154373 3.740277 -2.828726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366156 0.000000 3 C 2.406355 2.734373 0.000000 4 C 1.435099 2.406361 1.366218 0.000000 5 H 1.085404 2.148793 3.374684 2.175212 0.000000 6 H 2.147103 1.090485 3.811405 3.407354 2.510776 7 H 3.407477 3.811589 1.090514 2.147099 4.287642 8 H 2.175216 3.374584 2.148869 1.085363 2.476136 9 C 2.913710 2.545614 1.505389 2.505783 3.996758 10 H 3.508015 3.274356 2.120718 3.006909 4.537200 11 H 3.839695 3.317779 2.161484 3.379143 4.919565 12 C 2.505986 1.505415 2.545623 2.914183 3.487221 13 H 3.007765 2.120485 3.275534 3.509941 3.867696 14 H 3.379776 2.162653 3.316607 3.839512 4.298019 15 C 4.554208 3.750955 3.757089 4.556673 5.408231 16 C 3.035629 2.951660 2.227580 2.691648 3.793594 17 C 2.692865 2.230240 2.955972 3.037279 3.314736 18 H 4.740642 3.793611 3.804359 4.745082 5.691851 19 H 3.325061 3.639905 2.315530 2.629516 3.949050 20 H 2.630646 2.322653 3.641689 3.323719 2.904902 21 H 5.525956 4.742314 4.746411 5.527570 6.307624 22 O 3.783718 2.870309 3.825749 4.203861 4.469799 23 O 4.200864 3.817807 2.870055 3.784021 5.074727 6 7 8 9 10 6 H 0.000000 7 H 4.878019 0.000000 8 H 4.287355 2.510779 0.000000 9 C 3.512493 2.195391 3.487028 0.000000 10 H 4.214498 2.579912 3.867005 1.111395 0.000000 11 H 4.170603 2.468291 4.297086 1.109054 1.766353 12 C 2.195429 3.512416 3.997242 1.541100 2.178507 13 H 2.579491 4.215435 4.539474 2.178364 2.277788 14 H 2.469988 4.169125 4.919225 2.190087 2.897167 15 C 4.120016 4.130793 5.411586 3.311983 4.320129 16 C 3.667401 2.601015 3.315172 2.792467 3.847881 17 C 2.601006 3.672243 3.793526 3.154495 4.240225 18 H 4.190124 4.208047 5.698055 2.945340 3.794320 19 H 4.427878 2.354049 2.906393 3.342357 4.265615 20 H 2.361373 4.429089 3.944251 3.958187 4.982277 21 H 4.996449 5.004295 6.309810 4.384495 5.371651 22 O 2.961877 4.493591 5.076142 3.496753 4.561824 23 O 4.483693 2.966881 4.472996 2.928547 3.928052 11 12 13 14 15 11 H 0.000000 12 C 2.190445 0.000000 13 H 2.896732 1.111471 0.000000 14 H 2.314694 1.109136 1.766317 0.000000 15 C 2.707694 3.306521 4.313528 2.696855 0.000000 16 C 2.794382 3.147229 4.233560 3.312021 2.302041 17 C 3.321312 2.796982 3.851890 2.798445 2.301589 18 H 2.197712 2.936064 3.782964 2.178266 1.098405 19 H 3.417050 3.951022 4.976058 4.282467 3.248364 20 H 4.291880 3.350707 4.273763 3.427411 3.248632 21 H 3.694151 4.380437 5.366303 3.686171 1.097293 22 O 3.333974 2.934742 3.932763 2.383724 1.453935 23 O 2.376993 3.484240 4.549219 3.316355 1.453907 16 17 18 19 20 16 C 0.000000 17 C 1.374002 0.000000 18 H 2.971665 2.970667 0.000000 19 H 1.070737 2.259324 3.924854 0.000000 20 H 2.259407 1.070720 3.923347 2.880836 0.000000 21 H 3.042204 3.041775 1.866429 3.852218 3.853361 22 O 2.278736 1.411182 2.079174 3.310095 2.061295 23 O 1.411658 2.278478 2.080438 2.061359 3.310570 21 22 23 21 H 0.000000 22 O 2.079998 0.000000 23 O 2.080009 2.328920 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015055 0.728510 -0.694312 2 6 0 1.132748 1.367656 0.129949 3 6 0 1.141630 -1.366584 0.104595 4 6 0 2.019427 -0.706516 -0.708014 5 1 0 2.577957 1.258029 -1.456450 6 1 0 0.950566 2.439589 0.046716 7 1 0 0.967330 -2.438198 0.002200 8 1 0 2.585187 -1.217983 -1.480239 9 6 0 0.698225 -0.783557 1.419764 10 1 0 1.397344 -1.156077 2.199289 11 1 0 -0.298415 -1.177429 1.705377 12 6 0 0.691711 0.757467 1.433572 13 1 0 1.386815 1.121586 2.220728 14 1 0 -0.308637 1.137152 1.725678 15 6 0 -2.348992 -0.004821 0.381850 16 6 0 -0.653788 -0.680506 -1.021406 17 6 0 -0.658400 0.693475 -1.015145 18 1 0 -2.142780 -0.007644 1.460721 19 1 0 -0.304970 -1.429584 -1.702351 20 1 0 -0.311306 1.451206 -1.687313 21 1 0 -3.405803 -0.006830 0.086556 22 8 0 -1.711071 1.164159 -0.201649 23 8 0 -1.703802 -1.164729 -0.211605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8882133 1.0917177 1.0173304 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0510149072 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000945 -0.000476 -0.000401 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996151826553E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.000165165 0.000053824 -0.000140794 2 6 0.003160553 -0.005923380 0.021152078 3 6 -0.003644935 0.005674002 0.021386321 4 6 0.000150312 0.000105855 -0.000055512 5 1 0.000008818 -0.000047107 -0.000020777 6 1 -0.000035946 0.000019029 0.000084823 7 1 0.000001017 -0.000054377 0.000038327 8 1 -0.000048163 0.000028327 -0.000023077 9 6 0.000547890 -0.000173751 0.000280961 10 1 -0.000024096 0.000009600 0.000034169 11 1 -0.000892101 -0.000169125 -0.000169176 12 6 0.000094035 0.000605488 0.000338114 13 1 0.000007212 -0.000024639 0.000015990 14 1 -0.000688196 -0.000816207 -0.000140426 15 6 -0.000025163 -0.000030834 -0.000302472 16 6 0.003688583 -0.005853731 -0.021392090 17 6 -0.003355504 0.006068530 -0.020843623 18 1 0.000708895 0.000508285 -0.000744900 19 1 -0.000180816 0.000104334 -0.000073930 20 1 0.000030946 -0.000195523 0.000034457 21 1 -0.000135092 -0.000062913 0.000095082 22 8 0.000327750 -0.000085414 0.000216722 23 8 0.000138835 0.000259725 0.000229733 ------------------------------------------------------------------- Cartesian Forces: Max 0.021392090 RMS 0.005367952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019986341 RMS 0.002279215 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.76D-05 DEPred=-2.74D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 4.6258D+00 1.9870D-01 Trust test= 1.37D+00 RLast= 6.62D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00316 0.01739 0.01871 0.02099 0.02162 Eigenvalues --- 0.02186 0.02222 0.02242 0.02298 0.02458 Eigenvalues --- 0.02493 0.03004 0.03216 0.03689 0.04163 Eigenvalues --- 0.04698 0.04921 0.05539 0.05703 0.06049 Eigenvalues --- 0.06121 0.06294 0.06784 0.07688 0.08565 Eigenvalues --- 0.08915 0.09672 0.11903 0.13959 0.14155 Eigenvalues --- 0.14853 0.15228 0.15663 0.15742 0.16179 Eigenvalues --- 0.16624 0.20287 0.20696 0.21866 0.23908 Eigenvalues --- 0.25735 0.30340 0.31166 0.31992 0.32927 Eigenvalues --- 0.33709 0.33723 0.33801 0.33836 0.34729 Eigenvalues --- 0.35732 0.36624 0.37239 0.37691 0.38866 Eigenvalues --- 0.40408 0.44011 0.45067 0.45724 0.54139 Eigenvalues --- 0.544691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.56645162D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35397 -1.33477 -0.24762 0.29671 -0.06829 Iteration 1 RMS(Cart)= 0.00480503 RMS(Int)= 0.00003576 Iteration 2 RMS(Cart)= 0.00002097 RMS(Int)= 0.00002867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002867 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58166 -0.00018 0.00049 -0.00072 -0.00022 2.58144 R2 2.71194 0.00006 0.00005 -0.00031 -0.00025 2.71169 R3 2.05112 0.00003 -0.00003 0.00004 0.00001 2.05113 R4 2.06072 -0.00005 -0.00014 -0.00008 -0.00022 2.06050 R5 2.84482 -0.00020 0.00001 -0.00027 -0.00026 2.84457 R6 4.21454 0.01988 0.00000 0.00000 0.00000 4.21455 R7 2.58178 -0.00015 0.00037 -0.00064 -0.00028 2.58150 R8 2.06077 -0.00005 -0.00029 0.00005 -0.00025 2.06053 R9 2.84477 -0.00022 -0.00026 -0.00013 -0.00039 2.84438 R10 4.20952 0.01999 0.00000 0.00000 0.00000 4.20951 R11 2.05104 0.00005 -0.00005 0.00007 0.00002 2.05105 R12 2.10023 0.00003 -0.00149 0.00057 -0.00093 2.09930 R13 2.09581 0.00147 0.00293 -0.00069 0.00219 2.09800 R14 2.91226 0.00018 -0.00038 -0.00097 -0.00141 2.91084 R15 4.15307 0.00043 0.03120 0.01337 0.04457 4.19765 R16 4.49187 0.00260 0.00818 -0.00107 0.00712 4.49899 R17 2.10038 0.00002 -0.00175 0.00057 -0.00118 2.09920 R18 2.09596 0.00124 0.00271 -0.00050 0.00221 2.09817 R19 4.11633 0.00047 0.03314 0.01442 0.04759 4.16391 R20 4.50459 0.00249 0.00687 -0.00152 0.00526 4.50984 R21 2.07569 -0.00159 -0.00022 0.00028 0.00012 2.07581 R22 2.07358 -0.00013 0.00015 -0.00016 -0.00001 2.07357 R23 2.74754 -0.00043 -0.00029 0.00052 0.00028 2.74782 R24 2.74749 -0.00050 -0.00022 0.00058 0.00036 2.74784 R25 2.59649 -0.00032 -0.00093 0.00049 -0.00043 2.59606 R26 2.02340 0.00021 -0.00049 0.00056 0.00007 2.02347 R27 2.66765 -0.00069 0.00116 -0.00026 0.00091 2.66856 R28 2.02337 0.00018 -0.00048 0.00058 0.00010 2.02346 R29 2.66675 -0.00048 0.00124 -0.00040 0.00085 2.66760 A1 2.06638 0.00004 -0.00002 -0.00009 -0.00011 2.06627 A2 2.12981 -0.00006 0.00050 -0.00032 0.00017 2.12998 A3 2.07093 0.00003 -0.00061 0.00056 -0.00006 2.07088 A4 2.11967 0.00000 -0.00031 -0.00055 -0.00086 2.11881 A5 2.12004 -0.00005 -0.00036 0.00074 0.00037 2.12041 A6 1.99938 0.00005 0.00068 -0.00029 0.00038 1.99977 A7 2.11953 -0.00002 -0.00029 -0.00056 -0.00084 2.11869 A8 2.11971 0.00002 -0.00030 0.00055 0.00025 2.11996 A9 1.99933 0.00002 0.00061 -0.00015 0.00046 1.99979 A10 2.06630 0.00004 0.00015 -0.00031 -0.00017 2.06614 A11 2.07099 0.00002 -0.00055 0.00051 -0.00004 2.07095 A12 2.12990 -0.00005 0.00050 -0.00031 0.00019 2.13009 A13 1.87305 -0.00095 0.00290 -0.00070 0.00216 1.87521 A14 1.93065 0.00156 -0.00277 -0.00065 -0.00338 1.92726 A15 1.97833 -0.00005 0.00035 -0.00012 0.00025 1.97858 A16 1.83964 -0.00031 -0.00519 0.00028 -0.00489 1.83475 A17 1.90873 0.00054 0.00012 0.00007 0.00020 1.90894 A18 1.92732 -0.00082 0.00417 0.00110 0.00520 1.93252 A19 2.13703 0.00162 -0.00206 0.00107 -0.00098 2.13604 A20 1.89835 0.00258 -0.00067 0.00072 0.00004 1.89839 A21 0.94121 -0.00078 -0.00456 -0.00091 -0.00547 0.93574 A22 1.97829 0.00007 0.00013 -0.00017 -0.00004 1.97826 A23 1.87263 -0.00096 0.00329 -0.00077 0.00251 1.87515 A24 1.93215 0.00142 -0.00274 -0.00068 -0.00344 1.92870 A25 1.90846 0.00053 0.00005 0.00008 0.00014 1.90860 A26 1.92675 -0.00078 0.00382 0.00128 0.00511 1.93186 A27 1.83940 -0.00031 -0.00494 0.00023 -0.00469 1.83471 A28 2.15015 0.00169 -0.00239 0.00053 -0.00191 2.14824 A29 1.89818 0.00253 -0.00044 0.00100 0.00061 1.89880 A30 0.94248 -0.00079 -0.00431 -0.00085 -0.00513 0.93735 A31 2.03212 -0.00043 0.00030 -0.00035 -0.00007 2.03205 A32 1.89007 0.00004 -0.00008 0.00051 0.00050 1.89058 A33 1.89184 0.00010 -0.00066 0.00027 -0.00042 1.89142 A34 1.89235 0.00008 0.00029 -0.00049 -0.00020 1.89215 A35 1.89240 0.00000 0.00034 -0.00028 0.00008 1.89247 A36 1.85763 0.00028 -0.00024 0.00041 0.00013 1.85775 A37 2.35121 0.00022 0.00233 -0.00005 0.00227 2.35348 A38 1.91548 0.00013 -0.00016 0.00028 0.00010 1.91559 A39 1.94675 -0.00018 -0.00260 -0.00011 -0.00270 1.94405 A40 2.35142 0.00024 0.00220 0.00005 0.00226 2.35368 A41 1.91629 0.00004 -0.00011 0.00024 0.00011 1.91641 A42 1.94729 -0.00015 -0.00267 0.00001 -0.00265 1.94464 A43 1.11470 -0.00071 -0.00476 -0.00325 -0.00798 1.10673 A44 1.84239 0.00099 -0.00362 -0.00398 -0.00764 1.83474 A45 1.85064 0.00102 -0.00456 -0.00449 -0.00910 1.84154 A46 1.49527 -0.00034 0.00717 0.00299 0.01017 1.50544 A47 1.59424 0.00126 -0.00274 -0.00076 -0.00356 1.59069 A48 1.86551 -0.00020 0.00046 -0.00022 0.00027 1.86578 A49 1.50821 -0.00039 0.00662 0.00276 0.00935 1.51756 A50 1.59549 0.00124 -0.00296 -0.00083 -0.00379 1.59170 A51 1.86563 -0.00014 0.00054 -0.00034 0.00022 1.86584 D1 -2.93562 -0.00008 0.00049 -0.00160 -0.00111 -2.93673 D2 0.53775 -0.00009 0.00036 -0.00115 -0.00079 0.53697 D3 0.01166 -0.00003 -0.00035 -0.00069 -0.00104 0.01062 D4 -2.79815 -0.00004 -0.00048 -0.00024 -0.00072 -2.79887 D5 -0.00077 0.00002 -0.00051 0.00077 0.00026 -0.00051 D6 2.95359 0.00002 0.00012 0.00008 0.00019 2.95378 D7 -2.95472 -0.00002 0.00018 -0.00001 0.00017 -2.95455 D8 -0.00036 -0.00002 0.00081 -0.00070 0.00010 -0.00026 D9 -0.51151 0.00005 -0.00015 0.00074 0.00058 -0.51093 D10 1.59717 0.00010 0.00225 0.00021 0.00247 1.59963 D11 -2.68748 -0.00008 -0.00317 -0.00029 -0.00347 -2.69095 D12 2.94057 0.00004 -0.00011 0.00122 0.00110 2.94167 D13 -1.23394 0.00009 0.00229 0.00069 0.00299 -1.23095 D14 0.76459 -0.00009 -0.00313 0.00019 -0.00294 0.76165 D15 2.93765 0.00000 0.00024 0.00061 0.00083 2.93848 D16 -0.01006 -0.00001 -0.00029 0.00123 0.00094 -0.00912 D17 -0.53768 0.00005 0.00047 -0.00001 0.00044 -0.53724 D18 2.79780 0.00004 -0.00007 0.00062 0.00054 2.79835 D19 -1.59492 -0.00009 -0.00252 0.00019 -0.00235 -1.59727 D20 2.68999 -0.00001 0.00343 0.00058 0.00398 2.69397 D21 0.51440 -0.00010 -0.00018 -0.00028 -0.00044 0.51396 D22 1.23436 -0.00005 -0.00246 -0.00048 -0.00295 1.23141 D23 -0.76392 0.00004 0.00349 -0.00008 0.00338 -0.76054 D24 -2.93951 -0.00006 -0.00012 -0.00095 -0.00105 -2.94055 D25 -1.78406 -0.00148 0.00095 -0.00052 0.00044 -1.78362 D26 -0.76114 -0.00101 -0.00482 -0.00120 -0.00603 -0.76717 D27 2.47991 -0.00096 0.00177 0.00046 0.00221 2.48211 D28 -2.78037 -0.00048 -0.00400 -0.00022 -0.00426 -2.78462 D29 0.42029 -0.00100 0.00243 -0.00034 0.00211 0.42240 D30 1.44320 -0.00053 -0.00334 -0.00102 -0.00436 1.43885 D31 -0.00203 0.00005 0.00003 -0.00004 -0.00001 -0.00204 D32 -2.09035 0.00085 -0.00426 0.00098 -0.00327 -2.09362 D33 2.17686 0.00137 -0.00050 -0.00007 -0.00059 2.17627 D34 2.08702 -0.00081 0.00400 -0.00097 0.00304 2.09006 D35 -0.00130 -0.00001 -0.00029 0.00006 -0.00022 -0.00152 D36 -2.01727 0.00051 0.00347 -0.00099 0.00246 -2.01481 D37 -2.17941 -0.00133 0.00016 0.00004 0.00020 -2.17922 D38 2.01545 -0.00053 -0.00413 0.00106 -0.00307 2.01239 D39 -0.00052 -0.00002 -0.00037 0.00001 -0.00038 -0.00090 D40 -0.46939 0.00112 -0.00090 0.00117 0.00027 -0.46913 D41 1.28517 0.00169 -0.00538 -0.00275 -0.00807 1.27711 D42 -2.04878 -0.00080 0.00142 0.00152 0.00294 -2.04584 D43 -0.29421 -0.00022 -0.00305 -0.00240 -0.00540 -0.29961 D44 -1.82835 -0.00036 0.00440 0.00105 0.00548 -1.82287 D45 0.03635 -0.00057 0.00519 0.00077 0.00596 0.04231 D46 0.21307 -0.00002 0.00229 0.00190 0.00418 0.21725 D47 2.07777 -0.00024 0.00308 0.00163 0.00466 2.08243 D48 1.77772 0.00158 -0.00040 0.00083 0.00032 1.77803 D49 0.75332 0.00110 0.00481 0.00129 0.00610 0.75943 D50 -0.42727 0.00102 -0.00141 0.00061 -0.00087 -0.42814 D51 -1.45166 0.00055 0.00380 0.00106 0.00491 -1.44675 D52 -2.48613 0.00097 -0.00065 -0.00027 -0.00097 -2.48710 D53 2.77266 0.00049 0.00456 0.00018 0.00482 2.77748 D54 0.47337 -0.00109 0.00044 -0.00138 -0.00086 0.47251 D55 -1.26817 -0.00160 0.00347 0.00179 0.00529 -1.26288 D56 2.04382 0.00071 -0.00106 -0.00093 -0.00196 2.04186 D57 0.30228 0.00019 0.00197 0.00224 0.00419 0.30647 D58 1.83926 0.00052 -0.00436 -0.00180 -0.00615 1.83311 D59 -0.02535 0.00082 -0.00503 -0.00164 -0.00667 -0.03202 D60 -0.21851 0.00006 -0.00156 -0.00182 -0.00339 -0.22190 D61 -2.08312 0.00035 -0.00224 -0.00166 -0.00391 -2.08703 D62 2.55373 0.00019 0.00380 0.00265 0.00638 2.56011 D63 -2.56546 -0.00018 -0.00276 -0.00236 -0.00507 -2.57053 D64 -1.59290 0.00003 0.00436 0.00216 0.00647 -1.58643 D65 -0.42891 -0.00035 -0.00220 -0.00284 -0.00498 -0.43389 D66 0.41570 0.00042 0.00366 0.00305 0.00666 0.42237 D67 1.57969 0.00004 -0.00289 -0.00195 -0.00479 1.57491 D68 0.37502 0.00003 0.00477 0.00438 0.00917 0.38420 D69 1.94742 0.00126 0.00404 0.00451 0.00852 1.95594 D70 2.59468 -0.00043 0.00530 0.00395 0.00929 2.60397 D71 -2.11611 0.00080 0.00457 0.00408 0.00863 -2.10748 D72 -1.65586 -0.00025 0.00571 0.00360 0.00935 -1.64651 D73 -0.08346 0.00099 0.00498 0.00373 0.00869 -0.07477 D74 -0.36869 -0.00009 -0.00563 -0.00437 -0.01004 -0.37873 D75 -1.94631 -0.00128 -0.00449 -0.00436 -0.00890 -1.95521 D76 -2.58956 0.00038 -0.00579 -0.00392 -0.00972 -2.59928 D77 2.11601 -0.00081 -0.00465 -0.00392 -0.00858 2.10743 D78 1.66101 0.00015 -0.00618 -0.00343 -0.00960 1.65141 D79 0.08339 -0.00104 -0.00504 -0.00342 -0.00845 0.07493 D80 -0.00504 0.00003 0.00032 -0.00005 0.00026 -0.00479 D81 2.70068 0.00036 -0.00225 0.00087 -0.00140 2.69928 D82 -2.70586 -0.00043 0.00245 -0.00039 0.00207 -2.70379 D83 -0.00014 -0.00010 -0.00012 0.00053 0.00042 0.00028 D84 -1.56581 0.00077 -0.00274 -0.00077 -0.00351 -1.56932 D85 -0.05294 0.00073 0.00327 0.00186 0.00512 -0.04782 D86 1.90779 0.00033 -0.00231 -0.00101 -0.00333 1.90447 D87 -2.86252 0.00029 0.00370 0.00162 0.00530 -2.85722 D88 1.55213 -0.00054 0.00358 0.00019 0.00378 1.55591 D89 0.05316 -0.00057 -0.00308 -0.00270 -0.00577 0.04738 D90 -1.91789 -0.00020 0.00281 0.00088 0.00369 -1.91420 D91 2.86632 -0.00023 -0.00386 -0.00201 -0.00586 2.86046 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.032524 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-2.207070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.322508 0.904460 0.043215 2 6 0 -1.989081 0.924837 -0.252786 3 6 0 -3.358248 3.291040 -0.259730 4 6 0 -4.041305 2.146411 0.039275 5 1 0 -3.884640 -0.022023 0.104463 6 1 0 -1.436791 0.005554 -0.449751 7 1 0 -3.879509 4.227369 -0.461007 8 1 0 -5.124817 2.120891 0.097415 9 6 0 -1.899693 3.446512 0.077937 10 1 0 -1.838786 3.909464 1.085941 11 1 0 -1.419456 4.177399 -0.605983 12 6 0 -1.127765 2.113543 0.080346 13 1 0 -0.696338 1.939774 1.089134 14 1 0 -0.254379 2.164828 -0.603280 15 6 0 -0.844440 3.149175 -3.060793 16 6 0 -2.998666 2.705587 -2.378705 17 6 0 -2.314865 1.514083 -2.378963 18 1 0 -0.145496 3.549457 -2.313872 19 1 0 -4.029914 2.984377 -2.451946 20 1 0 -2.594502 0.482838 -2.448856 21 1 0 -0.575329 3.303164 -4.113366 22 8 0 -0.993006 1.721416 -2.828865 23 8 0 -2.151822 3.742006 -2.829065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366037 0.000000 3 C 2.405996 2.733785 0.000000 4 C 1.434966 2.406068 1.366070 0.000000 5 H 1.085410 2.148793 3.374331 2.175063 0.000000 6 H 2.146387 1.090367 3.810843 3.406745 2.509956 7 H 3.406788 3.811009 1.090383 2.146356 4.286853 8 H 2.175077 3.374319 2.148853 1.085371 2.475918 9 C 2.913355 2.544841 1.505183 2.505646 3.996430 10 H 3.509808 3.274565 2.121803 3.009146 4.539318 11 H 3.841248 3.320901 2.159731 3.378662 4.921078 12 C 2.506024 1.505279 2.545035 2.914014 3.487346 13 H 3.010414 2.121800 3.275839 3.511938 3.870852 14 H 3.379334 2.160930 3.319697 3.841097 4.296744 15 C 4.562284 3.760690 3.766340 4.564636 5.414625 16 C 3.035560 2.951247 2.227579 2.691914 3.793538 17 C 2.693312 2.230241 2.955905 3.037813 3.315301 18 H 4.758704 3.812546 3.822048 4.762684 5.708328 19 H 3.324500 3.639094 2.313220 2.628402 3.949022 20 H 2.630242 2.320478 3.641645 3.324381 2.904957 21 H 5.529732 4.749654 4.753451 5.531319 6.308604 22 O 3.787194 2.874524 3.828648 4.207015 4.472755 23 O 4.203827 3.821013 2.874077 3.787274 5.077023 6 7 8 9 10 6 H 0.000000 7 H 4.877573 0.000000 8 H 4.286675 2.509956 0.000000 9 C 3.511826 2.195420 3.486987 0.000000 10 H 4.214316 2.580438 3.869649 1.110903 0.000000 11 H 4.174805 2.464827 4.295776 1.110211 1.763586 12 C 2.195477 3.511896 3.997095 1.540352 2.177637 13 H 2.580241 4.215282 4.541777 2.177348 2.277032 14 H 2.466603 4.173234 4.920780 2.194044 2.899580 15 C 4.129259 4.139207 5.417867 3.324695 4.331532 16 C 3.667492 2.601782 3.315654 2.791380 3.846871 17 C 2.601641 3.672681 3.794272 3.153254 4.239111 18 H 4.207331 4.223212 5.713908 2.967921 3.815175 19 H 4.427919 2.351912 2.905798 3.339419 4.263036 20 H 2.358923 4.429932 3.945784 3.956110 4.980729 21 H 5.003841 5.011136 6.310808 4.397898 5.384860 22 O 2.966701 4.496493 5.078835 3.499648 4.563837 23 O 4.487035 2.971226 4.475602 2.932840 3.931070 11 12 13 14 15 11 H 0.000000 12 C 2.194454 0.000000 13 H 2.898843 1.110846 0.000000 14 H 2.325480 1.110305 1.763588 0.000000 15 C 2.722863 3.319572 4.325099 2.712284 0.000000 16 C 2.793327 3.146063 4.232386 3.312955 2.302761 17 C 3.322419 2.795847 3.850785 2.796806 2.302296 18 H 2.221299 2.959557 3.804597 2.203447 1.098471 19 H 3.412531 3.948838 4.974251 4.282978 3.247323 20 H 4.292632 3.347742 4.271190 3.422195 3.247544 21 H 3.711950 4.394041 5.379543 3.703988 1.097289 22 O 3.339898 2.938610 3.935278 2.386507 1.454084 23 O 2.380761 3.487873 4.551787 3.322936 1.454096 16 17 18 19 20 16 C 0.000000 17 C 1.373777 0.000000 18 H 2.976054 2.975423 0.000000 19 H 1.070776 2.260196 3.927733 0.000000 20 H 2.260283 1.070770 3.926831 2.884115 0.000000 21 H 3.039524 3.038905 1.866439 3.846570 3.847323 22 O 2.279015 1.411634 2.079717 3.310582 2.059921 23 O 1.412139 2.278775 2.080346 2.059965 3.310997 21 22 23 21 H 0.000000 22 O 2.079981 0.000000 23 O 2.080226 2.329300 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015713 0.727924 -0.697455 2 6 0 1.135412 1.367373 0.128517 3 6 0 1.143910 -1.366293 0.104436 4 6 0 2.020001 -0.706977 -0.710373 5 1 0 2.576915 1.256951 -1.461195 6 1 0 0.954382 2.439373 0.045172 7 1 0 0.970420 -2.437991 0.002941 8 1 0 2.584073 -1.218856 -1.483570 9 6 0 0.702786 -0.782444 1.419771 10 1 0 1.400382 -1.154804 2.200036 11 1 0 -0.292557 -1.181914 1.706623 12 6 0 0.696439 0.757838 1.432985 13 1 0 1.389853 1.122111 2.220679 14 1 0 -0.302734 1.143464 1.725771 15 6 0 -2.357110 -0.004854 0.377665 16 6 0 -0.654211 -0.680529 -1.017436 17 6 0 -0.659006 0.693227 -1.011469 18 1 0 -2.162124 -0.008280 1.458686 19 1 0 -0.306086 -1.431468 -1.696744 20 1 0 -0.312991 1.452603 -1.682417 21 1 0 -3.410810 -0.006610 0.071467 22 8 0 -1.713129 1.164248 -0.199266 23 8 0 -1.705910 -1.165020 -0.209145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8895780 1.0894022 1.0149039 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 382.9246648999 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 -0.000325 0.000016 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100086893588E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.000065558 -0.000030799 -0.000124668 2 6 0.003118029 -0.006044000 0.021363200 3 6 -0.003774292 0.005695215 0.021583112 4 6 0.000001513 0.000019014 -0.000056189 5 1 0.000018348 -0.000059309 -0.000014146 6 1 0.000053738 -0.000019484 0.000043400 7 1 0.000011718 0.000050877 -0.000005962 8 1 -0.000054734 0.000040590 -0.000017033 9 6 0.000823821 0.000662846 -0.000375918 10 1 -0.000197574 -0.000044589 0.000362088 11 1 -0.000711886 -0.000909426 -0.000105782 12 6 0.000863810 0.000438131 -0.000394447 13 1 -0.000108427 -0.000177821 0.000381521 14 1 -0.001237947 -0.000302730 -0.000066041 15 6 -0.000105355 -0.000032305 0.000135838 16 6 0.003803173 -0.005526009 -0.021648674 17 6 -0.003038067 0.006010272 -0.021042465 18 1 0.000608585 0.000396194 -0.000791630 19 1 -0.000235791 -0.000052070 -0.000030249 20 1 -0.000124639 -0.000158627 0.000093484 21 1 -0.000109923 -0.000035831 0.000088062 22 8 0.000123109 0.000149288 0.000307082 23 8 0.000207232 -0.000069428 0.000315414 ------------------------------------------------------------------- Cartesian Forces: Max 0.021648674 RMS 0.005416396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020040156 RMS 0.002287172 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -4.72D-05 DEPred=-2.21D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 4.6258D+00 2.5137D-01 Trust test= 2.14D+00 RLast= 8.38D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00895 0.01831 0.02103 0.02157 Eigenvalues --- 0.02186 0.02222 0.02244 0.02298 0.02461 Eigenvalues --- 0.02516 0.03007 0.03210 0.03679 0.04159 Eigenvalues --- 0.04608 0.04909 0.05524 0.05710 0.06038 Eigenvalues --- 0.06129 0.06419 0.06793 0.07885 0.08587 Eigenvalues --- 0.08922 0.09588 0.11774 0.13946 0.14264 Eigenvalues --- 0.14904 0.15332 0.15666 0.15741 0.16282 Eigenvalues --- 0.16629 0.20314 0.20604 0.22019 0.23928 Eigenvalues --- 0.25650 0.30361 0.31795 0.32395 0.33117 Eigenvalues --- 0.33697 0.33722 0.33756 0.33848 0.34731 Eigenvalues --- 0.35314 0.37224 0.37526 0.38082 0.39612 Eigenvalues --- 0.43327 0.44031 0.45375 0.45846 0.53747 Eigenvalues --- 0.544041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.57384832D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.28326 -1.67478 0.23300 0.20476 -0.04624 Iteration 1 RMS(Cart)= 0.00627731 RMS(Int)= 0.00006572 Iteration 2 RMS(Cart)= 0.00004165 RMS(Int)= 0.00004984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004984 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58144 -0.00001 -0.00040 0.00040 0.00001 2.58145 R2 2.71169 0.00022 -0.00029 0.00045 0.00018 2.71187 R3 2.05113 0.00004 0.00014 0.00000 0.00013 2.05126 R4 2.06050 0.00004 -0.00021 0.00031 0.00010 2.06060 R5 2.84457 -0.00011 -0.00035 0.00074 0.00038 2.84494 R6 4.21455 0.01995 0.00000 0.00000 0.00000 4.21454 R7 2.58150 0.00006 -0.00050 0.00056 0.00006 2.58156 R8 2.06053 0.00004 -0.00020 0.00032 0.00012 2.06064 R9 2.84438 -0.00010 -0.00045 0.00080 0.00034 2.84473 R10 4.20951 0.02004 0.00000 0.00000 0.00000 4.20952 R11 2.05105 0.00005 0.00016 -0.00001 0.00015 2.05120 R12 2.09930 0.00030 -0.00062 0.00066 0.00004 2.09935 R13 2.09800 0.00095 0.00167 -0.00065 0.00096 2.09896 R14 2.91084 0.00035 -0.00187 0.00014 -0.00187 2.90897 R15 4.19765 0.00021 0.04086 0.01366 0.05461 4.25225 R16 4.49899 0.00256 0.00177 -0.00257 -0.00084 4.49815 R17 2.09920 0.00033 -0.00085 0.00074 -0.00012 2.09908 R18 2.09817 0.00071 0.00160 -0.00065 0.00089 2.09907 R19 4.16391 0.00025 0.04366 0.01522 0.05895 4.22287 R20 4.50984 0.00242 -0.00032 -0.00349 -0.00385 4.50599 R21 2.07581 -0.00175 0.00087 -0.00079 0.00020 2.07601 R22 2.07357 -0.00012 -0.00036 0.00014 -0.00022 2.07335 R23 2.74782 -0.00059 0.00077 -0.00078 -0.00001 2.74781 R24 2.74784 -0.00068 0.00078 -0.00071 0.00005 2.74789 R25 2.59606 -0.00036 -0.00006 -0.00041 -0.00046 2.59560 R26 2.02347 0.00022 0.00057 -0.00006 0.00051 2.02398 R27 2.66856 -0.00089 0.00080 -0.00030 0.00051 2.66906 R28 2.02346 0.00018 0.00056 -0.00005 0.00051 2.02397 R29 2.66760 -0.00063 0.00082 -0.00020 0.00063 2.66823 A1 2.06627 0.00004 -0.00019 0.00004 -0.00017 2.06611 A2 2.12998 -0.00007 0.00002 -0.00008 -0.00004 2.12994 A3 2.07088 0.00004 0.00025 0.00004 0.00030 2.07117 A4 2.11881 0.00006 -0.00097 0.00009 -0.00087 2.11794 A5 2.12041 -0.00006 0.00098 0.00045 0.00141 2.12182 A6 1.99977 0.00001 -0.00005 -0.00017 -0.00022 1.99955 A7 2.11869 0.00005 -0.00108 0.00013 -0.00094 2.11775 A8 2.11996 0.00001 0.00093 0.00050 0.00141 2.12136 A9 1.99979 -0.00003 0.00005 -0.00023 -0.00018 1.99961 A10 2.06614 0.00004 -0.00025 0.00009 -0.00017 2.06597 A11 2.07095 0.00003 0.00026 0.00006 0.00033 2.07128 A12 2.13009 -0.00006 0.00000 -0.00001 0.00000 2.13008 A13 1.87521 -0.00104 0.00155 -0.00049 0.00104 1.87625 A14 1.92726 0.00164 -0.00394 -0.00071 -0.00459 1.92267 A15 1.97858 -0.00004 0.00014 0.00004 0.00019 1.97878 A16 1.83475 -0.00018 -0.00349 0.00114 -0.00234 1.83241 A17 1.90894 0.00052 0.00025 0.00015 0.00042 1.90935 A18 1.93252 -0.00091 0.00515 -0.00003 0.00501 1.93753 A19 2.13604 0.00174 0.00004 0.00267 0.00264 2.13869 A20 1.89839 0.00261 0.00230 0.00100 0.00334 1.90173 A21 0.93574 -0.00079 -0.00414 -0.00114 -0.00530 0.93045 A22 1.97826 0.00010 0.00004 0.00014 0.00020 1.97846 A23 1.87515 -0.00107 0.00186 -0.00064 0.00121 1.87635 A24 1.92870 0.00148 -0.00430 -0.00072 -0.00497 1.92374 A25 1.90860 0.00052 0.00030 0.00020 0.00051 1.90911 A26 1.93186 -0.00087 0.00503 0.00007 0.00499 1.93685 A27 1.83471 -0.00019 -0.00323 0.00101 -0.00219 1.83252 A28 2.14824 0.00181 -0.00068 0.00209 0.00135 2.14959 A29 1.89880 0.00256 0.00222 0.00145 0.00371 1.90251 A30 0.93735 -0.00079 -0.00366 -0.00124 -0.00493 0.93241 A31 2.03205 -0.00049 0.00038 -0.00058 -0.00027 2.03178 A32 1.89058 0.00009 0.00070 0.00034 0.00112 1.89170 A33 1.89142 0.00017 -0.00042 0.00059 0.00022 1.89164 A34 1.89215 0.00008 -0.00045 -0.00013 -0.00057 1.89158 A35 1.89247 -0.00001 -0.00025 -0.00014 -0.00037 1.89211 A36 1.85775 0.00023 0.00002 -0.00004 -0.00012 1.85763 A37 2.35348 0.00009 0.00196 -0.00042 0.00156 2.35504 A38 1.91559 0.00010 0.00019 -0.00014 0.00001 1.91560 A39 1.94405 -0.00001 -0.00224 0.00050 -0.00172 1.94233 A40 2.35368 0.00010 0.00188 -0.00039 0.00150 2.35518 A41 1.91641 -0.00001 0.00012 -0.00014 -0.00005 1.91636 A42 1.94464 0.00003 -0.00240 0.00054 -0.00185 1.94279 A43 1.10673 -0.00079 -0.00713 -0.00433 -0.01142 1.09530 A44 1.83474 0.00098 -0.00895 -0.00453 -0.01359 1.82115 A45 1.84154 0.00102 -0.01026 -0.00497 -0.01531 1.82623 A46 1.50544 -0.00040 0.00995 0.00363 0.01357 1.51901 A47 1.59069 0.00131 -0.00355 -0.00013 -0.00372 1.58696 A48 1.86578 -0.00015 0.00024 0.00039 0.00064 1.86642 A49 1.51756 -0.00047 0.00904 0.00301 0.01202 1.52958 A50 1.59170 0.00129 -0.00397 0.00007 -0.00395 1.58775 A51 1.86584 -0.00008 0.00023 0.00041 0.00065 1.86649 D1 -2.93673 -0.00009 -0.00223 0.00031 -0.00191 -2.93864 D2 0.53697 -0.00012 -0.00208 -0.00098 -0.00304 0.53393 D3 0.01062 -0.00002 -0.00167 0.00032 -0.00135 0.00927 D4 -2.79887 -0.00005 -0.00152 -0.00097 -0.00249 -2.80136 D5 -0.00051 0.00002 0.00045 -0.00053 -0.00008 -0.00059 D6 2.95378 0.00003 0.00052 0.00033 0.00084 2.95462 D7 -2.95455 -0.00004 -0.00006 -0.00053 -0.00058 -2.95513 D8 -0.00026 -0.00002 0.00001 0.00033 0.00034 0.00008 D9 -0.51093 0.00006 0.00165 0.00125 0.00287 -0.50805 D10 1.59963 0.00004 0.00333 0.00114 0.00448 1.60411 D11 -2.69095 -0.00002 -0.00166 0.00162 0.00001 -2.69094 D12 2.94167 0.00003 0.00197 0.00000 0.00195 2.94363 D13 -1.23095 0.00000 0.00366 -0.00010 0.00356 -1.22740 D14 0.76165 -0.00005 -0.00134 0.00038 -0.00091 0.76074 D15 2.93848 0.00001 0.00177 0.00032 0.00207 2.94056 D16 -0.00912 -0.00002 0.00167 -0.00058 0.00108 -0.00804 D17 -0.53724 0.00008 0.00141 0.00169 0.00309 -0.53414 D18 2.79835 0.00005 0.00131 0.00079 0.00210 2.80045 D19 -1.59727 -0.00003 -0.00295 -0.00114 -0.00409 -1.60136 D20 2.69397 -0.00008 0.00234 -0.00185 0.00045 2.69442 D21 0.51396 -0.00013 -0.00147 -0.00127 -0.00272 0.51123 D22 1.23141 0.00005 -0.00350 0.00020 -0.00330 1.22811 D23 -0.76054 0.00000 0.00179 -0.00051 0.00124 -0.75931 D24 -2.94055 -0.00005 -0.00203 0.00007 -0.00193 -2.94249 D25 -1.78362 -0.00146 -0.00208 0.00076 -0.00127 -1.78489 D26 -0.76717 -0.00099 -0.00572 -0.00002 -0.00574 -0.77291 D27 2.48211 -0.00093 -0.00012 0.00106 0.00095 2.48306 D28 -2.78462 -0.00045 -0.00376 0.00028 -0.00352 -2.78814 D29 0.42240 -0.00098 -0.00102 0.00026 -0.00074 0.42166 D30 1.43885 -0.00050 -0.00466 -0.00053 -0.00521 1.43364 D31 -0.00204 0.00005 0.00005 -0.00017 -0.00012 -0.00216 D32 -2.09362 0.00099 -0.00255 0.00041 -0.00214 -2.09576 D33 2.17627 0.00141 -0.00166 -0.00097 -0.00262 2.17365 D34 2.09006 -0.00094 0.00228 -0.00066 0.00162 2.09168 D35 -0.00152 -0.00001 -0.00031 -0.00008 -0.00040 -0.00192 D36 -2.01481 0.00041 0.00057 -0.00146 -0.00088 -2.01569 D37 -2.17922 -0.00137 0.00112 0.00078 0.00189 -2.17733 D38 2.01239 -0.00044 -0.00148 0.00136 -0.00013 2.01225 D39 -0.00090 -0.00002 -0.00059 -0.00002 -0.00061 -0.00152 D40 -0.46913 0.00107 0.00376 0.00050 0.00418 -0.46494 D41 1.27711 0.00164 -0.00512 -0.00385 -0.00887 1.26823 D42 -2.04584 -0.00080 0.00313 0.00177 0.00482 -2.04103 D43 -0.29961 -0.00023 -0.00575 -0.00258 -0.00824 -0.30785 D44 -1.82287 -0.00046 0.00614 -0.00060 0.00553 -1.81734 D45 0.04231 -0.00060 0.00663 -0.00018 0.00641 0.04872 D46 0.21725 -0.00002 0.00457 0.00205 0.00658 0.22384 D47 2.08243 -0.00016 0.00505 0.00247 0.00747 2.08990 D48 1.77803 0.00158 0.00315 -0.00020 0.00291 1.78094 D49 0.75943 0.00111 0.00627 0.00047 0.00674 0.76616 D50 -0.42814 0.00099 0.00256 0.00011 0.00264 -0.42550 D51 -1.44675 0.00052 0.00568 0.00078 0.00647 -1.44028 D52 -2.48710 0.00093 0.00151 -0.00074 0.00077 -2.48634 D53 2.77748 0.00046 0.00464 -0.00007 0.00460 2.78207 D54 0.47251 -0.00104 -0.00446 -0.00070 -0.00508 0.46743 D55 -1.26288 -0.00153 0.00245 0.00301 0.00536 -1.25753 D56 2.04186 0.00069 -0.00318 -0.00101 -0.00409 2.03777 D57 0.30647 0.00021 0.00373 0.00270 0.00635 0.31282 D58 1.83311 0.00063 -0.00557 -0.00051 -0.00606 1.82706 D59 -0.03202 0.00087 -0.00604 -0.00091 -0.00692 -0.03893 D60 -0.22190 0.00005 -0.00318 -0.00216 -0.00531 -0.22721 D61 -2.08703 0.00028 -0.00366 -0.00256 -0.00617 -2.09320 D62 2.56011 0.00024 0.00659 0.00319 0.00962 2.56973 D63 -2.57053 -0.00023 -0.00439 -0.00305 -0.00730 -2.57784 D64 -1.58643 0.00007 0.00683 0.00289 0.00957 -1.57686 D65 -0.43389 -0.00040 -0.00416 -0.00336 -0.00735 -0.44124 D66 0.42237 0.00047 0.00699 0.00332 0.01013 0.43249 D67 1.57491 0.00000 -0.00399 -0.00293 -0.00680 1.56811 D68 0.38420 0.00005 0.00875 0.00519 0.01401 0.39820 D69 1.95594 0.00132 0.00804 0.00613 0.01420 1.97013 D70 2.60397 -0.00045 0.00939 0.00461 0.01404 2.61800 D71 -2.10748 0.00082 0.00868 0.00555 0.01423 -2.09325 D72 -1.64651 -0.00030 0.00889 0.00435 0.01326 -1.63325 D73 -0.07477 0.00096 0.00817 0.00530 0.01345 -0.06132 D74 -0.37873 -0.00011 -0.01062 -0.00489 -0.01561 -0.39434 D75 -1.95521 -0.00133 -0.00921 -0.00585 -0.01510 -1.97031 D76 -2.59928 0.00040 -0.01065 -0.00447 -0.01517 -2.61445 D77 2.10743 -0.00082 -0.00923 -0.00543 -0.01466 2.09277 D78 1.65141 0.00019 -0.01001 -0.00422 -0.01426 1.63715 D79 0.07493 -0.00102 -0.00859 -0.00518 -0.01375 0.06118 D80 -0.00479 0.00004 0.00025 -0.00001 0.00025 -0.00454 D81 2.69928 0.00043 -0.00167 0.00016 -0.00150 2.69778 D82 -2.70379 -0.00051 0.00120 0.00003 0.00124 -2.70255 D83 0.00028 -0.00012 -0.00073 0.00020 -0.00052 -0.00024 D84 -1.56932 0.00083 -0.00236 0.00000 -0.00232 -1.57164 D85 -0.04782 0.00073 0.00589 0.00317 0.00905 -0.03877 D86 1.90447 0.00040 -0.00265 0.00024 -0.00237 1.90209 D87 -2.85722 0.00030 0.00560 0.00341 0.00900 -2.84822 D88 1.55591 -0.00057 0.00458 0.00027 0.00482 1.56073 D89 0.04738 -0.00055 -0.00475 -0.00349 -0.00823 0.03915 D90 -1.91420 -0.00025 0.00413 0.00019 0.00430 -1.90990 D91 2.86046 -0.00023 -0.00520 -0.00357 -0.00875 2.85171 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.043467 0.001800 NO RMS Displacement 0.006272 0.001200 NO Predicted change in Energy=-2.402757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.325155 0.902699 0.041988 2 6 0 -1.990671 0.923729 -0.249185 3 6 0 -3.359451 3.289818 -0.256739 4 6 0 -4.043894 2.144791 0.037680 5 1 0 -3.887307 -0.024063 0.100014 6 1 0 -1.437981 0.004164 -0.443994 7 1 0 -3.880601 4.226659 -0.456248 8 1 0 -5.127660 2.119635 0.092652 9 6 0 -1.900969 3.444797 0.082281 10 1 0 -1.839648 3.908665 1.089863 11 1 0 -1.424931 4.179263 -0.601568 12 6 0 -1.129649 2.112623 0.084945 13 1 0 -0.697062 1.939099 1.093210 14 1 0 -0.255520 2.157946 -0.598921 15 6 0 -0.843133 3.150313 -3.070961 16 6 0 -2.994425 2.708496 -2.375921 17 6 0 -2.310546 1.517318 -2.375051 18 1 0 -0.134432 3.557408 -2.336874 19 1 0 -4.025496 2.988760 -2.449974 20 1 0 -2.588465 0.485313 -2.444712 21 1 0 -0.588024 3.295503 -4.128139 22 8 0 -0.988678 1.724414 -2.826076 23 8 0 -2.147656 3.744808 -2.827513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366042 0.000000 3 C 2.405982 2.733494 0.000000 4 C 1.435060 2.406036 1.366101 0.000000 5 H 1.085481 2.148832 3.374568 2.175392 0.000000 6 H 2.145919 1.090421 3.810858 3.406623 2.509171 7 H 3.406680 3.811044 1.090446 2.145880 4.286969 8 H 2.175436 3.374573 2.148946 1.085451 2.476685 9 C 2.914136 2.544346 1.505365 2.506817 3.997354 10 H 3.512920 3.275012 2.122760 3.012814 4.543023 11 H 3.841990 3.323061 2.156939 3.377378 4.921734 12 C 2.507191 1.505480 2.544514 2.914806 3.488600 13 H 3.014310 2.122834 3.276450 3.515358 3.875321 14 H 3.377732 2.157860 3.321538 3.841512 4.294130 15 C 4.571942 3.773187 3.777719 4.573795 5.422061 16 C 3.035880 2.952273 2.227579 2.691582 3.793991 17 C 2.692446 2.230241 2.954523 3.036361 3.314812 18 H 4.784055 3.839314 3.846988 4.787263 5.731442 19 H 3.324455 3.639826 2.311824 2.626983 3.949510 20 H 2.626900 2.317306 3.639628 3.321808 2.902083 21 H 5.532391 4.758047 4.761153 5.533644 6.307302 22 O 3.789476 2.878446 3.830476 4.208582 4.474508 23 O 4.206914 3.825036 2.878253 3.790132 5.079487 6 7 8 9 10 6 H 0.000000 7 H 4.878115 0.000000 8 H 4.286833 2.509183 0.000000 9 C 3.511307 2.195510 3.488223 0.000000 10 H 4.214165 2.580130 3.873769 1.110926 0.000000 11 H 4.178092 2.460423 4.293509 1.110722 1.762428 12 C 2.195551 3.511378 3.998025 1.539360 2.177092 13 H 2.579909 4.215291 4.545758 2.176809 2.276995 14 H 2.461909 4.176260 4.921128 2.197163 2.902839 15 C 4.141625 4.149875 5.424751 3.338963 4.345181 16 C 3.669914 2.602935 3.315313 2.789363 3.845202 17 C 2.603841 3.672520 3.793214 3.149827 4.236263 18 H 4.231758 4.244813 5.736037 2.997607 3.843653 19 H 4.430237 2.351240 2.904323 3.336750 4.260822 20 H 2.357539 4.429591 3.944203 3.951821 4.977278 21 H 5.012810 5.019053 6.309203 4.412907 5.400933 22 O 2.972448 4.498948 5.079995 3.500076 4.563955 23 O 4.491906 2.976269 4.477608 2.935603 3.932881 11 12 13 14 15 11 H 0.000000 12 C 2.197611 0.000000 13 H 2.901793 1.110784 0.000000 14 H 2.335220 1.110779 1.762431 0.000000 15 C 2.737723 3.334462 4.339205 2.727831 0.000000 16 C 2.788332 3.144569 4.231397 3.310957 2.303550 17 C 3.318962 2.792935 3.848385 2.790731 2.303100 18 H 2.250195 2.990496 3.834182 2.234644 1.098575 19 H 3.405414 3.947070 4.973371 4.281281 3.246408 20 H 4.289086 3.342970 4.267059 3.412811 3.246629 21 H 3.730703 4.409380 5.395758 3.722898 1.097171 22 O 3.341413 2.940174 3.935979 2.384469 1.454077 23 O 2.380318 3.490383 4.553776 3.326399 1.454123 16 17 18 19 20 16 C 0.000000 17 C 1.373534 0.000000 18 H 2.983578 2.983103 0.000000 19 H 1.071046 2.260931 3.934023 0.000000 20 H 2.260990 1.071039 3.933405 2.886577 0.000000 21 H 3.034075 3.033536 1.866272 3.837518 3.838340 22 O 2.279052 1.411966 2.080607 3.310934 2.059157 23 O 1.412408 2.278808 2.080605 2.059230 3.311368 21 22 23 21 H 0.000000 22 O 2.079474 0.000000 23 O 2.079893 2.329211 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016989 0.725647 -0.701807 2 6 0 1.139827 1.367182 0.125896 3 6 0 1.146057 -1.366240 0.107041 4 6 0 2.020060 -0.709373 -0.712029 5 1 0 2.576461 1.253084 -1.468013 6 1 0 0.961201 2.439570 0.041665 7 1 0 0.973309 -2.438419 0.008744 8 1 0 2.581775 -1.223533 -1.485540 9 6 0 0.705576 -0.779180 1.421370 10 1 0 1.401557 -1.151027 2.203351 11 1 0 -0.289147 -1.182690 1.706693 12 6 0 0.700421 0.760137 1.431609 13 1 0 1.392396 1.125890 2.219794 14 1 0 -0.297712 1.152471 1.720806 15 6 0 -2.367248 -0.003022 0.370651 16 6 0 -0.654625 -0.682492 -1.011951 17 6 0 -0.657782 0.691032 -1.007857 18 1 0 -2.190292 -0.005569 1.454878 19 1 0 -0.307584 -1.436150 -1.689225 20 1 0 -0.311212 1.450407 -1.678949 21 1 0 -3.415674 -0.004033 0.047253 22 8 0 -1.713136 1.164464 -0.198080 23 8 0 -1.708204 -1.164733 -0.204293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8913012 1.0871398 1.0124420 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 382.8063494075 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000971 -0.000070 0.000277 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100551118678E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.000134837 0.000055377 -0.000092223 2 6 0.002885445 -0.006093471 0.021574018 3 6 -0.003983839 0.005541674 0.021740282 4 6 0.000118720 0.000065425 -0.000000386 5 1 0.000034203 -0.000005940 0.000007644 6 1 0.000071848 0.000006123 0.000014931 7 1 0.000045919 0.000057149 -0.000024165 8 1 0.000008905 0.000028511 -0.000009572 9 6 0.000542437 0.001308884 -0.000640774 10 1 -0.000273759 -0.000138391 0.000406841 11 1 -0.000323574 -0.001358966 -0.000077802 12 6 0.001265522 -0.000135000 -0.000706445 13 1 -0.000219125 -0.000202023 0.000453950 14 1 -0.001397449 0.000272669 -0.000041280 15 6 -0.000164520 -0.000032956 0.000595299 16 6 0.003785539 -0.005333196 -0.021831180 17 6 -0.002841236 0.005835972 -0.021415315 18 1 0.000417332 0.000238477 -0.000821995 19 1 -0.000146026 -0.000153896 0.000041488 20 1 -0.000178891 -0.000033236 0.000116273 21 1 0.000000309 0.000030608 -0.000015241 22 8 0.000060639 0.000171062 0.000379565 23 8 0.000156764 -0.000124855 0.000346090 ------------------------------------------------------------------- Cartesian Forces: Max 0.021831180 RMS 0.005465433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020218835 RMS 0.002309339 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -4.64D-05 DEPred=-2.40D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.6258D+00 3.2639D-01 Trust test= 1.93D+00 RLast= 1.09D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00624 0.01871 0.02149 0.02158 Eigenvalues --- 0.02187 0.02224 0.02247 0.02298 0.02464 Eigenvalues --- 0.02586 0.03062 0.03217 0.03670 0.04146 Eigenvalues --- 0.04626 0.04897 0.05531 0.05701 0.06039 Eigenvalues --- 0.06127 0.06365 0.06802 0.07922 0.08622 Eigenvalues --- 0.09107 0.09485 0.11705 0.13941 0.14328 Eigenvalues --- 0.14819 0.15398 0.15667 0.15742 0.16024 Eigenvalues --- 0.16596 0.20327 0.20650 0.22169 0.24014 Eigenvalues --- 0.25569 0.30364 0.31880 0.32488 0.32669 Eigenvalues --- 0.33654 0.33723 0.33740 0.33841 0.34690 Eigenvalues --- 0.34856 0.37219 0.37438 0.37880 0.39657 Eigenvalues --- 0.43732 0.44688 0.45441 0.45964 0.53954 Eigenvalues --- 0.545911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.68511308D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20575 -1.48747 0.00078 0.32853 -0.04758 Iteration 1 RMS(Cart)= 0.00724533 RMS(Int)= 0.00010636 Iteration 2 RMS(Cart)= 0.00006289 RMS(Int)= 0.00008352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008352 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58145 -0.00012 -0.00031 -0.00018 -0.00048 2.58096 R2 2.71187 0.00012 0.00013 -0.00034 -0.00020 2.71167 R3 2.05126 -0.00001 0.00011 -0.00006 0.00004 2.05131 R4 2.06060 0.00003 0.00017 0.00001 0.00018 2.06078 R5 2.84494 -0.00018 0.00053 -0.00038 0.00014 2.84509 R6 4.21454 0.02013 0.00000 0.00000 0.00000 4.21454 R7 2.58156 -0.00009 -0.00009 -0.00053 -0.00061 2.58094 R8 2.06064 0.00003 0.00023 -0.00005 0.00018 2.06082 R9 2.84473 -0.00015 0.00058 -0.00039 0.00019 2.84491 R10 4.20952 0.02022 0.00000 0.00000 0.00000 4.20952 R11 2.05120 -0.00001 0.00014 -0.00012 0.00002 2.05122 R12 2.09935 0.00030 0.00050 -0.00003 0.00047 2.09981 R13 2.09896 0.00068 -0.00002 -0.00055 -0.00065 2.09831 R14 2.90897 0.00056 -0.00189 -0.00015 -0.00227 2.90670 R15 4.25225 0.00003 0.04661 0.01360 0.06034 4.31259 R16 4.49815 0.00249 -0.00522 -0.00460 -0.00991 4.48824 R17 2.09908 0.00036 0.00043 0.00005 0.00048 2.09955 R18 2.09907 0.00053 -0.00018 -0.00043 -0.00071 2.09836 R19 4.22287 0.00007 0.05053 0.01556 0.06621 4.28907 R20 4.50599 0.00238 -0.00816 -0.00553 -0.01379 4.49220 R21 2.07601 -0.00193 0.00004 -0.00033 -0.00006 2.07595 R22 2.07335 0.00002 -0.00041 0.00072 0.00031 2.07366 R23 2.74781 -0.00064 -0.00032 0.00090 0.00059 2.74839 R24 2.74789 -0.00071 -0.00033 0.00091 0.00056 2.74845 R25 2.59560 -0.00028 -0.00041 0.00040 0.00001 2.59561 R26 2.02398 0.00010 0.00066 -0.00010 0.00057 2.02455 R27 2.66906 -0.00092 -0.00003 0.00062 0.00060 2.66966 R28 2.02397 0.00007 0.00067 -0.00012 0.00054 2.02451 R29 2.66823 -0.00075 0.00026 0.00046 0.00074 2.66897 A1 2.06611 0.00011 -0.00015 -0.00009 -0.00026 2.06585 A2 2.12994 -0.00009 -0.00021 0.00015 -0.00005 2.12989 A3 2.07117 -0.00001 0.00048 -0.00001 0.00048 2.07166 A4 2.11794 0.00011 -0.00077 0.00006 -0.00069 2.11725 A5 2.12182 -0.00012 0.00165 -0.00029 0.00133 2.12315 A6 1.99955 0.00000 -0.00047 -0.00026 -0.00071 1.99884 A7 2.11775 0.00011 -0.00082 0.00003 -0.00078 2.11697 A8 2.12136 -0.00008 0.00171 -0.00035 0.00133 2.12269 A9 1.99961 -0.00002 -0.00045 -0.00024 -0.00068 1.99893 A10 2.06597 0.00010 -0.00016 -0.00011 -0.00029 2.06568 A11 2.07128 -0.00002 0.00046 0.00005 0.00052 2.07180 A12 2.13008 -0.00008 -0.00015 0.00004 -0.00011 2.12998 A13 1.87625 -0.00111 0.00018 -0.00070 -0.00052 1.87573 A14 1.92267 0.00175 -0.00423 0.00102 -0.00316 1.91951 A15 1.97878 -0.00004 0.00000 -0.00005 -0.00003 1.97875 A16 1.83241 -0.00013 -0.00033 0.00079 0.00048 1.83290 A17 1.90935 0.00051 0.00043 -0.00006 0.00037 1.90972 A18 1.93753 -0.00100 0.00386 -0.00094 0.00281 1.94034 A19 2.13869 0.00184 0.00386 0.00397 0.00783 2.14652 A20 1.90173 0.00262 0.00473 0.00069 0.00549 1.90722 A21 0.93045 -0.00078 -0.00398 -0.00035 -0.00440 0.92604 A22 1.97846 0.00006 0.00028 -0.00022 0.00009 1.97855 A23 1.87635 -0.00112 0.00026 -0.00068 -0.00043 1.87593 A24 1.92374 0.00164 -0.00492 0.00116 -0.00370 1.92004 A25 1.90911 0.00051 0.00062 -0.00011 0.00051 1.90963 A26 1.93685 -0.00097 0.00391 -0.00087 0.00292 1.93977 A27 1.83252 -0.00015 -0.00023 0.00079 0.00057 1.83309 A28 2.14959 0.00189 0.00274 0.00325 0.00599 2.15558 A29 1.90251 0.00258 0.00479 0.00116 0.00602 1.90853 A30 0.93241 -0.00079 -0.00363 -0.00048 -0.00420 0.92821 A31 2.03178 -0.00056 -0.00005 -0.00202 -0.00218 2.02959 A32 1.89170 0.00012 0.00114 0.00065 0.00193 1.89362 A33 1.89164 0.00019 0.00037 0.00088 0.00135 1.89299 A34 1.89158 0.00008 -0.00072 0.00022 -0.00048 1.89110 A35 1.89211 0.00001 -0.00065 0.00019 -0.00043 1.89167 A36 1.85763 0.00023 -0.00010 0.00025 -0.00002 1.85761 A37 2.35504 0.00003 0.00092 -0.00050 0.00044 2.35548 A38 1.91560 0.00007 -0.00002 0.00025 0.00016 1.91576 A39 1.94233 0.00009 -0.00093 0.00080 -0.00010 1.94223 A40 2.35518 0.00004 0.00084 -0.00041 0.00046 2.35564 A41 1.91636 -0.00001 -0.00012 0.00019 0.00001 1.91637 A42 1.94279 0.00012 -0.00110 0.00080 -0.00027 1.94253 A43 1.09530 -0.00081 -0.01035 -0.00531 -0.01560 1.07971 A44 1.82115 0.00100 -0.01342 -0.00587 -0.01945 1.80170 A45 1.82623 0.00103 -0.01486 -0.00637 -0.02134 1.80489 A46 1.51901 -0.00047 0.01218 0.00329 0.01545 1.53446 A47 1.58696 0.00135 -0.00312 0.00005 -0.00313 1.58383 A48 1.86642 -0.00013 0.00057 -0.00006 0.00052 1.86694 A49 1.52958 -0.00053 0.01064 0.00254 0.01315 1.54273 A50 1.58775 0.00133 -0.00343 0.00023 -0.00327 1.58448 A51 1.86649 -0.00008 0.00067 -0.00017 0.00051 1.86700 D1 -2.93864 -0.00007 -0.00215 -0.00080 -0.00294 -2.94158 D2 0.53393 -0.00005 -0.00356 0.00102 -0.00254 0.53139 D3 0.00927 -0.00002 -0.00134 -0.00052 -0.00185 0.00741 D4 -2.80136 0.00000 -0.00276 0.00131 -0.00145 -2.80281 D5 -0.00059 0.00002 0.00002 0.00020 0.00022 -0.00037 D6 2.95462 0.00002 0.00086 0.00008 0.00093 2.95555 D7 -2.95513 -0.00003 -0.00068 -0.00009 -0.00077 -2.95590 D8 0.00008 -0.00002 0.00015 -0.00022 -0.00006 0.00002 D9 -0.50805 0.00004 0.00325 -0.00092 0.00231 -0.50575 D10 1.60411 -0.00005 0.00438 -0.00166 0.00271 1.60682 D11 -2.69094 -0.00001 0.00173 -0.00051 0.00129 -2.68966 D12 2.94363 0.00004 0.00201 0.00073 0.00271 2.94634 D13 -1.22740 -0.00006 0.00314 -0.00001 0.00312 -1.22428 D14 0.76074 -0.00001 0.00049 0.00114 0.00169 0.76243 D15 2.94056 0.00001 0.00198 0.00070 0.00267 2.94323 D16 -0.00804 -0.00001 0.00105 0.00082 0.00187 -0.00617 D17 -0.53414 0.00003 0.00348 -0.00141 0.00206 -0.53208 D18 2.80045 0.00001 0.00254 -0.00128 0.00126 2.80170 D19 -1.60136 0.00006 -0.00392 0.00196 -0.00195 -1.60330 D20 2.69442 -0.00007 -0.00148 0.00089 -0.00064 2.69378 D21 0.51123 -0.00009 -0.00325 0.00137 -0.00186 0.50937 D22 1.22811 0.00010 -0.00262 0.00004 -0.00257 1.22554 D23 -0.75931 -0.00003 -0.00018 -0.00103 -0.00126 -0.76057 D24 -2.94249 -0.00005 -0.00195 -0.00055 -0.00248 -2.94497 D25 -1.78489 -0.00146 -0.00217 0.00095 -0.00117 -1.78607 D26 -0.77291 -0.00097 -0.00433 0.00093 -0.00339 -0.77630 D27 2.48306 -0.00093 -0.00023 0.00086 0.00066 2.48373 D28 -2.78814 -0.00043 -0.00239 0.00084 -0.00155 -2.78969 D29 0.42166 -0.00094 -0.00249 0.00095 -0.00149 0.42017 D30 1.43364 -0.00045 -0.00465 0.00093 -0.00371 1.42993 D31 -0.00216 0.00004 0.00001 -0.00019 -0.00018 -0.00234 D32 -2.09576 0.00107 -0.00093 0.00088 -0.00006 -2.09582 D33 2.17365 0.00150 -0.00323 0.00049 -0.00273 2.17092 D34 2.09168 -0.00103 0.00054 -0.00116 -0.00060 2.09108 D35 -0.00192 0.00000 -0.00040 -0.00008 -0.00048 -0.00240 D36 -2.01569 0.00043 -0.00270 -0.00047 -0.00316 -2.01884 D37 -2.17733 -0.00147 0.00259 -0.00077 0.00182 -2.17551 D38 2.01225 -0.00044 0.00165 0.00031 0.00194 2.01419 D39 -0.00152 0.00000 -0.00065 -0.00008 -0.00074 -0.00225 D40 -0.46494 0.00100 0.00576 -0.00027 0.00532 -0.45963 D41 1.26823 0.00155 -0.00660 -0.00563 -0.01206 1.25617 D42 -2.04103 -0.00080 0.00452 0.00193 0.00627 -2.03476 D43 -0.30785 -0.00024 -0.00784 -0.00343 -0.01111 -0.31897 D44 -1.81734 -0.00060 0.00466 -0.00183 0.00280 -1.81454 D45 0.04872 -0.00074 0.00552 -0.00199 0.00349 0.05221 D46 0.22384 -0.00003 0.00632 0.00266 0.00892 0.23276 D47 2.08990 -0.00017 0.00718 0.00249 0.00960 2.09950 D48 1.78094 0.00154 0.00394 -0.00048 0.00339 1.78433 D49 0.76616 0.00105 0.00562 -0.00055 0.00506 0.77123 D50 -0.42550 0.00095 0.00436 -0.00042 0.00389 -0.42161 D51 -1.44028 0.00046 0.00605 -0.00049 0.00556 -1.43472 D52 -2.48634 0.00092 0.00180 -0.00030 0.00146 -2.48488 D53 2.78207 0.00043 0.00349 -0.00037 0.00313 2.78520 D54 0.46743 -0.00098 -0.00663 -0.00002 -0.00648 0.46095 D55 -1.25753 -0.00147 0.00352 0.00459 0.00795 -1.24958 D56 2.03777 0.00073 -0.00429 -0.00112 -0.00522 2.03256 D57 0.31282 0.00024 0.00586 0.00349 0.00921 0.32202 D58 1.82706 0.00070 -0.00471 0.00056 -0.00413 1.82293 D59 -0.03893 0.00089 -0.00545 0.00062 -0.00481 -0.04374 D60 -0.22721 0.00004 -0.00497 -0.00273 -0.00763 -0.23484 D61 -2.09320 0.00024 -0.00571 -0.00267 -0.00831 -2.10151 D62 2.56973 0.00025 0.00901 0.00389 0.01260 2.58233 D63 -2.57784 -0.00026 -0.00659 -0.00368 -0.01001 -2.58784 D64 -1.57686 0.00006 0.00892 0.00327 0.01195 -1.56491 D65 -0.44124 -0.00046 -0.00667 -0.00430 -0.01066 -0.45190 D66 0.43249 0.00049 0.00960 0.00437 0.01365 0.44614 D67 1.56811 -0.00002 -0.00600 -0.00320 -0.00896 1.55915 D68 0.39820 0.00009 0.01304 0.00652 0.01968 0.41788 D69 1.97013 0.00136 0.01346 0.00758 0.02109 1.99122 D70 2.61800 -0.00048 0.01326 0.00459 0.01792 2.63592 D71 -2.09325 0.00080 0.01368 0.00565 0.01933 -2.07393 D72 -1.63325 -0.00031 0.01210 0.00504 0.01717 -1.61608 D73 -0.06132 0.00096 0.01251 0.00610 0.01857 -0.04274 D74 -0.39434 -0.00012 -0.01486 -0.00627 -0.02128 -0.41562 D75 -1.97031 -0.00135 -0.01448 -0.00729 -0.02185 -1.99216 D76 -2.61445 0.00045 -0.01462 -0.00447 -0.01917 -2.63362 D77 2.09277 -0.00079 -0.01424 -0.00549 -0.01974 2.07303 D78 1.63715 0.00024 -0.01340 -0.00495 -0.01838 1.61877 D79 0.06118 -0.00100 -0.01303 -0.00597 -0.01895 0.04223 D80 -0.00454 0.00003 0.00016 0.00013 0.00029 -0.00424 D81 2.69778 0.00050 -0.00132 0.00214 0.00082 2.69859 D82 -2.70255 -0.00055 0.00059 -0.00177 -0.00117 -2.70372 D83 -0.00024 -0.00007 -0.00090 0.00024 -0.00065 -0.00089 D84 -1.57164 0.00083 -0.00127 0.00092 -0.00031 -1.57195 D85 -0.03877 0.00068 0.00882 0.00365 0.01244 -0.02633 D86 1.90209 0.00041 -0.00140 -0.00017 -0.00154 1.90055 D87 -2.84822 0.00027 0.00869 0.00255 0.01121 -2.83701 D88 1.56073 -0.00065 0.00438 -0.00057 0.00378 1.56451 D89 0.03915 -0.00057 -0.00741 -0.00403 -0.01142 0.02773 D90 -1.90990 -0.00031 0.00373 0.00064 0.00436 -1.90554 D91 2.85171 -0.00023 -0.00805 -0.00282 -0.01084 2.84087 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.052506 0.001800 NO RMS Displacement 0.007243 0.001200 NO Predicted change in Energy=-2.109932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.328406 0.900801 0.042088 2 6 0 -1.993449 0.922273 -0.245660 3 6 0 -3.361319 3.287686 -0.254034 4 6 0 -4.046840 2.142947 0.037478 5 1 0 -3.890404 -0.026182 0.098484 6 1 0 -1.440221 0.002295 -0.437505 7 1 0 -3.882251 4.225240 -0.451270 8 1 0 -5.130728 2.118525 0.090539 9 6 0 -1.902835 3.442472 0.085504 10 1 0 -1.842359 3.906576 1.093302 11 1 0 -1.429954 4.178016 -0.598822 12 6 0 -1.132348 2.111202 0.088478 13 1 0 -0.699760 1.937140 1.096928 14 1 0 -0.259134 2.152341 -0.596214 15 6 0 -0.840563 3.152571 -3.081459 16 6 0 -2.988950 2.712234 -2.373541 17 6 0 -2.304642 1.521300 -2.371289 18 1 0 -0.119243 3.568137 -2.364659 19 1 0 -4.020248 2.992601 -2.448386 20 1 0 -2.581732 0.488741 -2.440437 21 1 0 -0.602339 3.287345 -4.144110 22 8 0 -0.981914 1.728719 -2.820867 23 8 0 -2.141715 3.749180 -2.823789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365786 0.000000 3 C 2.405409 2.732456 0.000000 4 C 1.434955 2.405541 1.365776 0.000000 5 H 1.085504 2.148591 3.374303 2.175619 0.000000 6 H 2.145359 1.090516 3.810259 3.406238 2.508284 7 H 3.406177 3.810438 1.090541 2.145206 4.286827 8 H 2.175675 3.374399 2.148599 1.085461 2.477547 9 C 2.914486 2.543478 1.505463 2.507554 3.997769 10 H 3.513982 3.274402 2.122635 3.014115 4.544308 11 H 3.841227 3.322968 2.154469 3.375570 4.920908 12 C 2.507966 1.505555 2.543568 2.915110 3.489324 13 H 3.016035 2.122764 3.276121 3.516779 3.877078 14 H 3.375532 2.154948 3.321092 3.840360 4.291234 15 C 4.584362 3.787496 3.790356 4.585555 5.433050 16 C 3.038385 2.953449 2.227580 2.693739 3.797690 17 C 2.693975 2.230241 2.952872 3.037080 3.318000 18 H 4.817244 3.873422 3.878717 4.819485 5.762625 19 H 3.325167 3.639530 2.310074 2.627192 3.951767 20 H 2.624928 2.313239 3.636235 3.320091 2.902393 21 H 5.536361 4.767249 4.769136 5.537139 6.307966 22 O 3.793150 2.881883 3.831524 4.211352 4.479018 23 O 4.211265 3.828856 2.881675 3.794250 5.084383 6 7 8 9 10 6 H 0.000000 7 H 4.878213 0.000000 8 H 4.286852 2.508087 0.000000 9 C 3.510323 2.195208 3.488861 0.000000 10 H 4.212896 2.578451 3.875053 1.111174 0.000000 11 H 4.178848 2.457186 4.290973 1.110380 1.762681 12 C 2.195207 3.510334 3.998387 1.538161 2.176500 13 H 2.578060 4.214329 4.547439 2.176326 2.276888 14 H 2.458221 4.176709 4.919878 2.197938 2.904893 15 C 4.156238 4.161776 5.434734 3.352927 4.358985 16 C 3.672950 2.604285 3.318342 2.785640 3.841890 17 C 2.606553 3.672412 3.795265 3.144547 4.231623 18 H 4.263112 4.272361 5.765791 3.033197 3.878293 19 H 4.431942 2.350939 2.905738 3.332629 4.257007 20 H 2.356143 4.428268 3.944543 3.945352 4.971476 21 H 5.023198 5.027379 6.309096 4.427752 5.417710 22 O 2.978422 4.501062 5.083393 3.497433 4.561156 23 O 4.497287 2.980762 4.481801 2.935152 3.931666 11 12 13 14 15 11 H 0.000000 12 C 2.198334 0.000000 13 H 2.903494 1.111036 0.000000 14 H 2.339699 1.110405 1.762723 0.000000 15 C 2.749983 3.349342 4.353851 2.741344 0.000000 16 C 2.780038 3.141615 4.229103 3.305188 2.304476 17 C 3.311322 2.787958 3.844099 2.780865 2.304107 18 H 2.282125 3.027692 3.870366 2.269680 1.098545 19 H 3.396427 3.943667 4.970804 4.275811 3.246039 20 H 4.281225 3.335942 4.260590 3.400468 3.246316 21 H 3.747974 4.424819 5.413042 3.740802 1.097334 22 O 3.337256 2.938233 3.933468 2.377172 1.454387 23 O 2.375075 3.490429 4.553543 3.325072 1.454419 16 17 18 19 20 16 C 0.000000 17 C 1.373538 0.000000 18 H 2.994639 2.994253 0.000000 19 H 1.071347 2.261410 3.944121 0.000000 20 H 2.261465 1.071326 3.943637 2.887682 0.000000 21 H 3.026810 3.026490 1.865120 3.826808 3.827882 22 O 2.279385 1.412357 2.082255 3.311739 2.059536 23 O 1.412723 2.279200 2.081819 2.059667 3.312256 21 22 23 21 H 0.000000 22 O 2.079511 0.000000 23 O 2.079956 2.329681 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020669 0.722484 -0.704291 2 6 0 1.144835 1.366612 0.122381 3 6 0 1.148092 -1.365816 0.110328 4 6 0 2.022259 -0.712455 -0.710827 5 1 0 2.580729 1.247842 -1.471527 6 1 0 0.969545 2.439549 0.036920 7 1 0 0.976350 -2.438615 0.016053 8 1 0 2.583425 -1.229678 -1.482707 9 6 0 0.705845 -0.774960 1.422473 10 1 0 1.400453 -1.145993 2.206413 11 1 0 -0.288972 -1.179508 1.704654 12 6 0 0.702248 0.763183 1.428783 13 1 0 1.393180 1.130858 2.217345 14 1 0 -0.295321 1.160170 1.712078 15 6 0 -2.379075 -0.000920 0.361224 16 6 0 -0.655070 -0.684967 -1.006437 17 6 0 -0.656298 0.688569 -1.004629 18 1 0 -2.227088 -0.001992 1.449203 19 1 0 -0.307797 -1.440786 -1.681657 20 1 0 -0.307584 1.446891 -1.676259 21 1 0 -3.420704 -0.001311 0.016041 22 8 0 -1.712226 1.164976 -0.196667 23 8 0 -1.709930 -1.164703 -0.198407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8947563 1.0848129 1.0095386 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 382.7048338308 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001246 0.000366 0.000348 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100987842700E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000060701 -0.000056189 -0.000070864 2 6 0.002969259 -0.006316165 0.021729259 3 6 -0.004109534 0.005871005 0.021824635 4 6 -0.000047259 -0.000015294 -0.000015400 5 1 0.000015690 0.000017225 0.000014447 6 1 0.000059985 0.000014795 -0.000061356 7 1 0.000051414 0.000059617 -0.000085541 8 1 0.000011484 -0.000006049 0.000002833 9 6 0.000078675 0.001751991 -0.000473376 10 1 -0.000222646 -0.000154417 0.000319971 11 1 0.000088397 -0.001339781 -0.000162876 12 6 0.001439730 -0.000785327 -0.000542333 13 1 -0.000216091 -0.000139608 0.000360906 14 1 -0.001132425 0.000654286 -0.000129090 15 6 -0.000315221 -0.000110283 0.000872579 16 6 0.003950676 -0.005444288 -0.021933158 17 6 -0.002797556 0.005982517 -0.021762489 18 1 0.000104788 0.000028946 -0.000708231 19 1 0.000019026 -0.000170352 0.000074560 20 1 -0.000128387 0.000108512 0.000085540 21 1 0.000027226 0.000039375 -0.000044696 22 8 -0.000104371 0.000361747 0.000385366 23 8 0.000196439 -0.000352263 0.000319314 ------------------------------------------------------------------- Cartesian Forces: Max 0.021933158 RMS 0.005522473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020349875 RMS 0.002326228 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -4.37D-05 DEPred=-2.11D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.6258D+00 3.9288D-01 Trust test= 2.07D+00 RLast= 1.31D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00519 0.01937 0.02157 0.02176 Eigenvalues --- 0.02188 0.02231 0.02251 0.02298 0.02466 Eigenvalues --- 0.02843 0.03047 0.03238 0.03669 0.04130 Eigenvalues --- 0.04635 0.04889 0.05529 0.05702 0.06031 Eigenvalues --- 0.06116 0.06183 0.06806 0.07442 0.08495 Eigenvalues --- 0.08647 0.09083 0.11676 0.13950 0.14181 Eigenvalues --- 0.14679 0.15294 0.15661 0.15736 0.15875 Eigenvalues --- 0.16601 0.20327 0.20842 0.22485 0.24026 Eigenvalues --- 0.25562 0.30303 0.30884 0.31922 0.32704 Eigenvalues --- 0.33639 0.33722 0.33739 0.33847 0.34586 Eigenvalues --- 0.34775 0.36869 0.37236 0.38019 0.39534 Eigenvalues --- 0.42759 0.44133 0.45592 0.45760 0.54589 Eigenvalues --- 0.553181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.74326818D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.00287 -0.30019 -2.15872 1.73454 -0.27850 Iteration 1 RMS(Cart)= 0.00727096 RMS(Int)= 0.00011758 Iteration 2 RMS(Cart)= 0.00007543 RMS(Int)= 0.00008833 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008833 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58096 0.00007 0.00019 -0.00074 -0.00055 2.58041 R2 2.71167 0.00032 0.00040 -0.00003 0.00038 2.71205 R3 2.05131 -0.00002 0.00013 -0.00020 -0.00007 2.05124 R4 2.06078 0.00003 0.00058 -0.00031 0.00027 2.06105 R5 2.84509 -0.00009 0.00075 -0.00006 0.00069 2.84577 R6 4.21454 0.02027 0.00000 0.00000 0.00000 4.21454 R7 2.58094 0.00018 0.00006 -0.00048 -0.00041 2.58054 R8 2.06082 0.00004 0.00060 -0.00028 0.00032 2.06114 R9 2.84491 -0.00005 0.00090 -0.00005 0.00085 2.84577 R10 4.20952 0.02035 0.00000 0.00000 0.00000 4.20952 R11 2.05122 -0.00001 0.00010 -0.00015 -0.00005 2.05117 R12 2.09981 0.00021 0.00163 -0.00063 0.00100 2.10082 R13 2.09831 0.00071 -0.00252 0.00058 -0.00199 2.09632 R14 2.90670 0.00101 -0.00148 0.00158 -0.00008 2.90662 R15 4.31259 -0.00011 0.04302 0.00862 0.05182 4.36441 R16 4.48824 0.00249 -0.01688 -0.00521 -0.02221 4.46603 R17 2.09955 0.00027 0.00185 -0.00065 0.00120 2.10075 R18 2.09836 0.00067 -0.00258 0.00053 -0.00213 2.09623 R19 4.28907 -0.00007 0.04818 0.01029 0.05860 4.34767 R20 4.49220 0.00242 -0.02037 -0.00594 -0.02642 4.46578 R21 2.07595 -0.00202 -0.00013 -0.00061 -0.00047 2.07548 R22 2.07366 0.00005 0.00038 0.00025 0.00062 2.07429 R23 2.74839 -0.00087 0.00024 -0.00073 -0.00051 2.74788 R24 2.74845 -0.00090 0.00023 -0.00084 -0.00066 2.74780 R25 2.59561 -0.00050 0.00020 -0.00016 0.00004 2.59565 R26 2.02455 -0.00007 0.00066 -0.00055 0.00011 2.02466 R27 2.66966 -0.00102 -0.00002 -0.00062 -0.00065 2.66901 R28 2.02451 -0.00008 0.00060 -0.00053 0.00007 2.02458 R29 2.66897 -0.00095 0.00015 -0.00053 -0.00037 2.66859 A1 2.06585 0.00017 -0.00023 0.00048 0.00023 2.06608 A2 2.12989 -0.00008 -0.00022 0.00001 -0.00020 2.12969 A3 2.07166 -0.00008 0.00063 -0.00042 0.00022 2.07188 A4 2.11725 0.00015 -0.00009 0.00022 0.00014 2.11739 A5 2.12315 -0.00018 0.00160 -0.00008 0.00149 2.12464 A6 1.99884 0.00004 -0.00123 0.00029 -0.00093 1.99791 A7 2.11697 0.00018 -0.00025 0.00049 0.00025 2.11722 A8 2.12269 -0.00020 0.00172 -0.00022 0.00147 2.12416 A9 1.99893 0.00003 -0.00128 0.00031 -0.00096 1.99797 A10 2.06568 0.00015 -0.00017 0.00040 0.00022 2.06590 A11 2.07180 -0.00008 0.00072 -0.00057 0.00016 2.07196 A12 2.12998 -0.00006 -0.00027 0.00003 -0.00023 2.12975 A13 1.87573 -0.00109 -0.00240 0.00086 -0.00150 1.87422 A14 1.91951 0.00174 -0.00160 0.00001 -0.00156 1.91796 A15 1.97875 0.00002 -0.00009 -0.00001 -0.00008 1.97867 A16 1.83290 -0.00012 0.00446 0.00079 0.00527 1.83817 A17 1.90972 0.00051 0.00034 0.00030 0.00060 1.91033 A18 1.94034 -0.00109 -0.00041 -0.00180 -0.00228 1.93806 A19 2.14652 0.00187 0.01054 0.00406 0.01460 2.16111 A20 1.90722 0.00254 0.00637 0.00116 0.00764 1.91487 A21 0.92604 -0.00081 -0.00158 -0.00043 -0.00213 0.92392 A22 1.97855 0.00005 0.00025 -0.00004 0.00024 1.97879 A23 1.87593 -0.00109 -0.00267 0.00115 -0.00148 1.87444 A24 1.92004 0.00170 -0.00205 -0.00023 -0.00223 1.91780 A25 1.90963 0.00051 0.00057 0.00025 0.00078 1.91041 A26 1.93977 -0.00107 -0.00022 -0.00176 -0.00208 1.93770 A27 1.83309 -0.00014 0.00438 0.00081 0.00520 1.83830 A28 2.15558 0.00187 0.00888 0.00351 0.01238 2.16796 A29 1.90853 0.00253 0.00669 0.00154 0.00837 1.91689 A30 0.92821 -0.00082 -0.00164 -0.00052 -0.00230 0.92591 A31 2.02959 -0.00057 -0.00272 -0.00102 -0.00384 2.02575 A32 1.89362 0.00015 0.00210 0.00024 0.00245 1.89608 A33 1.89299 0.00020 0.00217 0.00038 0.00266 1.89565 A34 1.89110 0.00004 -0.00049 -0.00016 -0.00063 1.89046 A35 1.89167 0.00000 -0.00059 -0.00029 -0.00088 1.89079 A36 1.85761 0.00025 -0.00031 0.00105 0.00057 1.85818 A37 2.35548 0.00004 -0.00137 0.00048 -0.00086 2.35462 A38 1.91576 0.00005 0.00001 0.00022 0.00016 1.91592 A39 1.94223 0.00007 0.00214 -0.00038 0.00180 1.94403 A40 2.35564 0.00005 -0.00136 0.00060 -0.00073 2.35491 A41 1.91637 0.00001 -0.00016 0.00018 -0.00004 1.91633 A42 1.94253 0.00009 0.00187 -0.00023 0.00167 1.94419 A43 1.07971 -0.00071 -0.01383 -0.00399 -0.01784 1.06187 A44 1.80170 0.00103 -0.01867 -0.00444 -0.02323 1.77847 A45 1.80489 0.00105 -0.01995 -0.00486 -0.02489 1.77999 A46 1.53446 -0.00048 0.01184 0.00268 0.01449 1.54894 A47 1.58383 0.00142 -0.00096 0.00138 0.00039 1.58422 A48 1.86694 -0.00014 0.00070 -0.00058 0.00008 1.86702 A49 1.54273 -0.00051 0.00952 0.00210 0.01157 1.55430 A50 1.58448 0.00142 -0.00078 0.00115 0.00035 1.58483 A51 1.86700 -0.00013 0.00070 -0.00055 0.00011 1.86711 D1 -2.94158 0.00000 -0.00233 0.00068 -0.00166 -2.94323 D2 0.53139 -0.00003 -0.00311 -0.00093 -0.00405 0.52734 D3 0.00741 0.00003 -0.00118 0.00109 -0.00010 0.00732 D4 -2.80281 0.00000 -0.00196 -0.00051 -0.00248 -2.80529 D5 -0.00037 0.00001 -0.00039 0.00063 0.00024 -0.00013 D6 2.95555 0.00001 0.00124 -0.00016 0.00108 2.95664 D7 -2.95590 -0.00001 -0.00141 0.00018 -0.00123 -2.95712 D8 0.00002 -0.00001 0.00022 -0.00060 -0.00038 -0.00036 D9 -0.50575 0.00005 0.00324 0.00056 0.00380 -0.50194 D10 1.60682 -0.00003 0.00228 0.00165 0.00391 1.61073 D11 -2.68966 0.00008 0.00497 0.00311 0.00811 -2.68155 D12 2.94634 0.00000 0.00235 -0.00093 0.00142 2.94775 D13 -1.22428 -0.00008 0.00139 0.00015 0.00152 -1.22276 D14 0.76243 0.00003 0.00408 0.00161 0.00572 0.76815 D15 2.94323 -0.00003 0.00294 -0.00199 0.00096 2.94420 D16 -0.00617 -0.00003 0.00115 -0.00111 0.00004 -0.00613 D17 -0.53208 0.00003 0.00340 0.00016 0.00357 -0.52851 D18 2.80170 0.00002 0.00161 0.00104 0.00265 2.80436 D19 -1.60330 0.00002 -0.00147 -0.00172 -0.00317 -1.60647 D20 2.69378 -0.00014 -0.00464 -0.00312 -0.00778 2.68599 D21 0.50937 -0.00008 -0.00276 -0.00074 -0.00350 0.50588 D22 1.22554 0.00011 -0.00090 0.00034 -0.00054 1.22499 D23 -0.76057 -0.00005 -0.00407 -0.00107 -0.00516 -0.76573 D24 -2.94497 0.00000 -0.00219 0.00131 -0.00087 -2.94585 D25 -1.78607 -0.00142 -0.00128 0.00217 0.00091 -1.78516 D26 -0.77630 -0.00099 0.00033 0.00231 0.00267 -0.77363 D27 2.48373 -0.00092 -0.00020 0.00074 0.00059 2.48432 D28 -2.78969 -0.00048 0.00141 0.00088 0.00236 -2.78733 D29 0.42017 -0.00090 -0.00294 0.00083 -0.00203 0.41813 D30 1.42993 -0.00046 -0.00133 0.00097 -0.00026 1.42967 D31 -0.00234 0.00001 -0.00039 0.00027 -0.00011 -0.00246 D32 -2.09582 0.00101 0.00243 -0.00134 0.00107 -2.09475 D33 2.17092 0.00148 -0.00310 -0.00146 -0.00454 2.16638 D34 2.09108 -0.00100 -0.00325 0.00158 -0.00165 2.08943 D35 -0.00240 0.00000 -0.00043 -0.00004 -0.00047 -0.00287 D36 -2.01884 0.00047 -0.00597 -0.00016 -0.00607 -2.02492 D37 -2.17551 -0.00146 0.00214 0.00169 0.00381 -2.17170 D38 2.01419 -0.00047 0.00496 0.00008 0.00500 2.01919 D39 -0.00225 0.00001 -0.00058 -0.00005 -0.00061 -0.00286 D40 -0.45963 0.00089 0.00589 -0.00055 0.00516 -0.45447 D41 1.25617 0.00146 -0.00976 -0.00450 -0.01404 1.24213 D42 -2.03476 -0.00076 0.00583 0.00113 0.00671 -2.02805 D43 -0.31897 -0.00020 -0.00982 -0.00282 -0.01249 -0.33145 D44 -1.81454 -0.00070 -0.00088 -0.00204 -0.00301 -1.81755 D45 0.05221 -0.00087 -0.00020 -0.00261 -0.00281 0.04939 D46 0.23276 -0.00006 0.00803 0.00226 0.01017 0.24293 D47 2.09950 -0.00023 0.00871 0.00169 0.01037 2.10987 D48 1.78433 0.00145 0.00351 -0.00197 0.00153 1.78587 D49 0.77123 0.00101 0.00176 -0.00221 -0.00048 0.77075 D50 -0.42161 0.00089 0.00492 -0.00044 0.00441 -0.41720 D51 -1.43472 0.00045 0.00317 -0.00068 0.00240 -1.43232 D52 -2.48488 0.00091 0.00186 -0.00030 0.00151 -2.48337 D53 2.78520 0.00047 0.00011 -0.00055 -0.00050 2.78470 D54 0.46095 -0.00088 -0.00686 0.00036 -0.00634 0.45461 D55 -1.24958 -0.00142 0.00675 0.00365 0.01017 -1.23941 D56 2.03256 0.00075 -0.00509 -0.00044 -0.00529 2.02726 D57 0.32202 0.00022 0.00851 0.00285 0.01122 0.33324 D58 1.82293 0.00072 -0.00051 0.00107 0.00063 1.82356 D59 -0.04374 0.00091 -0.00119 0.00169 0.00049 -0.04325 D60 -0.23484 0.00006 -0.00713 -0.00229 -0.00932 -0.24416 D61 -2.10151 0.00024 -0.00781 -0.00167 -0.00946 -2.11097 D62 2.58233 0.00021 0.01115 0.00277 0.01365 2.59598 D63 -2.58784 -0.00022 -0.00896 -0.00274 -0.01141 -2.59926 D64 -1.56491 -0.00003 0.01024 0.00202 0.01203 -1.55288 D65 -0.45190 -0.00046 -0.00987 -0.00349 -0.01303 -0.46493 D66 0.44614 0.00045 0.01212 0.00358 0.01541 0.46155 D67 1.55915 0.00002 -0.00799 -0.00193 -0.00964 1.54951 D68 0.41788 0.00007 0.01795 0.00531 0.02338 0.44127 D69 1.99122 0.00141 0.02054 0.00760 0.02821 2.01943 D70 2.63592 -0.00052 0.01564 0.00409 0.01980 2.65572 D71 -2.07393 0.00082 0.01823 0.00638 0.02462 -2.04930 D72 -1.61608 -0.00037 0.01454 0.00421 0.01875 -1.59733 D73 -0.04274 0.00097 0.01713 0.00650 0.02358 -0.01917 D74 -0.41562 -0.00006 -0.01912 -0.00513 -0.02435 -0.43997 D75 -1.99216 -0.00139 -0.02120 -0.00698 -0.02824 -2.02040 D76 -2.63362 0.00052 -0.01678 -0.00391 -0.02074 -2.65436 D77 2.07303 -0.00081 -0.01886 -0.00577 -0.02464 2.04839 D78 1.61877 0.00034 -0.01576 -0.00412 -0.01987 1.59891 D79 0.04223 -0.00098 -0.01783 -0.00598 -0.02376 0.01847 D80 -0.00424 0.00001 0.00017 0.00019 0.00036 -0.00389 D81 2.69859 0.00050 0.00178 0.00178 0.00354 2.70214 D82 -2.70372 -0.00051 -0.00282 -0.00069 -0.00349 -2.70722 D83 -0.00089 -0.00002 -0.00121 0.00090 -0.00031 -0.00120 D84 -1.57195 0.00075 0.00235 0.00073 0.00309 -1.56886 D85 -0.02633 0.00064 0.01206 0.00327 0.01530 -0.01103 D86 1.90055 0.00036 0.00093 -0.00012 0.00083 1.90138 D87 -2.83701 0.00026 0.01065 0.00242 0.01304 -2.82397 D88 1.56451 -0.00068 0.00193 -0.00147 0.00045 1.56496 D89 0.02773 -0.00061 -0.01016 -0.00470 -0.01482 0.01292 D90 -1.90554 -0.00032 0.00240 -0.00008 0.00229 -1.90325 D91 2.84087 -0.00025 -0.00969 -0.00331 -0.01297 2.82789 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.052800 0.001800 NO RMS Displacement 0.007267 0.001200 NO Predicted change in Energy=-1.099435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331138 0.899145 0.040739 2 6 0 -1.995433 0.920497 -0.242122 3 6 0 -3.362931 3.286698 -0.251302 4 6 0 -4.049347 2.141653 0.035859 5 1 0 -3.893271 -0.027852 0.094812 6 1 0 -1.441430 0.000441 -0.432171 7 1 0 -3.882983 4.225088 -0.447804 8 1 0 -5.133354 2.117612 0.086043 9 6 0 -1.904015 3.441205 0.088509 10 1 0 -1.845191 3.905426 1.096937 11 1 0 -1.431793 4.172716 -0.598881 12 6 0 -1.134008 2.109709 0.091814 13 1 0 -0.701953 1.934283 1.100955 14 1 0 -0.264810 2.150988 -0.596145 15 6 0 -0.839349 3.154423 -3.088526 16 6 0 -2.984220 2.715270 -2.370774 17 6 0 -2.299264 1.524685 -2.367355 18 1 0 -0.103502 3.579237 -2.392599 19 1 0 -4.015882 2.994178 -2.446898 20 1 0 -2.576470 0.492134 -2.436754 21 1 0 -0.620069 3.277878 -4.156957 22 8 0 -0.974992 1.733477 -2.811092 23 8 0 -2.135950 3.753272 -2.815528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365495 0.000000 3 C 2.405557 2.732955 0.000000 4 C 1.435157 2.405631 1.365560 0.000000 5 H 1.085468 2.148181 3.374507 2.175911 0.000000 6 H 2.145300 1.090660 3.811084 3.406622 2.507995 7 H 3.406627 3.811230 1.090708 2.145299 4.287428 8 H 2.175936 3.374511 2.148245 1.085434 2.478084 9 C 2.915653 2.543943 1.505915 2.508796 3.998942 10 H 3.515867 3.274974 2.122289 3.015806 4.546379 11 H 3.838345 3.319925 2.152936 3.373381 4.917810 12 C 2.509074 1.505918 2.543841 2.916051 3.490373 13 H 3.017977 2.122430 3.276954 3.518875 3.879022 14 H 3.372699 2.152788 3.317695 3.836956 4.288414 15 C 4.592123 3.798549 3.799448 4.592556 5.439390 16 C 3.038759 2.954669 2.227580 2.693588 3.798711 17 C 2.693507 2.230241 2.951907 3.036261 3.318659 18 H 4.849914 3.908050 3.910833 4.851160 5.793156 19 H 3.323609 3.639149 2.309232 2.625262 3.950695 20 H 2.621670 2.310305 3.633773 3.317242 2.900548 21 H 5.534340 4.772296 4.772578 5.534497 6.302320 22 O 3.792159 2.881292 3.829787 4.209917 4.479164 23 O 4.211031 3.829724 2.880699 3.793259 5.084797 6 7 8 9 10 6 H 0.000000 7 H 4.879454 0.000000 8 H 4.287337 2.507962 0.000000 9 C 3.510548 2.195090 3.490062 0.000000 10 H 4.213086 2.577015 3.876880 1.111705 0.000000 11 H 4.175615 2.456400 4.288837 1.109327 1.765825 12 C 2.195012 3.510396 3.999357 1.538117 2.177304 13 H 2.576247 4.214902 4.549832 2.177341 2.278686 14 H 2.456862 4.173137 4.916219 2.195541 2.905543 15 C 4.167292 4.169346 5.439792 3.362932 4.369648 16 C 3.675415 2.604830 3.318421 2.782427 3.839125 17 C 2.608473 3.672196 3.795100 3.140150 4.227934 18 H 4.294311 4.299283 5.794775 3.068680 3.913661 19 H 4.432763 2.351420 2.903945 3.329880 4.254531 20 H 2.355511 4.426945 3.942631 3.940326 4.967122 21 H 5.028941 5.030072 6.302301 4.438375 5.431218 22 O 2.979973 4.499963 5.082609 3.491003 4.554920 23 O 4.499610 2.980076 4.480951 2.929951 3.926203 11 12 13 14 15 11 H 0.000000 12 C 2.195845 0.000000 13 H 2.903909 1.111671 0.000000 14 H 2.334361 1.109277 1.765843 0.000000 15 C 2.754314 3.360478 4.365704 2.747534 0.000000 16 C 2.770160 3.139160 4.227480 3.295893 2.304017 17 C 3.300315 2.783448 3.840358 2.769196 2.303799 18 H 2.309546 3.064925 3.907549 2.300688 1.098296 19 H 3.388456 3.941134 4.969181 4.266942 3.244646 20 H 4.270216 3.330300 4.255466 3.388718 3.245023 21 H 3.757597 4.436305 5.427484 3.751729 1.097665 22 O 3.324520 2.931501 3.926702 2.363190 1.454117 23 O 2.363323 3.486807 4.550155 3.315741 1.454071 16 17 18 19 20 16 C 0.000000 17 C 1.373561 0.000000 18 H 3.007566 3.007191 0.000000 19 H 1.071406 2.261087 3.956256 0.000000 20 H 2.261182 1.071363 3.955720 2.886561 0.000000 21 H 3.015988 3.015967 1.862959 3.812654 3.814049 22 O 2.279209 1.412159 2.083618 3.311950 2.060532 23 O 1.412380 2.279064 2.083268 2.060644 3.312483 21 22 23 21 H 0.000000 22 O 2.079062 0.000000 23 O 2.079260 2.329682 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022635 0.719487 -0.706202 2 6 0 1.148848 1.366712 0.119734 3 6 0 1.149020 -1.366237 0.114319 4 6 0 2.022735 -0.715667 -0.709169 5 1 0 2.583269 1.242548 -1.474536 6 1 0 0.975756 2.440032 0.032770 7 1 0 0.976702 -2.439412 0.023511 8 1 0 2.583124 -1.235530 -1.479801 9 6 0 0.703790 -0.771488 1.424214 10 1 0 1.397287 -1.142105 2.210086 11 1 0 -0.293258 -1.171466 1.700836 12 6 0 0.701898 0.766626 1.426609 13 1 0 1.392182 1.136569 2.215571 14 1 0 -0.297015 1.162891 1.701643 15 6 0 -2.388107 0.000801 0.350413 16 6 0 -0.654670 -0.687016 -1.002584 17 6 0 -0.654292 0.686545 -1.002778 18 1 0 -2.265917 0.001378 1.441890 19 1 0 -0.306660 -1.443611 -1.676648 20 1 0 -0.303362 1.442947 -1.675477 21 1 0 -3.421660 0.000713 -0.019231 22 8 0 -1.708227 1.165244 -0.193915 23 8 0 -1.708221 -1.164436 -0.192079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8972892 1.0843387 1.0083500 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 382.7035668386 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001161 0.000595 0.000341 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101420450757E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000012574 -0.000005189 0.000093619 2 6 0.003082105 -0.006271661 0.021766225 3 6 -0.004019375 0.005970278 0.021806553 4 6 -0.000004032 -0.000009359 0.000063249 5 1 -0.000026589 0.000021719 0.000018320 6 1 -0.000001614 0.000039290 -0.000050212 7 1 0.000040791 -0.000017155 -0.000039512 8 1 0.000001790 -0.000036178 0.000021825 9 6 -0.000552186 0.001275125 0.000056308 10 1 -0.000043810 -0.000161751 -0.000061428 11 1 0.000360341 -0.000750260 -0.000182139 12 6 0.000798095 -0.001117297 0.000037216 13 1 -0.000164975 0.000042364 -0.000059379 14 1 -0.000419272 0.000651138 -0.000170468 15 6 0.000078355 0.000075009 0.000624325 16 6 0.003880261 -0.005855628 -0.021883861 17 6 -0.003091472 0.006097091 -0.021925523 18 1 -0.000207088 -0.000137338 -0.000409465 19 1 0.000090469 -0.000071933 0.000051305 20 1 -0.000022284 0.000114425 0.000011167 21 1 0.000078593 0.000049839 -0.000121210 22 8 0.000030378 0.000169063 0.000211751 23 8 0.000098945 -0.000071593 0.000141333 ------------------------------------------------------------------- Cartesian Forces: Max 0.021925523 RMS 0.005532110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020606065 RMS 0.002354299 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -4.33D-05 DEPred=-1.10D-05 R= 3.93D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.6258D+00 4.2182D-01 Trust test= 3.93D+00 RLast= 1.41D-01 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00135 0.00500 0.01916 0.02152 0.02178 Eigenvalues --- 0.02190 0.02228 0.02255 0.02297 0.02464 Eigenvalues --- 0.02523 0.03093 0.03267 0.03673 0.04111 Eigenvalues --- 0.04702 0.04884 0.05074 0.05576 0.05732 Eigenvalues --- 0.06075 0.06094 0.06567 0.06809 0.08504 Eigenvalues --- 0.08655 0.09074 0.11570 0.13972 0.14148 Eigenvalues --- 0.14709 0.15224 0.15665 0.15733 0.15941 Eigenvalues --- 0.16624 0.20330 0.20779 0.22050 0.23922 Eigenvalues --- 0.25645 0.30314 0.30747 0.31979 0.32804 Eigenvalues --- 0.33620 0.33722 0.33738 0.33848 0.34650 Eigenvalues --- 0.34779 0.36064 0.37233 0.38574 0.38981 Eigenvalues --- 0.40608 0.44127 0.45241 0.45755 0.54715 Eigenvalues --- 0.548791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.42361550D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85812 -0.83558 -1.26779 1.82123 -0.57598 Iteration 1 RMS(Cart)= 0.00264071 RMS(Int)= 0.00010785 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010736 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58041 0.00014 -0.00063 0.00059 -0.00004 2.58037 R2 2.71205 0.00021 -0.00004 0.00036 0.00029 2.71235 R3 2.05124 0.00000 -0.00022 0.00022 0.00000 2.05124 R4 2.06105 -0.00003 -0.00002 -0.00003 -0.00005 2.06100 R5 2.84577 -0.00021 -0.00003 0.00006 0.00004 2.84582 R6 4.21454 0.02053 0.00000 0.00000 0.00000 4.21454 R7 2.58054 0.00015 -0.00060 0.00065 0.00004 2.58058 R8 2.06114 -0.00003 -0.00001 -0.00006 -0.00007 2.06107 R9 2.84577 -0.00020 0.00008 0.00005 0.00014 2.84590 R10 4.20952 0.02061 0.00000 0.00000 0.00000 4.20951 R11 2.05117 0.00000 -0.00022 0.00025 0.00003 2.05120 R12 2.10082 -0.00013 0.00028 -0.00077 -0.00049 2.10033 R13 2.09632 0.00113 -0.00166 0.00034 -0.00122 2.09510 R14 2.90662 0.00104 0.00140 0.00084 0.00254 2.90916 R15 4.36441 -0.00009 0.00350 -0.00097 0.00240 4.36681 R16 4.46603 0.00257 -0.01414 -0.00479 -0.01884 4.44720 R17 2.10075 -0.00012 0.00051 -0.00090 -0.00039 2.10036 R18 2.09623 0.00120 -0.00169 0.00038 -0.00120 2.09503 R19 4.34767 -0.00007 0.00577 -0.00042 0.00523 4.35290 R20 4.46578 0.00255 -0.01516 -0.00523 -0.02027 4.44551 R21 2.07548 -0.00207 -0.00058 -0.00108 -0.00195 2.07352 R22 2.07429 0.00014 0.00081 0.00012 0.00093 2.07521 R23 2.74788 -0.00073 -0.00025 0.00000 -0.00030 2.74759 R24 2.74780 -0.00071 -0.00041 0.00004 -0.00038 2.74741 R25 2.59565 -0.00049 0.00037 -0.00043 -0.00007 2.59558 R26 2.02466 -0.00011 -0.00048 0.00008 -0.00040 2.02427 R27 2.66901 -0.00067 -0.00065 0.00077 0.00011 2.66912 R28 2.02458 -0.00011 -0.00051 0.00008 -0.00043 2.02415 R29 2.66859 -0.00071 -0.00059 0.00084 0.00024 2.66883 A1 2.06608 0.00017 0.00033 -0.00004 0.00033 2.06641 A2 2.12969 -0.00004 -0.00002 0.00018 0.00015 2.12983 A3 2.07188 -0.00012 -0.00020 -0.00030 -0.00051 2.07137 A4 2.11739 0.00012 0.00069 0.00005 0.00071 2.11810 A5 2.12464 -0.00022 -0.00024 -0.00030 -0.00049 2.12415 A6 1.99791 0.00008 -0.00032 0.00018 -0.00016 1.99775 A7 2.11722 0.00015 0.00088 0.00002 0.00087 2.11809 A8 2.12416 -0.00024 -0.00031 -0.00022 -0.00049 2.12367 A9 1.99797 0.00009 -0.00035 0.00013 -0.00023 1.99774 A10 2.06590 0.00016 0.00030 0.00004 0.00037 2.06627 A11 2.07196 -0.00012 -0.00029 -0.00023 -0.00053 2.07143 A12 2.12975 -0.00004 -0.00009 0.00027 0.00017 2.12991 A13 1.87422 -0.00104 -0.00135 0.00099 -0.00036 1.87386 A14 1.91796 0.00176 0.00237 -0.00012 0.00213 1.92009 A15 1.97867 0.00006 -0.00016 0.00003 -0.00016 1.97851 A16 1.83817 -0.00025 0.00463 0.00016 0.00477 1.84293 A17 1.91033 0.00053 0.00013 0.00002 0.00014 1.91046 A18 1.93806 -0.00108 -0.00514 -0.00100 -0.00596 1.93210 A19 2.16111 0.00182 0.00884 0.00215 0.01097 2.17208 A20 1.91487 0.00247 0.00254 0.00198 0.00440 1.91926 A21 0.92392 -0.00080 0.00152 0.00039 0.00201 0.92593 A22 1.97879 0.00001 -0.00007 0.00000 -0.00011 1.97867 A23 1.87444 -0.00102 -0.00134 0.00095 -0.00038 1.87406 A24 1.91780 0.00180 0.00220 -0.00003 0.00207 1.91987 A25 1.91041 0.00053 0.00013 0.00004 0.00016 1.91057 A26 1.93770 -0.00108 -0.00499 -0.00104 -0.00585 1.93185 A27 1.83830 -0.00027 0.00451 0.00016 0.00464 1.84294 A28 2.16796 0.00178 0.00798 0.00197 0.00993 2.17789 A29 1.91689 0.00248 0.00305 0.00178 0.00471 1.92160 A30 0.92591 -0.00081 0.00112 0.00038 0.00162 0.92754 A31 2.02575 -0.00052 -0.00305 0.00057 -0.00233 2.02342 A32 1.89608 0.00012 0.00104 -0.00023 0.00062 1.89670 A33 1.89565 0.00013 0.00181 -0.00023 0.00146 1.89711 A34 1.89046 0.00003 0.00004 0.00020 0.00024 1.89070 A35 1.89079 0.00004 -0.00026 0.00022 -0.00008 1.89072 A36 1.85818 0.00026 0.00071 -0.00064 0.00028 1.85846 A37 2.35462 0.00014 -0.00137 0.00033 -0.00108 2.35354 A38 1.91592 0.00004 0.00019 -0.00022 0.00003 1.91595 A39 1.94403 -0.00004 0.00213 -0.00032 0.00179 1.94581 A40 2.35491 0.00014 -0.00119 0.00027 -0.00095 2.35396 A41 1.91633 0.00004 0.00009 -0.00023 -0.00008 1.91625 A42 1.94419 -0.00003 0.00219 -0.00039 0.00178 1.94597 A43 1.06187 -0.00060 -0.00603 -0.00058 -0.00672 1.05515 A44 1.77847 0.00112 -0.00786 -0.00088 -0.00856 1.76991 A45 1.77999 0.00111 -0.00802 -0.00094 -0.00885 1.77115 A46 1.54894 -0.00049 0.00174 0.00078 0.00253 1.55147 A47 1.58422 0.00143 0.00285 -0.00033 0.00261 1.58683 A48 1.86702 -0.00015 -0.00056 0.00055 -0.00004 1.86698 A49 1.55430 -0.00050 0.00065 0.00045 0.00114 1.55544 A50 1.58483 0.00144 0.00295 -0.00045 0.00259 1.58742 A51 1.86711 -0.00017 -0.00057 0.00057 -0.00003 1.86708 D1 -2.94323 0.00003 0.00024 0.00078 0.00100 -2.94223 D2 0.52734 0.00006 -0.00020 0.00101 0.00079 0.52813 D3 0.00732 0.00002 0.00096 -0.00022 0.00073 0.00805 D4 -2.80529 0.00004 0.00052 0.00001 0.00052 -2.80477 D5 -0.00013 0.00000 0.00046 -0.00066 -0.00020 -0.00033 D6 2.95664 0.00000 0.00001 -0.00018 -0.00015 2.95648 D7 -2.95712 0.00001 -0.00025 0.00025 -0.00001 -2.95713 D8 -0.00036 0.00001 -0.00069 0.00074 0.00004 -0.00032 D9 -0.50194 -0.00001 0.00007 -0.00062 -0.00052 -0.50246 D10 1.61073 -0.00004 -0.00074 0.00009 -0.00065 1.61008 D11 -2.68155 0.00000 0.00498 0.00077 0.00566 -2.67588 D12 2.94775 0.00000 -0.00052 -0.00039 -0.00088 2.94688 D13 -1.22276 -0.00003 -0.00133 0.00031 -0.00101 -1.22376 D14 0.76815 0.00001 0.00439 0.00100 0.00531 0.77346 D15 2.94420 -0.00002 -0.00121 0.00022 -0.00098 2.94322 D16 -0.00613 -0.00001 -0.00073 -0.00023 -0.00095 -0.00708 D17 -0.52851 -0.00004 -0.00048 -0.00001 -0.00048 -0.52899 D18 2.80436 -0.00003 0.00000 -0.00046 -0.00045 2.80390 D19 -1.60647 0.00003 0.00098 -0.00038 0.00059 -1.60588 D20 2.68599 0.00000 -0.00495 -0.00104 -0.00591 2.68008 D21 0.50588 0.00001 0.00009 0.00035 0.00041 0.50628 D22 1.22499 0.00002 0.00188 -0.00061 0.00126 1.22626 D23 -0.76573 -0.00001 -0.00405 -0.00127 -0.00524 -0.77097 D24 -2.94585 0.00000 0.00100 0.00012 0.00108 -2.94477 D25 -1.78516 -0.00148 0.00259 -0.00088 0.00165 -1.78351 D26 -0.77363 -0.00103 0.00589 0.00072 0.00663 -0.76699 D27 2.48432 -0.00097 0.00061 -0.00206 -0.00149 2.48282 D28 -2.78733 -0.00052 0.00392 -0.00046 0.00349 -2.78384 D29 0.41813 -0.00088 0.00036 -0.00165 -0.00133 0.41680 D30 1.42967 -0.00044 0.00367 -0.00005 0.00365 1.43332 D31 -0.00246 -0.00001 0.00004 -0.00005 -0.00001 -0.00246 D32 -2.09475 0.00091 0.00169 -0.00128 0.00044 -2.09432 D33 2.16638 0.00155 -0.00103 -0.00091 -0.00193 2.16445 D34 2.08943 -0.00092 -0.00170 0.00125 -0.00048 2.08895 D35 -0.00287 0.00000 -0.00005 0.00001 -0.00004 -0.00291 D36 -2.02492 0.00064 -0.00277 0.00038 -0.00240 -2.02732 D37 -2.17170 -0.00154 0.00107 0.00087 0.00195 -2.16975 D38 2.01919 -0.00062 0.00273 -0.00036 0.00239 2.02158 D39 -0.00286 0.00002 0.00001 0.00001 0.00003 -0.00283 D40 -0.45447 0.00085 -0.00051 0.00174 0.00147 -0.45300 D41 1.24213 0.00145 -0.00592 0.00104 -0.00505 1.23707 D42 -2.02805 -0.00076 0.00159 0.00029 0.00210 -2.02595 D43 -0.33145 -0.00016 -0.00381 -0.00041 -0.00442 -0.33587 D44 -1.81755 -0.00075 -0.00625 -0.00117 -0.00741 -1.82496 D45 0.04939 -0.00094 -0.00689 -0.00059 -0.00746 0.04194 D46 0.24293 -0.00012 0.00314 0.00021 0.00342 0.24635 D47 2.10987 -0.00032 0.00249 0.00079 0.00337 2.11324 D48 1.78587 0.00144 -0.00204 0.00097 -0.00098 1.78489 D49 0.77075 0.00099 -0.00517 -0.00052 -0.00572 0.76503 D50 -0.41720 0.00087 0.00008 0.00176 0.00190 -0.41530 D51 -1.43232 0.00042 -0.00305 0.00027 -0.00284 -1.43516 D52 -2.48337 0.00096 -0.00018 0.00215 0.00204 -2.48132 D53 2.78470 0.00051 -0.00331 0.00066 -0.00270 2.78200 D54 0.45461 -0.00085 0.00024 -0.00180 -0.00181 0.45280 D55 -1.23941 -0.00146 0.00528 -0.00121 0.00424 -1.23517 D56 2.02726 0.00079 -0.00070 -0.00049 -0.00142 2.02584 D57 0.33324 0.00018 0.00434 0.00010 0.00463 0.33787 D58 1.82356 0.00070 0.00445 0.00130 0.00575 1.82931 D59 -0.04325 0.00088 0.00509 0.00074 0.00581 -0.03744 D60 -0.24416 0.00011 -0.00350 0.00001 -0.00357 -0.24773 D61 -2.11097 0.00029 -0.00287 -0.00055 -0.00351 -2.11448 D62 2.59598 0.00017 0.00369 0.00068 0.00475 2.60073 D63 -2.59926 -0.00017 -0.00384 -0.00015 -0.00434 -2.60359 D64 -1.55288 -0.00006 0.00240 0.00117 0.00390 -1.54897 D65 -0.46493 -0.00040 -0.00513 0.00034 -0.00518 -0.47011 D66 0.46155 0.00038 0.00476 0.00016 0.00535 0.46690 D67 1.54951 0.00004 -0.00277 -0.00067 -0.00374 1.54577 D68 0.44127 -0.00001 0.00835 0.00028 0.00850 0.44977 D69 2.01943 0.00134 0.01191 0.00015 0.01200 2.03143 D70 2.65572 -0.00055 0.00526 0.00097 0.00616 2.66188 D71 -2.04930 0.00080 0.00882 0.00085 0.00966 -2.03964 D72 -1.59733 -0.00036 0.00535 0.00100 0.00634 -1.59099 D73 -0.01917 0.00099 0.00891 0.00088 0.00984 -0.00933 D74 -0.43997 0.00003 -0.00773 -0.00064 -0.00818 -0.44816 D75 -2.02040 -0.00132 -0.01105 -0.00030 -0.01124 -2.03165 D76 -2.65436 0.00056 -0.00495 -0.00135 -0.00619 -2.66055 D77 2.04839 -0.00079 -0.00827 -0.00100 -0.00925 2.03914 D78 1.59891 0.00038 -0.00523 -0.00136 -0.00658 1.59233 D79 0.01847 -0.00098 -0.00856 -0.00102 -0.00964 0.00884 D80 -0.00389 0.00000 0.00015 0.00017 0.00032 -0.00356 D81 2.70214 0.00046 0.00413 -0.00100 0.00312 2.70525 D82 -2.70722 -0.00043 -0.00337 0.00093 -0.00244 -2.70966 D83 -0.00120 0.00003 0.00061 -0.00024 0.00035 -0.00084 D84 -1.56886 0.00069 0.00351 0.00046 0.00394 -1.56492 D85 -0.01103 0.00061 0.00509 0.00079 0.00592 -0.00511 D86 1.90138 0.00032 0.00172 0.00086 0.00253 1.90391 D87 -2.82397 0.00024 0.00329 0.00119 0.00451 -2.81946 D88 1.56496 -0.00072 -0.00336 0.00030 -0.00303 1.56193 D89 0.01292 -0.00065 -0.00605 -0.00041 -0.00647 0.00644 D90 -1.90325 -0.00034 -0.00117 -0.00041 -0.00155 -1.90480 D91 2.82789 -0.00026 -0.00386 -0.00112 -0.00499 2.82290 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.011713 0.001800 NO RMS Displacement 0.002643 0.001200 NO Predicted change in Energy=-3.715361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332009 0.898811 0.042250 2 6 0 -1.996596 0.919284 -0.241954 3 6 0 -3.364176 3.286588 -0.251359 4 6 0 -4.050108 2.141561 0.037133 5 1 0 -3.894712 -0.027772 0.097468 6 1 0 -1.442779 -0.000692 -0.432780 7 1 0 -3.883775 4.224951 -0.448977 8 1 0 -5.134075 2.117147 0.088333 9 6 0 -1.905058 3.441151 0.087885 10 1 0 -1.846261 3.905435 1.096000 11 1 0 -1.429772 4.166785 -0.602574 12 6 0 -1.134649 2.108336 0.091301 13 1 0 -0.702631 1.932786 1.100208 14 1 0 -0.268894 2.154640 -0.599650 15 6 0 -0.838185 3.155819 -3.087508 16 6 0 -2.982936 2.715616 -2.370499 17 6 0 -2.297534 1.525333 -2.367070 18 1 0 -0.098411 3.582894 -2.398798 19 1 0 -4.014711 2.992997 -2.447687 20 1 0 -2.575153 0.493218 -2.437756 21 1 0 -0.623859 3.276590 -4.157754 22 8 0 -0.971554 1.735758 -2.805300 23 8 0 -2.133515 3.754926 -2.810153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365474 0.000000 3 C 2.405976 2.733952 0.000000 4 C 1.435312 2.405985 1.365583 0.000000 5 H 1.085468 2.148247 3.374631 2.175729 0.000000 6 H 2.145682 1.090635 3.811941 3.407086 2.508760 7 H 3.407193 3.812052 1.090670 2.145806 4.287701 8 H 2.175755 3.374572 2.148378 1.085450 2.477253 9 C 2.915779 2.544993 1.505988 2.508535 3.999031 10 H 3.515342 3.275641 2.121889 3.014862 4.545695 11 H 3.835878 3.316263 2.154070 3.372969 4.915313 12 C 2.508734 1.505941 2.544893 2.916151 3.490121 13 H 3.016953 2.122011 3.277702 3.518425 3.877971 14 H 3.372212 2.153835 3.314118 3.834481 4.288992 15 C 4.594413 3.800156 3.800194 4.594404 5.442581 16 C 3.040394 2.954722 2.227579 2.695383 3.801102 17 C 2.695828 2.230241 2.952283 3.038329 3.322207 18 H 4.859956 3.917895 3.919759 4.860773 5.803461 19 H 3.324377 3.638452 2.309383 2.626885 3.951868 20 H 2.624456 2.310369 3.633980 3.319278 2.905173 21 H 5.534252 4.772293 4.771725 5.533945 6.302714 22 O 3.792199 2.878903 3.827836 4.209703 4.481178 23 O 4.210699 3.828218 2.877724 3.792534 5.085753 6 7 8 9 10 6 H 0.000000 7 H 4.880040 0.000000 8 H 4.287478 2.508942 0.000000 9 C 3.511563 2.194968 3.489919 0.000000 10 H 4.214000 2.576918 3.875963 1.111446 0.000000 11 H 4.170954 2.459493 4.289549 1.108682 1.768310 12 C 2.194904 3.511360 3.999436 1.539460 2.178389 13 H 2.576083 4.215883 4.549239 2.178484 2.280187 14 H 2.459940 4.168483 4.913727 2.191996 2.903205 15 C 4.168534 4.168994 5.442378 3.361957 4.368052 16 C 3.674938 2.604199 3.321358 2.780625 3.837227 17 C 2.607841 3.671945 3.798054 3.138662 4.226273 18 H 4.302864 4.306160 5.804494 3.076956 3.920793 19 H 4.431350 2.351531 2.907144 3.328754 4.253520 20 H 2.355026 4.426463 3.945422 3.939315 4.966079 21 H 5.028582 5.028068 6.302032 4.437792 5.430621 22 O 2.977610 4.497707 5.083813 3.485730 4.548928 23 O 4.498186 2.976489 4.481841 2.923913 3.919591 11 12 13 14 15 11 H 0.000000 12 C 2.192207 0.000000 13 H 2.901543 1.111463 0.000000 14 H 2.323009 1.108643 1.768294 0.000000 15 C 2.747167 3.360050 4.364762 2.741512 0.000000 16 C 2.764736 3.137740 4.225922 3.288863 2.303874 17 C 3.292981 2.781326 3.838195 2.763182 2.303739 18 H 2.310816 3.073874 3.915479 2.303455 1.097261 19 H 3.385872 3.940030 4.968046 4.260191 3.244411 20 H 4.263202 3.328631 4.253925 3.384935 3.244793 21 H 3.752499 4.436236 5.427538 3.747649 1.098156 22 O 3.312379 2.925014 3.919710 2.352463 1.453960 23 O 2.353356 3.482445 4.545167 3.305154 1.453869 16 17 18 19 20 16 C 0.000000 17 C 1.373522 0.000000 18 H 3.012218 3.011761 0.000000 19 H 1.071195 2.260362 3.960780 0.000000 20 H 2.260501 1.071136 3.960034 2.884671 0.000000 21 H 3.012344 3.012414 1.861141 3.808233 3.809606 22 O 2.279217 1.412284 2.083155 3.312000 2.061680 23 O 1.412436 2.279103 2.083376 2.061751 3.312471 21 22 23 21 H 0.000000 22 O 2.079467 0.000000 23 O 2.079398 2.329638 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025303 0.718629 -0.703385 2 6 0 1.149119 1.367131 0.118968 3 6 0 1.148442 -1.366818 0.115606 4 6 0 2.024877 -0.716682 -0.705371 5 1 0 2.588756 1.240468 -1.470487 6 1 0 0.975789 2.440257 0.030419 7 1 0 0.975012 -2.439779 0.024838 8 1 0 2.587749 -1.236783 -1.474052 9 6 0 0.699948 -0.771103 1.424031 10 1 0 1.391459 -1.141383 2.211443 11 1 0 -0.300176 -1.164138 1.696884 12 6 0 0.698542 0.768356 1.425225 13 1 0 1.387068 1.138797 2.215197 14 1 0 -0.303127 1.158869 1.695868 15 6 0 -2.389617 0.000803 0.346301 16 6 0 -0.653823 -0.687182 -1.003340 17 6 0 -0.653521 0.686340 -1.003968 18 1 0 -2.278255 0.002052 1.437896 19 1 0 -0.304927 -1.443003 -1.677481 20 1 0 -0.302058 1.441666 -1.677233 21 1 0 -3.420835 0.000477 -0.031238 22 8 0 -1.705728 1.165172 -0.192717 23 8 0 -1.705781 -1.164465 -0.190591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987019 1.0849352 1.0083460 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 382.7509583479 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000299 0.000705 0.000065 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101613540797E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.000008049 0.000045304 -0.000011818 2 6 0.003141968 -0.006143297 0.021771653 3 6 -0.003866916 0.005912585 0.021808416 4 6 0.000053962 0.000015642 -0.000005476 5 1 -0.000008246 0.000004624 0.000006472 6 1 -0.000037646 0.000016732 -0.000016741 7 1 -0.000006718 -0.000043279 -0.000002826 8 1 0.000005886 -0.000007319 0.000005292 9 6 -0.000423713 0.000283689 0.000221163 10 1 0.000064118 -0.000044546 -0.000127282 11 1 0.000171654 -0.000140638 -0.000112368 12 6 0.000042705 -0.000511378 0.000226162 13 1 -0.000022324 0.000084895 -0.000141418 14 1 0.000013222 0.000198996 -0.000103148 15 6 0.000053056 0.000012033 0.000064419 16 6 0.003991428 -0.005959494 -0.021805618 17 6 -0.003088009 0.006265772 -0.021838649 18 1 -0.000021293 0.000017956 0.000006826 19 1 0.000037750 0.000051513 0.000016640 20 1 0.000055892 0.000005469 -0.000010106 21 1 -0.000002125 -0.000008261 -0.000019068 22 8 -0.000071852 -0.000044341 0.000052907 23 8 -0.000090848 -0.000012657 0.000014570 ------------------------------------------------------------------- Cartesian Forces: Max 0.021838649 RMS 0.005517587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020530199 RMS 0.002344019 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -1.93D-05 DEPred=-3.72D-06 R= 5.20D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 4.6258D+00 1.7194D-01 Trust test= 5.20D+00 RLast= 5.73D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00521 0.01378 0.01987 0.02162 Eigenvalues --- 0.02188 0.02202 0.02254 0.02268 0.02297 Eigenvalues --- 0.02462 0.03108 0.03263 0.03645 0.04104 Eigenvalues --- 0.04638 0.04894 0.04992 0.05550 0.05780 Eigenvalues --- 0.06076 0.06107 0.06261 0.06787 0.08470 Eigenvalues --- 0.08643 0.08962 0.11558 0.13984 0.14239 Eigenvalues --- 0.14762 0.15296 0.15668 0.15734 0.15945 Eigenvalues --- 0.16638 0.20270 0.20445 0.21506 0.23634 Eigenvalues --- 0.25528 0.30316 0.31531 0.32004 0.32629 Eigenvalues --- 0.33548 0.33721 0.33737 0.33832 0.34673 Eigenvalues --- 0.34844 0.35218 0.37224 0.37344 0.38941 Eigenvalues --- 0.40526 0.43935 0.45043 0.45749 0.54191 Eigenvalues --- 0.546971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.03087410D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34424 -0.41246 -0.09335 0.27635 -0.11478 Iteration 1 RMS(Cart)= 0.00088623 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001716 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58037 0.00005 0.00010 -0.00022 -0.00012 2.58026 R2 2.71235 0.00010 0.00013 -0.00021 -0.00009 2.71226 R3 2.05124 0.00000 0.00001 -0.00002 -0.00001 2.05123 R4 2.06100 -0.00003 -0.00005 -0.00007 -0.00012 2.06088 R5 2.84582 -0.00033 -0.00001 -0.00039 -0.00040 2.84541 R6 4.21454 0.02046 0.00000 0.00000 0.00000 4.21454 R7 2.58058 0.00001 0.00015 -0.00036 -0.00021 2.58037 R8 2.06107 -0.00003 -0.00006 -0.00008 -0.00014 2.06093 R9 2.84590 -0.00033 0.00000 -0.00040 -0.00040 2.84550 R10 4.20951 0.02053 0.00000 0.00000 0.00000 4.20951 R11 2.05120 -0.00001 0.00003 -0.00005 -0.00002 2.05118 R12 2.10033 -0.00013 -0.00031 -0.00032 -0.00063 2.09970 R13 2.09510 0.00144 -0.00007 0.00032 0.00026 2.09537 R14 2.90916 0.00064 0.00103 0.00007 0.00114 2.91030 R15 4.36681 -0.00003 -0.00619 -0.00171 -0.00793 4.35888 R16 4.44720 0.00279 -0.00346 -0.00222 -0.00567 4.44153 R17 2.10036 -0.00015 -0.00031 -0.00036 -0.00067 2.09969 R18 2.09503 0.00150 -0.00005 0.00040 0.00036 2.09539 R19 4.35290 -0.00001 -0.00613 -0.00115 -0.00730 4.34560 R20 4.44551 0.00279 -0.00339 -0.00225 -0.00562 4.43989 R21 2.07352 -0.00171 -0.00061 0.00063 -0.00003 2.07349 R22 2.07521 0.00002 0.00020 -0.00009 0.00012 2.07533 R23 2.74759 -0.00062 -0.00016 0.00021 0.00004 2.74763 R24 2.74741 -0.00060 -0.00017 0.00024 0.00007 2.74749 R25 2.59558 -0.00046 -0.00008 -0.00002 -0.00010 2.59548 R26 2.02427 -0.00002 -0.00018 0.00004 -0.00014 2.02412 R27 2.66912 -0.00069 0.00004 -0.00020 -0.00016 2.66896 R28 2.02415 -0.00002 -0.00018 0.00004 -0.00014 2.02401 R29 2.66883 -0.00074 0.00006 -0.00030 -0.00024 2.66859 A1 2.06641 0.00011 0.00012 0.00008 0.00021 2.06662 A2 2.12983 -0.00004 0.00007 -0.00002 0.00004 2.12988 A3 2.07137 -0.00006 -0.00024 0.00001 -0.00023 2.07114 A4 2.11810 0.00005 0.00025 -0.00018 0.00006 2.11816 A5 2.12415 -0.00015 -0.00032 0.00017 -0.00015 2.12400 A6 1.99775 0.00010 0.00010 0.00013 0.00022 1.99797 A7 2.11809 0.00005 0.00030 -0.00023 0.00007 2.11816 A8 2.12367 -0.00016 -0.00032 0.00011 -0.00021 2.12346 A9 1.99774 0.00010 0.00008 0.00017 0.00024 1.99798 A10 2.06627 0.00010 0.00014 0.00003 0.00017 2.06644 A11 2.07143 -0.00006 -0.00024 0.00002 -0.00022 2.07121 A12 2.12991 -0.00004 0.00009 -0.00007 0.00002 2.12994 A13 1.87386 -0.00097 0.00018 0.00071 0.00089 1.87475 A14 1.92009 0.00165 0.00082 -0.00022 0.00059 1.92069 A15 1.97851 0.00007 -0.00002 0.00006 0.00003 1.97854 A16 1.84293 -0.00034 0.00093 -0.00012 0.00080 1.84374 A17 1.91046 0.00052 -0.00001 0.00001 0.00000 1.91046 A18 1.93210 -0.00096 -0.00178 -0.00041 -0.00217 1.92992 A19 2.17208 0.00166 0.00182 0.00098 0.00279 2.17487 A20 1.91926 0.00238 0.00049 0.00073 0.00119 1.92046 A21 0.92593 -0.00076 0.00094 0.00062 0.00158 0.92751 A22 1.97867 0.00002 -0.00005 -0.00006 -0.00011 1.97857 A23 1.87406 -0.00095 0.00018 0.00075 0.00093 1.87499 A24 1.91987 0.00169 0.00089 -0.00013 0.00075 1.92062 A25 1.91057 0.00052 -0.00002 -0.00003 -0.00005 1.91052 A26 1.93185 -0.00095 -0.00177 -0.00040 -0.00215 1.92970 A27 1.84294 -0.00036 0.00090 -0.00010 0.00079 1.84373 A28 2.17789 0.00162 0.00176 0.00072 0.00248 2.18038 A29 1.92160 0.00238 0.00050 0.00073 0.00120 1.92281 A30 0.92754 -0.00076 0.00083 0.00063 0.00148 0.92902 A31 2.02342 -0.00044 -0.00022 0.00014 -0.00006 2.02336 A32 1.89670 0.00009 -0.00014 0.00020 0.00004 1.89673 A33 1.89711 0.00008 0.00013 0.00000 0.00010 1.89721 A34 1.89070 0.00002 0.00014 -0.00019 -0.00006 1.89064 A35 1.89072 0.00003 0.00006 -0.00007 -0.00001 1.89071 A36 1.85846 0.00028 0.00005 -0.00009 -0.00001 1.85846 A37 2.35354 0.00022 -0.00020 0.00051 0.00030 2.35384 A38 1.91595 0.00008 -0.00003 0.00008 0.00006 1.91601 A39 1.94581 -0.00016 0.00031 -0.00036 -0.00005 1.94576 A40 2.35396 0.00022 -0.00018 0.00053 0.00035 2.35430 A41 1.91625 0.00009 -0.00003 0.00008 0.00006 1.91631 A42 1.94597 -0.00015 0.00033 -0.00029 0.00004 1.94601 A43 1.05515 -0.00054 0.00011 0.00004 0.00014 1.05529 A44 1.76991 0.00112 0.00022 -0.00058 -0.00033 1.76958 A45 1.77115 0.00111 0.00034 -0.00077 -0.00041 1.77073 A46 1.55147 -0.00048 -0.00106 -0.00009 -0.00114 1.55033 A47 1.58683 0.00145 0.00095 0.00011 0.00107 1.58790 A48 1.86698 -0.00021 -0.00003 -0.00001 -0.00003 1.86695 A49 1.55544 -0.00048 -0.00114 -0.00019 -0.00132 1.55412 A50 1.58742 0.00146 0.00094 -0.00001 0.00094 1.58836 A51 1.86708 -0.00023 -0.00003 -0.00006 -0.00008 1.86700 D1 -2.94223 0.00001 0.00071 -0.00024 0.00047 -2.94176 D2 0.52813 -0.00001 0.00061 -0.00069 -0.00008 0.52806 D3 0.00805 0.00002 0.00040 0.00020 0.00060 0.00865 D4 -2.80477 0.00000 0.00030 -0.00025 0.00005 -2.80472 D5 -0.00033 0.00001 -0.00013 0.00036 0.00023 -0.00010 D6 2.95648 0.00001 -0.00018 0.00026 0.00008 2.95656 D7 -2.95713 -0.00001 0.00014 -0.00006 0.00008 -2.95705 D8 -0.00032 0.00000 0.00009 -0.00016 -0.00007 -0.00039 D9 -0.50246 0.00004 -0.00048 0.00049 0.00001 -0.50245 D10 1.61008 0.00004 -0.00041 0.00093 0.00052 1.61060 D11 -2.67588 -0.00004 0.00119 0.00116 0.00234 -2.67354 D12 2.94688 0.00002 -0.00061 0.00013 -0.00048 2.94640 D13 -1.22376 0.00003 -0.00055 0.00058 0.00003 -1.22373 D14 0.77346 -0.00005 0.00106 0.00080 0.00185 0.77531 D15 2.94322 0.00000 -0.00060 -0.00001 -0.00060 2.94261 D16 -0.00708 -0.00001 -0.00051 0.00009 -0.00042 -0.00750 D17 -0.52899 0.00001 -0.00039 0.00018 -0.00021 -0.52919 D18 2.80390 0.00001 -0.00030 0.00028 -0.00002 2.80388 D19 -1.60588 -0.00005 0.00026 -0.00090 -0.00064 -1.60652 D20 2.68008 0.00004 -0.00135 -0.00103 -0.00237 2.67771 D21 0.50628 -0.00003 0.00037 -0.00036 0.00000 0.50628 D22 1.22626 -0.00004 0.00051 -0.00080 -0.00029 1.22596 D23 -0.77097 0.00005 -0.00111 -0.00092 -0.00203 -0.77300 D24 -2.94477 -0.00002 0.00061 -0.00026 0.00035 -2.94442 D25 -1.78351 -0.00151 0.00055 -0.00075 -0.00021 -1.78372 D26 -0.76699 -0.00104 0.00199 0.00042 0.00241 -0.76458 D27 2.48282 -0.00099 -0.00055 -0.00141 -0.00197 2.48085 D28 -2.78384 -0.00052 0.00089 -0.00023 0.00065 -2.78319 D29 0.41680 -0.00091 -0.00016 -0.00113 -0.00131 0.41550 D30 1.43332 -0.00044 0.00128 0.00005 0.00131 1.43464 D31 -0.00246 0.00000 0.00002 0.00004 0.00006 -0.00240 D32 -2.09432 0.00083 -0.00016 -0.00085 -0.00101 -2.09533 D33 2.16445 0.00151 -0.00021 -0.00048 -0.00070 2.16375 D34 2.08895 -0.00083 0.00023 0.00099 0.00122 2.09017 D35 -0.00291 0.00000 0.00005 0.00009 0.00015 -0.00276 D36 -2.02732 0.00068 0.00000 0.00046 0.00045 -2.02686 D37 -2.16975 -0.00149 0.00033 0.00061 0.00094 -2.16881 D38 2.02158 -0.00066 0.00015 -0.00029 -0.00013 2.02145 D39 -0.00283 0.00002 0.00010 0.00008 0.00018 -0.00265 D40 -0.45300 0.00090 -0.00022 0.00115 0.00097 -0.45203 D41 1.23707 0.00150 0.00015 0.00058 0.00069 1.23776 D42 -2.02595 -0.00074 -0.00019 0.00042 0.00027 -2.02567 D43 -0.33587 -0.00014 0.00018 -0.00015 0.00000 -0.33588 D44 -1.82496 -0.00061 -0.00216 -0.00055 -0.00270 -1.82766 D45 0.04194 -0.00087 -0.00220 -0.00061 -0.00281 0.03913 D46 0.24635 -0.00011 -0.00020 0.00019 0.00001 0.24636 D47 2.11324 -0.00036 -0.00024 0.00013 -0.00009 2.11315 D48 1.78489 0.00148 -0.00066 0.00068 0.00003 1.78492 D49 0.76503 0.00100 -0.00198 -0.00051 -0.00249 0.76253 D50 -0.41530 0.00090 0.00003 0.00114 0.00118 -0.41412 D51 -1.43516 0.00042 -0.00130 -0.00005 -0.00134 -1.43650 D52 -2.48132 0.00099 0.00045 0.00144 0.00191 -2.47942 D53 2.78200 0.00051 -0.00087 0.00025 -0.00062 2.78138 D54 0.45280 -0.00090 0.00027 -0.00119 -0.00095 0.45185 D55 -1.23517 -0.00152 0.00010 -0.00095 -0.00081 -1.23598 D56 2.02584 0.00075 0.00024 -0.00025 -0.00005 2.02579 D57 0.33787 0.00014 0.00007 -0.00001 0.00009 0.33796 D58 1.82931 0.00058 0.00191 0.00034 0.00224 1.83156 D59 -0.03744 0.00081 0.00195 0.00035 0.00230 -0.03513 D60 -0.24773 0.00011 0.00003 -0.00009 -0.00008 -0.24781 D61 -2.11448 0.00034 0.00007 -0.00008 -0.00002 -2.11450 D62 2.60073 0.00014 -0.00023 0.00016 -0.00001 2.60072 D63 -2.60359 -0.00014 0.00006 0.00004 0.00005 -2.60354 D64 -1.54897 -0.00007 -0.00031 0.00016 -0.00010 -1.54907 D65 -0.47011 -0.00036 -0.00002 0.00004 -0.00004 -0.47015 D66 0.46690 0.00035 -0.00025 0.00016 -0.00004 0.46687 D67 1.54577 0.00007 0.00004 0.00004 0.00002 1.54579 D68 0.44977 -0.00007 -0.00024 0.00015 -0.00011 0.44966 D69 2.03143 0.00131 0.00043 0.00024 0.00066 2.03210 D70 2.66188 -0.00055 -0.00051 0.00033 -0.00020 2.66168 D71 -2.03964 0.00083 0.00016 0.00042 0.00058 -2.03906 D72 -1.59099 -0.00036 -0.00035 0.00011 -0.00024 -1.59124 D73 -0.00933 0.00102 0.00032 0.00020 0.00053 -0.00880 D74 -0.44816 0.00008 0.00049 -0.00026 0.00025 -0.44790 D75 -2.03165 -0.00130 -0.00015 -0.00020 -0.00033 -2.03197 D76 -2.66055 0.00055 0.00064 -0.00038 0.00026 -2.66029 D77 2.03914 -0.00083 0.00000 -0.00032 -0.00032 2.03883 D78 1.59233 0.00037 0.00042 -0.00008 0.00034 1.59267 D79 0.00884 -0.00101 -0.00021 -0.00001 -0.00024 0.00860 D80 -0.00356 0.00000 0.00007 0.00000 0.00007 -0.00350 D81 2.70525 0.00043 0.00053 0.00090 0.00143 2.70668 D82 -2.70966 -0.00041 -0.00027 -0.00058 -0.00086 -2.71052 D83 -0.00084 0.00002 0.00019 0.00032 0.00051 -0.00034 D84 -1.56492 0.00069 0.00093 0.00001 0.00094 -1.56398 D85 -0.00511 0.00063 0.00002 -0.00019 -0.00016 -0.00527 D86 1.90391 0.00030 0.00079 -0.00063 0.00016 1.90407 D87 -2.81946 0.00023 -0.00012 -0.00083 -0.00094 -2.82040 D88 1.56193 -0.00072 -0.00113 -0.00038 -0.00151 1.56041 D89 0.00644 -0.00066 -0.00032 -0.00032 -0.00064 0.00580 D90 -1.90480 -0.00031 -0.00090 0.00049 -0.00041 -1.90521 D91 2.82290 -0.00025 -0.00009 0.00055 0.00046 2.82336 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003873 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-1.509216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332073 0.899032 0.042286 2 6 0 -1.996774 0.919126 -0.242184 3 6 0 -3.364410 3.286777 -0.251478 4 6 0 -4.050053 2.141799 0.037367 5 1 0 -3.895038 -0.027373 0.097762 6 1 0 -1.443322 -0.000886 -0.433534 7 1 0 -3.884103 4.224927 -0.449455 8 1 0 -5.133989 2.117231 0.088900 9 6 0 -1.905422 3.441271 0.087404 10 1 0 -1.845424 3.906114 1.094824 11 1 0 -1.429044 4.164966 -0.604559 12 6 0 -1.134742 2.107917 0.090818 13 1 0 -0.701808 1.933083 1.099065 14 1 0 -0.269969 2.156132 -0.601538 15 6 0 -0.838089 3.156009 -3.085852 16 6 0 -2.983096 2.715061 -2.370404 17 6 0 -2.297558 1.524917 -2.367395 18 1 0 -0.098669 3.583019 -2.396748 19 1 0 -4.014780 2.992606 -2.447191 20 1 0 -2.574681 0.492753 -2.438191 21 1 0 -0.623281 3.277113 -4.156026 22 8 0 -0.971308 1.735807 -2.804163 23 8 0 -2.133723 3.754762 -2.808951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365412 0.000000 3 C 2.405965 2.734280 0.000000 4 C 1.435266 2.406041 1.365471 0.000000 5 H 1.085465 2.148215 3.374482 2.175543 0.000000 6 H 2.145609 1.090571 3.812146 3.407036 2.508762 7 H 3.407070 3.812256 1.090597 2.145684 4.287380 8 H 2.175565 3.374492 2.148280 1.085439 2.476773 9 C 2.915536 2.545230 1.505774 2.508102 3.998772 10 H 3.515751 3.276064 2.122127 3.015197 4.546138 11 H 3.834873 3.314983 2.154420 3.372679 4.914274 12 C 2.508390 1.505727 2.545250 2.915997 3.489805 13 H 3.017340 2.122263 3.278095 3.518738 3.878494 14 H 3.372134 2.154338 3.313075 3.833724 4.289270 15 C 4.593380 3.799032 3.799089 4.593455 5.441898 16 C 3.039871 2.954240 2.227579 2.695253 3.800582 17 C 2.696018 2.230241 2.952868 3.038858 3.322430 18 H 4.858762 3.916794 3.918547 4.859575 5.802579 19 H 3.323648 3.637818 2.308826 2.626432 3.951126 20 H 2.625161 2.310458 3.634826 3.320311 2.906016 21 H 5.533411 4.771241 4.770679 5.533195 6.302280 22 O 3.791527 2.877896 3.827356 4.209251 4.480867 23 O 4.209606 3.827254 2.876503 3.791502 5.084855 6 7 8 9 10 6 H 0.000000 7 H 4.880079 0.000000 8 H 4.287235 2.508870 0.000000 9 C 3.511889 2.194883 3.489518 0.000000 10 H 4.214525 2.577334 3.876422 1.111114 0.000000 11 H 4.169386 2.460684 4.289607 1.108820 1.768695 12 C 2.194816 3.511782 3.999258 1.540063 2.178671 13 H 2.576615 4.216333 4.549569 2.178710 2.280510 14 H 2.461241 4.167134 4.912933 2.191102 2.902092 15 C 4.167383 4.167898 5.441771 3.360079 4.365253 16 C 3.674063 2.604142 3.321434 2.780213 3.836758 17 C 2.607223 3.672284 3.798626 3.138825 4.226285 18 H 4.301939 4.305056 5.803571 3.074973 3.917476 19 H 4.430373 2.350882 2.907004 3.327892 4.252819 20 H 2.354209 4.427051 3.946540 3.939581 4.966391 21 H 5.027394 5.026925 6.301683 4.435936 5.427771 22 O 2.976371 4.497193 5.083623 3.484586 4.547132 23 O 4.497127 2.975249 4.481143 2.922203 3.917331 11 12 13 14 15 11 H 0.000000 12 C 2.191258 0.000000 13 H 2.900432 1.111108 0.000000 14 H 2.319240 1.108834 1.768696 0.000000 15 C 2.742997 3.358234 4.362070 2.737577 0.000000 16 C 2.763243 3.137300 4.225279 3.286692 2.303770 17 C 3.291164 2.781158 3.837886 2.761847 2.303625 18 H 2.306621 3.072029 3.912387 2.299594 1.097243 19 H 3.384635 3.939388 4.967324 4.257902 3.244372 20 H 4.261436 3.328373 4.253750 3.384054 3.244711 21 H 3.748393 4.434444 5.424810 3.743770 1.098217 22 O 3.308866 2.923370 3.917492 2.349491 1.453983 23 O 2.350358 3.481195 4.543290 3.301797 1.453908 16 17 18 19 20 16 C 0.000000 17 C 1.373467 0.000000 18 H 3.012302 3.011936 0.000000 19 H 1.071120 2.260382 3.960688 0.000000 20 H 2.260542 1.071061 3.960063 2.885001 0.000000 21 H 3.012154 3.012075 1.861143 3.808323 3.809407 22 O 2.279117 1.412155 2.083189 3.312053 2.061535 23 O 1.412351 2.279039 2.083471 2.061583 3.312493 21 22 23 21 H 0.000000 22 O 2.079490 0.000000 23 O 2.079470 2.329680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025282 0.718935 -0.702238 2 6 0 1.148547 1.367320 0.119519 3 6 0 1.148349 -1.366957 0.115511 4 6 0 2.025198 -0.716330 -0.704448 5 1 0 2.589294 1.240810 -1.468900 6 1 0 0.974825 2.440292 0.030641 7 1 0 0.974938 -2.439783 0.023991 8 1 0 2.588816 -1.235961 -1.472885 9 6 0 0.698932 -0.771710 1.423586 10 1 0 1.388840 -1.141995 2.211932 11 1 0 -0.302506 -1.162769 1.695021 12 6 0 0.697288 0.768351 1.425204 13 1 0 1.384209 1.138506 2.216208 14 1 0 -0.305798 1.156469 1.694826 15 6 0 -2.388711 0.000182 0.346195 16 6 0 -0.653169 -0.686603 -1.004204 17 6 0 -0.653547 0.686864 -1.004496 18 1 0 -2.277335 0.001006 1.437771 19 1 0 -0.303591 -1.442261 -1.678054 20 1 0 -0.302212 1.442739 -1.677095 21 1 0 -3.420014 -0.000250 -0.031290 22 8 0 -1.705234 1.165020 -0.192398 23 8 0 -1.704576 -1.164660 -0.191346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987839 1.0854877 1.0087449 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 382.7862079724 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000186 -0.000077 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101633473188E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000026133 -0.000031909 0.000027317 2 6 0.003161696 -0.006173060 0.021776394 3 6 -0.003839929 0.005964744 0.021841137 4 6 -0.000053302 -0.000033347 0.000014454 5 1 -0.000005127 -0.000013196 -0.000002670 6 1 -0.000010863 -0.000015293 0.000001484 7 1 -0.000019211 0.000000519 0.000003393 8 1 -0.000016645 0.000000097 0.000002508 9 6 -0.000105881 0.000024114 0.000074264 10 1 0.000035886 0.000008321 -0.000042479 11 1 0.000044250 -0.000038521 -0.000018115 12 6 -0.000045696 -0.000098918 0.000070563 13 1 0.000016054 0.000027023 -0.000048898 14 1 0.000008308 0.000029801 0.000004081 15 6 0.000052365 0.000016593 -0.000022648 16 6 0.003953603 -0.005957932 -0.021824880 17 6 -0.003132676 0.006265966 -0.021753932 18 1 -0.000019894 0.000020277 0.000011578 19 1 -0.000009330 0.000033411 -0.000022817 20 1 0.000022695 -0.000023740 -0.000024590 21 1 -0.000009614 -0.000005390 0.000005507 22 8 0.000009240 -0.000011880 -0.000027999 23 8 -0.000009795 0.000012319 -0.000043650 ------------------------------------------------------------------- Cartesian Forces: Max 0.021841137 RMS 0.005516116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020555126 RMS 0.002347133 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.99D-06 DEPred=-1.51D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 4.6258D+00 5.3142D-02 Trust test= 1.32D+00 RLast= 1.77D-02 DXMaxT set to 2.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00510 0.01233 0.02041 0.02161 Eigenvalues --- 0.02189 0.02205 0.02251 0.02283 0.02305 Eigenvalues --- 0.02462 0.03135 0.03262 0.03634 0.04101 Eigenvalues --- 0.04577 0.04838 0.04922 0.05543 0.05690 Eigenvalues --- 0.05837 0.06077 0.06125 0.06781 0.08435 Eigenvalues --- 0.08640 0.08927 0.11586 0.13988 0.14022 Eigenvalues --- 0.14705 0.15197 0.15666 0.15736 0.15917 Eigenvalues --- 0.16641 0.20294 0.20493 0.21503 0.23575 Eigenvalues --- 0.25506 0.30256 0.30539 0.31915 0.32620 Eigenvalues --- 0.33582 0.33725 0.33737 0.33862 0.34684 Eigenvalues --- 0.34836 0.35516 0.36583 0.37234 0.39202 Eigenvalues --- 0.40641 0.43620 0.45051 0.45753 0.54390 Eigenvalues --- 0.548311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.98772970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13800 -0.09220 -0.11067 0.10929 -0.04440 Iteration 1 RMS(Cart)= 0.00022489 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58026 0.00012 0.00000 0.00011 0.00011 2.58036 R2 2.71226 0.00016 -0.00003 0.00012 0.00009 2.71235 R3 2.05123 0.00001 0.00001 0.00004 0.00004 2.05127 R4 2.06088 0.00001 -0.00003 0.00004 0.00001 2.06089 R5 2.84541 -0.00024 -0.00009 -0.00002 -0.00011 2.84530 R6 4.21454 0.02049 0.00000 0.00000 0.00000 4.21454 R7 2.58037 0.00014 -0.00003 0.00022 0.00019 2.58056 R8 2.06093 0.00001 -0.00003 0.00005 0.00002 2.06095 R9 2.84550 -0.00026 -0.00010 -0.00002 -0.00011 2.84539 R10 4.20951 0.02056 0.00000 0.00000 0.00000 4.20952 R11 2.05118 0.00002 0.00000 0.00005 0.00005 2.05123 R12 2.09970 -0.00003 -0.00015 -0.00005 -0.00020 2.09950 R13 2.09537 0.00144 0.00008 0.00000 0.00008 2.09545 R14 2.91030 0.00049 0.00018 0.00002 0.00018 2.91048 R15 4.35888 -0.00001 -0.00167 -0.00003 -0.00169 4.35719 R16 4.44153 0.00285 -0.00064 -0.00012 -0.00077 4.44077 R17 2.09969 -0.00004 -0.00017 -0.00007 -0.00024 2.09945 R18 2.09539 0.00145 0.00010 -0.00001 0.00009 2.09548 R19 4.34560 0.00001 -0.00163 0.00040 -0.00122 4.34438 R20 4.43989 0.00284 -0.00060 -0.00023 -0.00083 4.43906 R21 2.07349 -0.00172 -0.00007 -0.00003 -0.00009 2.07340 R22 2.07533 -0.00001 0.00003 -0.00005 -0.00002 2.07531 R23 2.74763 -0.00061 0.00005 -0.00005 0.00000 2.74763 R24 2.74749 -0.00061 0.00006 -0.00006 0.00000 2.74749 R25 2.59548 -0.00045 -0.00002 -0.00004 -0.00006 2.59542 R26 2.02412 0.00002 -0.00002 0.00006 0.00004 2.02416 R27 2.66896 -0.00064 0.00005 0.00002 0.00007 2.66903 R28 2.02401 0.00002 -0.00002 0.00006 0.00004 2.02405 R29 2.66859 -0.00063 0.00003 0.00006 0.00010 2.66869 A1 2.06662 0.00007 0.00002 -0.00002 0.00000 2.06661 A2 2.12988 -0.00004 0.00002 -0.00003 -0.00001 2.12987 A3 2.07114 -0.00003 -0.00005 0.00004 -0.00001 2.07113 A4 2.11816 0.00003 0.00000 -0.00010 -0.00009 2.11806 A5 2.12400 -0.00012 -0.00008 0.00003 -0.00005 2.12395 A6 1.99797 0.00008 0.00005 0.00011 0.00016 1.99813 A7 2.11816 0.00004 0.00000 -0.00008 -0.00008 2.11807 A8 2.12346 -0.00012 -0.00009 0.00005 -0.00004 2.12342 A9 1.99798 0.00008 0.00005 0.00009 0.00015 1.99813 A10 2.06644 0.00006 0.00001 0.00000 0.00001 2.06645 A11 2.07121 -0.00003 -0.00004 0.00002 -0.00002 2.07119 A12 2.12994 -0.00003 0.00002 0.00000 0.00002 2.12995 A13 1.87475 -0.00099 0.00018 0.00026 0.00044 1.87520 A14 1.92069 0.00164 0.00014 -0.00004 0.00010 1.92079 A15 1.97854 0.00006 0.00000 0.00001 0.00001 1.97856 A16 1.84374 -0.00036 0.00001 -0.00013 -0.00012 1.84362 A17 1.91046 0.00053 -0.00002 0.00003 0.00001 1.91048 A18 1.92992 -0.00092 -0.00030 -0.00013 -0.00044 1.92949 A19 2.17487 0.00161 0.00029 0.00038 0.00066 2.17554 A20 1.92046 0.00239 0.00011 0.00030 0.00041 1.92087 A21 0.92751 -0.00077 0.00025 -0.00003 0.00023 0.92773 A22 1.97857 0.00005 -0.00003 0.00007 0.00004 1.97861 A23 1.87499 -0.00098 0.00019 0.00024 0.00043 1.87542 A24 1.92062 0.00165 0.00018 -0.00008 0.00010 1.92072 A25 1.91052 0.00053 -0.00003 0.00003 0.00001 1.91053 A26 1.92970 -0.00091 -0.00030 -0.00015 -0.00046 1.92924 A27 1.84373 -0.00037 0.00001 -0.00012 -0.00011 1.84362 A28 2.18038 0.00160 0.00026 0.00023 0.00048 2.18086 A29 1.92281 0.00238 0.00011 0.00019 0.00029 1.92310 A30 0.92902 -0.00077 0.00024 -0.00002 0.00022 0.92924 A31 2.02336 -0.00044 0.00004 0.00015 0.00018 2.02354 A32 1.89673 0.00008 -0.00004 0.00005 0.00001 1.89675 A33 1.89721 0.00008 -0.00003 -0.00007 -0.00010 1.89712 A34 1.89064 0.00003 0.00002 -0.00003 -0.00001 1.89064 A35 1.89071 0.00003 0.00003 -0.00005 -0.00002 1.89069 A36 1.85846 0.00029 -0.00003 -0.00007 -0.00010 1.85836 A37 2.35384 0.00021 0.00007 0.00013 0.00020 2.35404 A38 1.91601 0.00008 0.00001 -0.00004 -0.00004 1.91598 A39 1.94576 -0.00014 -0.00005 -0.00028 -0.00032 1.94544 A40 2.35430 0.00020 0.00007 0.00010 0.00018 2.35448 A41 1.91631 0.00007 0.00001 -0.00003 -0.00003 1.91629 A42 1.94601 -0.00013 -0.00003 -0.00027 -0.00031 1.94570 A43 1.05529 -0.00055 0.00018 -0.00019 -0.00001 1.05528 A44 1.76958 0.00114 0.00021 -0.00005 0.00015 1.76973 A45 1.77073 0.00113 0.00021 -0.00014 0.00006 1.77079 A46 1.55033 -0.00047 -0.00030 0.00014 -0.00016 1.55017 A47 1.58790 0.00145 0.00010 -0.00013 -0.00003 1.58787 A48 1.86695 -0.00021 0.00001 0.00006 0.00007 1.86702 A49 1.55412 -0.00048 -0.00030 0.00000 -0.00030 1.55382 A50 1.58836 0.00145 0.00008 -0.00023 -0.00015 1.58821 A51 1.86700 -0.00021 0.00000 0.00008 0.00009 1.86709 D1 -2.94176 -0.00003 0.00009 0.00007 0.00016 -2.94160 D2 0.52806 -0.00003 0.00018 -0.00009 0.00009 0.52815 D3 0.00865 -0.00001 0.00004 -0.00003 0.00001 0.00866 D4 -2.80472 -0.00001 0.00013 -0.00019 -0.00006 -2.80478 D5 -0.00010 0.00000 0.00002 -0.00007 -0.00006 -0.00016 D6 2.95656 0.00002 -0.00003 -0.00001 -0.00003 2.95653 D7 -2.95705 -0.00002 0.00006 0.00003 0.00009 -2.95696 D8 -0.00039 0.00000 0.00001 0.00010 0.00011 -0.00028 D9 -0.50245 0.00003 -0.00017 0.00006 -0.00011 -0.50256 D10 1.61060 0.00004 -0.00009 0.00032 0.00022 1.61083 D11 -2.67354 -0.00009 0.00011 0.00026 0.00038 -2.67316 D12 2.94640 0.00003 -0.00008 -0.00005 -0.00013 2.94626 D13 -1.22373 0.00004 0.00000 0.00020 0.00020 -1.22353 D14 0.77531 -0.00009 0.00020 0.00015 0.00036 0.77567 D15 2.94261 0.00002 -0.00007 -0.00001 -0.00008 2.94253 D16 -0.00750 0.00000 -0.00002 -0.00008 -0.00010 -0.00760 D17 -0.52919 0.00003 -0.00019 0.00023 0.00004 -0.52916 D18 2.80388 0.00001 -0.00014 0.00016 0.00002 2.80390 D19 -1.60652 -0.00006 0.00006 -0.00044 -0.00038 -1.60690 D20 2.67771 0.00007 -0.00012 -0.00041 -0.00054 2.67717 D21 0.50628 -0.00004 0.00016 -0.00021 -0.00005 0.50623 D22 1.22596 -0.00005 -0.00006 -0.00025 -0.00031 1.22565 D23 -0.77300 0.00008 -0.00024 -0.00022 -0.00047 -0.77346 D24 -2.94442 -0.00003 0.00004 -0.00002 0.00002 -2.94440 D25 -1.78372 -0.00153 -0.00006 0.00000 -0.00006 -1.78379 D26 -0.76458 -0.00106 0.00031 0.00015 0.00046 -0.76413 D27 2.48085 -0.00097 -0.00035 -0.00022 -0.00057 2.48029 D28 -2.78319 -0.00050 0.00003 -0.00007 -0.00005 -2.78324 D29 0.41550 -0.00092 -0.00018 -0.00011 -0.00029 0.41521 D30 1.43464 -0.00045 0.00020 0.00003 0.00023 1.43487 D31 -0.00240 0.00001 0.00001 0.00006 0.00007 -0.00233 D32 -2.09533 0.00085 -0.00019 -0.00032 -0.00051 -2.09584 D33 2.16375 0.00152 -0.00001 -0.00010 -0.00012 2.16364 D34 2.09017 -0.00085 0.00023 0.00043 0.00066 2.09082 D35 -0.00276 0.00000 0.00003 0.00005 0.00007 -0.00269 D36 -2.02686 0.00066 0.00021 0.00026 0.00047 -2.02640 D37 -2.16881 -0.00150 0.00005 0.00021 0.00027 -2.16854 D38 2.02145 -0.00065 -0.00015 -0.00017 -0.00031 2.02114 D39 -0.00265 0.00001 0.00003 0.00005 0.00008 -0.00257 D40 -0.45203 0.00092 0.00010 0.00013 0.00022 -0.45181 D41 1.23776 0.00154 0.00024 -0.00004 0.00020 1.23797 D42 -2.02567 -0.00076 -0.00002 0.00000 -0.00003 -2.02570 D43 -0.33588 -0.00014 0.00011 -0.00017 -0.00005 -0.33593 D44 -1.82766 -0.00055 -0.00039 -0.00015 -0.00054 -1.82820 D45 0.03913 -0.00079 -0.00039 -0.00006 -0.00045 0.03868 D46 0.24636 -0.00011 -0.00011 0.00012 0.00002 0.24638 D47 2.11315 -0.00035 -0.00010 0.00021 0.00010 2.11325 D48 1.78492 0.00152 0.00001 0.00005 0.00006 1.78497 D49 0.76253 0.00104 -0.00035 -0.00004 -0.00039 0.76214 D50 -0.41412 0.00091 0.00014 0.00012 0.00026 -0.41386 D51 -1.43650 0.00043 -0.00022 0.00003 -0.00019 -1.43669 D52 -2.47942 0.00097 0.00032 0.00023 0.00055 -2.47887 D53 2.78138 0.00049 -0.00004 0.00014 0.00010 2.78149 D54 0.45185 -0.00092 -0.00009 -0.00014 -0.00022 0.45163 D55 -1.23598 -0.00154 -0.00022 -0.00013 -0.00036 -1.23634 D56 2.02579 0.00076 0.00004 -0.00005 0.00000 2.02578 D57 0.33796 0.00014 -0.00010 -0.00005 -0.00015 0.33781 D58 1.83156 0.00056 0.00035 0.00019 0.00053 1.83209 D59 -0.03513 0.00079 0.00034 0.00013 0.00047 -0.03467 D60 -0.24781 0.00011 0.00009 0.00003 0.00012 -0.24769 D61 -2.11450 0.00035 0.00008 -0.00003 0.00005 -2.11444 D62 2.60072 0.00015 -0.00011 0.00020 0.00008 2.60080 D63 -2.60354 -0.00015 0.00010 -0.00002 0.00009 -2.60345 D64 -1.54907 -0.00006 -0.00009 0.00031 0.00021 -1.54886 D65 -0.47015 -0.00035 0.00013 0.00008 0.00022 -0.46993 D66 0.46687 0.00036 -0.00015 0.00022 0.00005 0.46692 D67 1.54579 0.00007 0.00006 0.00000 0.00006 1.54586 D68 0.44966 -0.00008 -0.00027 0.00000 -0.00026 0.44940 D69 2.03210 0.00130 -0.00025 -0.00009 -0.00034 2.03175 D70 2.66168 -0.00055 -0.00023 0.00020 -0.00003 2.66165 D71 -2.03906 0.00083 -0.00022 0.00011 -0.00011 -2.03918 D72 -1.59124 -0.00036 -0.00020 0.00009 -0.00011 -1.59134 D73 -0.00880 0.00102 -0.00018 0.00000 -0.00019 -0.00898 D74 -0.44790 0.00007 0.00030 -0.00022 0.00007 -0.44784 D75 -2.03197 -0.00130 0.00030 0.00002 0.00032 -2.03165 D76 -2.66029 0.00055 0.00025 -0.00033 -0.00008 -2.66037 D77 2.03883 -0.00083 0.00025 -0.00009 0.00017 2.03900 D78 1.59267 0.00035 0.00022 -0.00023 -0.00002 1.59266 D79 0.00860 -0.00102 0.00023 0.00001 0.00024 0.00884 D80 -0.00350 0.00000 0.00001 0.00006 0.00007 -0.00343 D81 2.70668 0.00041 0.00015 -0.00064 -0.00050 2.70619 D82 -2.71052 -0.00041 -0.00006 0.00071 0.00065 -2.70986 D83 -0.00034 -0.00001 0.00008 0.00001 0.00009 -0.00025 D84 -1.56398 0.00072 0.00010 0.00006 0.00015 -1.56383 D85 -0.00527 0.00065 -0.00019 -0.00001 -0.00020 -0.00547 D86 1.90407 0.00033 0.00002 0.00045 0.00047 1.90453 D87 -2.82040 0.00026 -0.00027 0.00038 0.00011 -2.82029 D88 1.56041 -0.00070 -0.00021 0.00010 -0.00010 1.56031 D89 0.00580 -0.00065 0.00007 0.00000 0.00007 0.00587 D90 -1.90521 -0.00032 -0.00008 -0.00034 -0.00042 -1.90563 D91 2.82336 -0.00026 0.00020 -0.00044 -0.00025 2.82312 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.888252D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3654 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4353 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0855 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5057 -DE/DX = -0.0002 ! ! R6 R(2,17) 2.2302 -DE/DX = 0.0205 ! ! R7 R(3,4) 1.3655 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5058 -DE/DX = -0.0003 ! ! R10 R(3,16) 2.2276 -DE/DX = 0.0206 ! ! R11 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1111 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1088 -DE/DX = 0.0014 ! ! R14 R(9,12) 1.5401 -DE/DX = 0.0005 ! ! R15 R(11,18) 2.3066 -DE/DX = 0.0 ! ! R16 R(11,23) 2.3504 -DE/DX = 0.0029 ! ! R17 R(12,13) 1.1111 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1088 -DE/DX = 0.0014 ! ! R19 R(14,18) 2.2996 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3495 -DE/DX = 0.0028 ! ! R21 R(15,18) 1.0972 -DE/DX = -0.0017 ! ! R22 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R23 R(15,22) 1.454 -DE/DX = -0.0006 ! ! R24 R(15,23) 1.4539 -DE/DX = -0.0006 ! ! R25 R(16,17) 1.3735 -DE/DX = -0.0005 ! ! R26 R(16,19) 1.0711 -DE/DX = 0.0 ! ! R27 R(16,23) 1.4124 -DE/DX = -0.0006 ! ! R28 R(17,20) 1.0711 -DE/DX = 0.0 ! ! R29 R(17,22) 1.4122 -DE/DX = -0.0006 ! ! A1 A(2,1,4) 118.4084 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 122.0331 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.6676 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3615 -DE/DX = 0.0 ! ! A5 A(1,2,12) 121.6964 -DE/DX = -0.0001 ! ! A6 A(6,2,12) 114.4755 -DE/DX = 0.0001 ! ! A7 A(4,3,7) 121.3615 -DE/DX = 0.0 ! ! A8 A(4,3,9) 121.6651 -DE/DX = -0.0001 ! ! A9 A(7,3,9) 114.4759 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 118.3983 -DE/DX = 0.0001 ! ! A11 A(1,4,8) 118.6716 -DE/DX = 0.0 ! ! A12 A(3,4,8) 122.0363 -DE/DX = 0.0 ! ! A13 A(3,9,10) 107.4153 -DE/DX = -0.001 ! ! A14 A(3,9,11) 110.0473 -DE/DX = 0.0016 ! ! A15 A(3,9,12) 113.3621 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 105.6384 -DE/DX = -0.0004 ! ! A17 A(10,9,12) 109.4615 -DE/DX = 0.0005 ! ! A18 A(11,9,12) 110.5765 -DE/DX = -0.0009 ! ! A19 A(9,11,18) 124.611 -DE/DX = 0.0016 ! ! A20 A(9,11,23) 110.034 -DE/DX = 0.0024 ! ! A21 A(18,11,23) 53.1422 -DE/DX = -0.0008 ! ! A22 A(2,12,9) 113.3634 -DE/DX = 0.0001 ! ! A23 A(2,12,13) 107.429 -DE/DX = -0.001 ! ! A24 A(2,12,14) 110.0433 -DE/DX = 0.0016 ! ! A25 A(9,12,13) 109.4648 -DE/DX = 0.0005 ! ! A26 A(9,12,14) 110.5635 -DE/DX = -0.0009 ! ! A27 A(13,12,14) 105.638 -DE/DX = -0.0004 ! ! A28 A(12,14,18) 124.9263 -DE/DX = 0.0016 ! ! A29 A(12,14,22) 110.1688 -DE/DX = 0.0024 ! ! A30 A(18,14,22) 53.2287 -DE/DX = -0.0008 ! ! A31 A(18,15,21) 115.9298 -DE/DX = -0.0004 ! ! A32 A(18,15,22) 108.6748 -DE/DX = 0.0001 ! ! A33 A(18,15,23) 108.7022 -DE/DX = 0.0001 ! ! A34 A(21,15,22) 108.3259 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.3294 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.4816 -DE/DX = 0.0003 ! ! A37 A(17,16,19) 134.8651 -DE/DX = 0.0002 ! ! A38 A(17,16,23) 109.7795 -DE/DX = 0.0001 ! ! A39 A(19,16,23) 111.4839 -DE/DX = -0.0001 ! ! A40 A(16,17,20) 134.8916 -DE/DX = 0.0002 ! ! A41 A(16,17,22) 109.7966 -DE/DX = 0.0001 ! ! A42 A(20,17,22) 111.498 -DE/DX = -0.0001 ! ! A43 A(11,18,14) 60.4638 -DE/DX = -0.0006 ! ! A44 A(11,18,15) 101.3894 -DE/DX = 0.0011 ! ! A45 A(14,18,15) 101.4555 -DE/DX = 0.0011 ! ! A46 A(14,22,15) 88.8272 -DE/DX = -0.0005 ! ! A47 A(14,22,17) 90.9801 -DE/DX = 0.0015 ! ! A48 A(15,22,17) 106.9681 -DE/DX = -0.0002 ! ! A49 A(11,23,15) 89.0443 -DE/DX = -0.0005 ! ! A50 A(11,23,16) 91.0063 -DE/DX = 0.0015 ! ! A51 A(15,23,16) 106.9715 -DE/DX = -0.0002 ! ! D1 D(4,1,2,6) -168.5505 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 30.2555 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.4955 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -160.6985 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0057 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 169.3986 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -169.4266 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.0223 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -28.7885 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 92.2807 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -153.1825 -DE/DX = -0.0001 ! ! D12 D(6,2,12,9) 168.8161 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -70.1148 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 44.422 -DE/DX = -0.0001 ! ! D15 D(7,3,4,1) 168.5994 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.4295 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) -30.3204 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) 160.6507 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -92.0468 -DE/DX = -0.0001 ! ! D20 D(4,3,9,11) 153.4213 -DE/DX = 0.0001 ! ! D21 D(4,3,9,12) 29.0079 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 70.2425 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -44.2894 -DE/DX = 0.0001 ! ! D24 D(7,3,9,12) -168.7028 -DE/DX = 0.0 ! ! D25 D(3,9,11,18) -102.1999 -DE/DX = -0.0015 ! ! D26 D(3,9,11,23) -43.8074 -DE/DX = -0.0011 ! ! D27 D(10,9,11,18) 142.1424 -DE/DX = -0.001 ! ! D28 D(10,9,11,23) -159.4652 -DE/DX = -0.0005 ! ! D29 D(12,9,11,18) 23.8062 -DE/DX = -0.0009 ! ! D30 D(12,9,11,23) 82.1986 -DE/DX = -0.0004 ! ! D31 D(3,9,12,2) -0.1375 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) -120.0534 -DE/DX = 0.0009 ! ! D33 D(3,9,12,14) 123.9739 -DE/DX = 0.0015 ! ! D34 D(10,9,12,2) 119.7578 -DE/DX = -0.0008 ! ! D35 D(10,9,12,13) -0.1581 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -116.1308 -DE/DX = 0.0007 ! ! D37 D(11,9,12,2) -124.2634 -DE/DX = -0.0015 ! ! D38 D(11,9,12,13) 115.8207 -DE/DX = -0.0007 ! ! D39 D(11,9,12,14) -0.152 -DE/DX = 0.0 ! ! D40 D(9,11,18,14) -25.8996 -DE/DX = 0.0009 ! ! D41 D(9,11,18,15) 70.9186 -DE/DX = 0.0015 ! ! D42 D(23,11,18,14) -116.0625 -DE/DX = -0.0008 ! ! D43 D(23,11,18,15) -19.2444 -DE/DX = -0.0001 ! ! D44 D(9,11,23,15) -104.717 -DE/DX = -0.0006 ! ! D45 D(9,11,23,16) 2.2421 -DE/DX = -0.0008 ! ! D46 D(18,11,23,15) 14.1156 -DE/DX = -0.0001 ! ! D47 D(18,11,23,16) 121.0746 -DE/DX = -0.0003 ! ! D48 D(2,12,14,18) 102.2682 -DE/DX = 0.0015 ! ! D49 D(2,12,14,22) 43.6898 -DE/DX = 0.001 ! ! D50 D(9,12,14,18) -23.7271 -DE/DX = 0.0009 ! ! D51 D(9,12,14,22) -82.3055 -DE/DX = 0.0004 ! ! D52 D(13,12,14,18) -142.0602 -DE/DX = 0.001 ! ! D53 D(13,12,14,22) 159.3615 -DE/DX = 0.0005 ! ! D54 D(12,14,18,11) 25.8892 -DE/DX = -0.0009 ! ! D55 D(12,14,18,15) -70.8163 -DE/DX = -0.0015 ! ! D56 D(22,14,18,11) 116.0691 -DE/DX = 0.0008 ! ! D57 D(22,14,18,15) 19.3636 -DE/DX = 0.0001 ! ! D58 D(12,14,22,15) 104.9404 -DE/DX = 0.0006 ! ! D59 D(12,14,22,17) -2.013 -DE/DX = 0.0008 ! ! D60 D(18,14,22,15) -14.1983 -DE/DX = 0.0001 ! ! D61 D(18,14,22,17) -121.1517 -DE/DX = 0.0003 ! ! D62 D(21,15,18,11) 149.0102 -DE/DX = 0.0001 ! ! D63 D(21,15,18,14) -149.172 -DE/DX = -0.0001 ! ! D64 D(22,15,18,11) -88.7554 -DE/DX = -0.0001 ! ! D65 D(22,15,18,14) -26.9376 -DE/DX = -0.0004 ! ! D66 D(23,15,18,11) 26.7495 -DE/DX = 0.0004 ! ! D67 D(23,15,18,14) 88.5673 -DE/DX = 0.0001 ! ! D68 D(18,15,22,14) 25.7635 -DE/DX = -0.0001 ! ! D69 D(18,15,22,17) 116.4305 -DE/DX = 0.0013 ! ! D70 D(21,15,22,14) 152.5032 -DE/DX = -0.0006 ! ! D71 D(21,15,22,17) -116.8298 -DE/DX = 0.0008 ! ! D72 D(23,15,22,14) -91.1711 -DE/DX = -0.0004 ! ! D73 D(23,15,22,17) -0.5041 -DE/DX = 0.001 ! ! D74 D(18,15,23,11) -25.663 -DE/DX = 0.0001 ! ! D75 D(18,15,23,16) -116.4235 -DE/DX = -0.0013 ! ! D76 D(21,15,23,11) -152.4233 -DE/DX = 0.0006 ! ! D77 D(21,15,23,16) 116.8162 -DE/DX = -0.0008 ! ! D78 D(22,15,23,11) 91.2534 -DE/DX = 0.0004 ! ! D79 D(22,15,23,16) 0.4929 -DE/DX = -0.001 ! ! D80 D(19,16,17,20) -0.2003 -DE/DX = 0.0 ! ! D81 D(19,16,17,22) 155.0815 -DE/DX = 0.0004 ! ! D82 D(23,16,17,20) -155.3012 -DE/DX = -0.0004 ! ! D83 D(23,16,17,22) -0.0194 -DE/DX = 0.0 ! ! D84 D(17,16,23,11) -89.6095 -DE/DX = 0.0007 ! ! D85 D(17,16,23,15) -0.3017 -DE/DX = 0.0007 ! ! D86 D(19,16,23,11) 109.0951 -DE/DX = 0.0003 ! ! D87 D(19,16,23,15) -161.5971 -DE/DX = 0.0003 ! ! D88 D(16,17,22,14) 89.4051 -DE/DX = -0.0007 ! ! D89 D(16,17,22,15) 0.3324 -DE/DX = -0.0006 ! ! D90 D(20,17,22,14) -109.1605 -DE/DX = -0.0003 ! ! D91 D(20,17,22,15) 161.7668 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332073 0.899032 0.042286 2 6 0 -1.996774 0.919126 -0.242184 3 6 0 -3.364410 3.286777 -0.251478 4 6 0 -4.050053 2.141799 0.037367 5 1 0 -3.895038 -0.027373 0.097762 6 1 0 -1.443322 -0.000886 -0.433534 7 1 0 -3.884103 4.224927 -0.449455 8 1 0 -5.133989 2.117231 0.088900 9 6 0 -1.905422 3.441271 0.087404 10 1 0 -1.845424 3.906114 1.094824 11 1 0 -1.429044 4.164966 -0.604559 12 6 0 -1.134742 2.107917 0.090818 13 1 0 -0.701808 1.933083 1.099065 14 1 0 -0.269969 2.156132 -0.601538 15 6 0 -0.838089 3.156009 -3.085852 16 6 0 -2.983096 2.715061 -2.370404 17 6 0 -2.297558 1.524917 -2.367395 18 1 0 -0.098669 3.583019 -2.396748 19 1 0 -4.014780 2.992606 -2.447191 20 1 0 -2.574681 0.492753 -2.438191 21 1 0 -0.623281 3.277113 -4.156026 22 8 0 -0.971308 1.735807 -2.804163 23 8 0 -2.133723 3.754762 -2.808951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365412 0.000000 3 C 2.405965 2.734280 0.000000 4 C 1.435266 2.406041 1.365471 0.000000 5 H 1.085465 2.148215 3.374482 2.175543 0.000000 6 H 2.145609 1.090571 3.812146 3.407036 2.508762 7 H 3.407070 3.812256 1.090597 2.145684 4.287380 8 H 2.175565 3.374492 2.148280 1.085439 2.476773 9 C 2.915536 2.545230 1.505774 2.508102 3.998772 10 H 3.515751 3.276064 2.122127 3.015197 4.546138 11 H 3.834873 3.314983 2.154420 3.372679 4.914274 12 C 2.508390 1.505727 2.545250 2.915997 3.489805 13 H 3.017340 2.122263 3.278095 3.518738 3.878494 14 H 3.372134 2.154338 3.313075 3.833724 4.289270 15 C 4.593380 3.799032 3.799089 4.593455 5.441898 16 C 3.039871 2.954240 2.227579 2.695253 3.800582 17 C 2.696018 2.230241 2.952868 3.038858 3.322430 18 H 4.858762 3.916794 3.918547 4.859575 5.802579 19 H 3.323648 3.637818 2.308826 2.626432 3.951126 20 H 2.625161 2.310458 3.634826 3.320311 2.906016 21 H 5.533411 4.771241 4.770679 5.533195 6.302280 22 O 3.791527 2.877896 3.827356 4.209251 4.480867 23 O 4.209606 3.827254 2.876503 3.791502 5.084855 6 7 8 9 10 6 H 0.000000 7 H 4.880079 0.000000 8 H 4.287235 2.508870 0.000000 9 C 3.511889 2.194883 3.489518 0.000000 10 H 4.214525 2.577334 3.876422 1.111114 0.000000 11 H 4.169386 2.460684 4.289607 1.108820 1.768695 12 C 2.194816 3.511782 3.999258 1.540063 2.178671 13 H 2.576615 4.216333 4.549569 2.178710 2.280510 14 H 2.461241 4.167134 4.912933 2.191102 2.902092 15 C 4.167383 4.167898 5.441771 3.360079 4.365253 16 C 3.674063 2.604142 3.321434 2.780213 3.836758 17 C 2.607223 3.672284 3.798626 3.138825 4.226285 18 H 4.301939 4.305056 5.803571 3.074973 3.917476 19 H 4.430373 2.350882 2.907004 3.327892 4.252819 20 H 2.354209 4.427051 3.946540 3.939581 4.966391 21 H 5.027394 5.026925 6.301683 4.435936 5.427771 22 O 2.976371 4.497193 5.083623 3.484586 4.547132 23 O 4.497127 2.975249 4.481143 2.922203 3.917331 11 12 13 14 15 11 H 0.000000 12 C 2.191258 0.000000 13 H 2.900432 1.111108 0.000000 14 H 2.319240 1.108834 1.768696 0.000000 15 C 2.742997 3.358234 4.362070 2.737577 0.000000 16 C 2.763243 3.137300 4.225279 3.286692 2.303770 17 C 3.291164 2.781158 3.837886 2.761847 2.303625 18 H 2.306621 3.072029 3.912387 2.299594 1.097243 19 H 3.384635 3.939388 4.967324 4.257902 3.244372 20 H 4.261436 3.328373 4.253750 3.384054 3.244711 21 H 3.748393 4.434444 5.424810 3.743770 1.098217 22 O 3.308866 2.923370 3.917492 2.349491 1.453983 23 O 2.350358 3.481195 4.543290 3.301797 1.453908 16 17 18 19 20 16 C 0.000000 17 C 1.373467 0.000000 18 H 3.012302 3.011936 0.000000 19 H 1.071120 2.260382 3.960688 0.000000 20 H 2.260542 1.071061 3.960063 2.885001 0.000000 21 H 3.012154 3.012075 1.861143 3.808323 3.809407 22 O 2.279117 1.412155 2.083189 3.312053 2.061535 23 O 1.412351 2.279039 2.083471 2.061583 3.312493 21 22 23 21 H 0.000000 22 O 2.079490 0.000000 23 O 2.079470 2.329680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025282 0.718935 -0.702238 2 6 0 1.148547 1.367320 0.119519 3 6 0 1.148349 -1.366957 0.115511 4 6 0 2.025198 -0.716330 -0.704448 5 1 0 2.589294 1.240810 -1.468900 6 1 0 0.974825 2.440292 0.030641 7 1 0 0.974938 -2.439783 0.023991 8 1 0 2.588816 -1.235961 -1.472885 9 6 0 0.698932 -0.771710 1.423586 10 1 0 1.388840 -1.141995 2.211932 11 1 0 -0.302506 -1.162769 1.695021 12 6 0 0.697288 0.768351 1.425204 13 1 0 1.384209 1.138506 2.216208 14 1 0 -0.305798 1.156469 1.694826 15 6 0 -2.388711 0.000182 0.346195 16 6 0 -0.653169 -0.686603 -1.004204 17 6 0 -0.653547 0.686864 -1.004496 18 1 0 -2.277335 0.001006 1.437771 19 1 0 -0.303591 -1.442261 -1.678054 20 1 0 -0.302212 1.442739 -1.677095 21 1 0 -3.420014 -0.000250 -0.031290 22 8 0 -1.705234 1.165020 -0.192398 23 8 0 -1.704576 -1.164660 -0.191346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987839 1.0854877 1.0087449 ********************************************************************** 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 -- -1.17330 -1.08407 -1.06329 -0.97369 -0.94941 Alpha occ. eigenvalues -- -0.94753 -0.87515 -0.80695 -0.78885 -0.76266 Alpha occ. eigenvalues -- -0.65848 -0.64635 -0.62626 -0.59715 -0.57485 Alpha occ. eigenvalues -- -0.57113 -0.55787 -0.52764 -0.50782 -0.50225 Alpha occ. eigenvalues -- -0.48915 -0.48848 -0.47567 -0.46249 -0.43250 Alpha occ. eigenvalues -- -0.42600 -0.42228 -0.39524 -0.31251 -0.30490 Alpha virt. eigenvalues -- 0.01642 0.02002 0.05779 0.07763 0.08351 Alpha virt. eigenvalues -- 0.10703 0.15028 0.15311 0.15853 0.17015 Alpha virt. eigenvalues -- 0.17685 0.17694 0.18305 0.18425 0.19917 Alpha virt. eigenvalues -- 0.20511 0.20882 0.20886 0.21680 0.21726 Alpha virt. eigenvalues -- 0.22324 0.23056 0.23375 0.23773 0.23990 Alpha virt. eigenvalues -- 0.24124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088446 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.203655 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.869199 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858232 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257241 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861607 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855967 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257170 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861616 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855996 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.793291 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.001560 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.001591 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875243 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.813901 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.813855 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872225 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.420216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.420395 Mulliken charges: 1 1 C -0.203153 2 C -0.088446 3 C -0.088009 4 C -0.203655 5 H 0.141734 6 H 0.130837 7 H 0.130801 8 H 0.141768 9 C -0.257241 10 H 0.138393 11 H 0.144033 12 C -0.257170 13 H 0.138384 14 H 0.144004 15 C 0.206709 16 C -0.001560 17 C -0.001591 18 H 0.124757 19 H 0.186099 20 H 0.186145 21 H 0.127775 22 O -0.420216 23 O -0.420395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061419 2 C 0.042391 3 C 0.042792 4 C -0.061887 9 C 0.025185 12 C 0.025217 15 C 0.459240 16 C 0.184539 17 C 0.184554 22 O -0.420216 23 O -0.420395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2039 Y= -0.0004 Z= 0.2767 Tot= 0.3437 N-N= 3.827862079724D+02 E-N=-6.892345523539D+02 KE=-3.755035426768D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C9H12O2|DP2615|15-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,-3.3320729382,0.8990319331,0.04228553 53|C,-1.9967736653,0.9191255768,-0.2421843477|C,-3.3644101057,3.286777 1057,-0.2514775176|C,-4.0500530212,2.1417989356,0.0373669131|H,-3.8950 376538,-0.0273733465,0.0977617015|H,-1.443321835,-0.0008864462,-0.4335 344157|H,-3.884102739,4.2249273499,-0.4494546326|H,-5.133989321,2.1172 30722,0.0889004001|C,-1.9054218723,3.4412714149,0.0874041687|H,-1.8454 242823,3.906113834,1.0948241978|H,-1.4290436386,4.1649657217,-0.604559 0507|C,-1.1347424711,2.1079169208,0.0908183148|H,-0.7018075556,1.93308 34996,1.0990654659|H,-0.2699694683,2.156131876,-0.6015377313|C,-0.8380 888055,3.1560086857,-3.0858517303|C,-2.9830957165,2.7150608268,-2.3704 039865|C,-2.2975582116,1.5249173887,-2.3673946351|H,-0.0986693103,3.58 30191306,-2.3967480351|H,-4.0147795572,2.992605627,-2.447191202|H,-2.5 746808416,0.4927529099,-2.4381908114|H,-0.6232813236,3.2771133839,-4.1 560257241|O,-0.9713075262,1.7358071724,-2.804163204|O,-2.1337233301,3. 7547616278,-2.8089505133||Version=EM64W-G09RevD.01|State=1-A|HF=-0.010 1633|RMSD=4.702e-009|RMSF=5.516e-003|Dipole=0.1168985,0.0675192,-0.007 7979|PG=C01 [X(C9H12O2)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 11 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 09:31:29 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3320729382,0.8990319331,0.0422855353 C,0,-1.9967736653,0.9191255768,-0.2421843477 C,0,-3.3644101057,3.2867771057,-0.2514775176 C,0,-4.0500530212,2.1417989356,0.0373669131 H,0,-3.8950376538,-0.0273733465,0.0977617015 H,0,-1.443321835,-0.0008864462,-0.4335344157 H,0,-3.884102739,4.2249273499,-0.4494546326 H,0,-5.133989321,2.117230722,0.0889004001 C,0,-1.9054218723,3.4412714149,0.0874041687 H,0,-1.8454242823,3.906113834,1.0948241978 H,0,-1.4290436386,4.1649657217,-0.6045590507 C,0,-1.1347424711,2.1079169208,0.0908183148 H,0,-0.7018075556,1.9330834996,1.0990654659 H,0,-0.2699694683,2.156131876,-0.6015377313 C,0,-0.8380888055,3.1560086857,-3.0858517303 C,0,-2.9830957165,2.7150608268,-2.3704039865 C,0,-2.2975582116,1.5249173887,-2.3673946351 H,0,-0.0986693103,3.5830191306,-2.3967480351 H,0,-4.0147795572,2.992605627,-2.447191202 H,0,-2.5746808416,0.4927529099,-2.4381908114 H,0,-0.6232813236,3.2771133839,-4.1560257241 O,0,-0.9713075262,1.7358071724,-2.804163204 O,0,-2.1337233301,3.7547616278,-2.8089505133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3654 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4353 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5057 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2302 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.3655 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5058 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2276 frozen, calculate D2E/DX2 analyt! ! R11 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1111 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5401 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.3066 calculate D2E/DX2 analytically ! ! R16 R(11,23) 2.3504 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.2996 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3495 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0972 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(15,22) 1.454 calculate D2E/DX2 analytically ! ! R24 R(15,23) 1.4539 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3735 calculate D2E/DX2 analytically ! ! R26 R(16,19) 1.0711 calculate D2E/DX2 analytically ! ! R27 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R28 R(17,20) 1.0711 calculate D2E/DX2 analytically ! ! R29 R(17,22) 1.4122 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4084 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0331 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6676 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3615 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.6964 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 114.4755 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3615 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 121.6651 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 114.4759 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.3983 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.6716 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.0363 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 107.4153 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 110.0473 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 113.3621 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.6384 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.4615 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.5765 calculate D2E/DX2 analytically ! ! A19 A(9,11,18) 124.611 calculate D2E/DX2 analytically ! ! A20 A(9,11,23) 110.034 calculate D2E/DX2 analytically ! ! A21 A(18,11,23) 53.1422 calculate D2E/DX2 analytically ! ! A22 A(2,12,9) 113.3634 calculate D2E/DX2 analytically ! ! A23 A(2,12,13) 107.429 calculate D2E/DX2 analytically ! ! A24 A(2,12,14) 110.0433 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 109.4648 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5635 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 105.638 calculate D2E/DX2 analytically ! ! A28 A(12,14,18) 124.9263 calculate D2E/DX2 analytically ! ! A29 A(12,14,22) 110.1688 calculate D2E/DX2 analytically ! ! A30 A(18,14,22) 53.2287 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 115.9298 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.6748 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7022 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.3259 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.3294 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4816 calculate D2E/DX2 analytically ! ! A37 A(17,16,19) 134.8651 calculate D2E/DX2 analytically ! ! A38 A(17,16,23) 109.7795 calculate D2E/DX2 analytically ! ! A39 A(19,16,23) 111.4839 calculate D2E/DX2 analytically ! ! A40 A(16,17,20) 134.8916 calculate D2E/DX2 analytically ! ! A41 A(16,17,22) 109.7966 calculate D2E/DX2 analytically ! ! A42 A(20,17,22) 111.498 calculate D2E/DX2 analytically ! ! A43 A(11,18,14) 60.4638 calculate D2E/DX2 analytically ! ! A44 A(11,18,15) 101.3894 calculate D2E/DX2 analytically ! ! A45 A(14,18,15) 101.4555 calculate D2E/DX2 analytically ! ! A46 A(14,22,15) 88.8272 calculate D2E/DX2 analytically ! ! A47 A(14,22,17) 90.9801 calculate D2E/DX2 analytically ! ! A48 A(15,22,17) 106.9681 calculate D2E/DX2 analytically ! ! A49 A(11,23,15) 89.0443 calculate D2E/DX2 analytically ! ! A50 A(11,23,16) 91.0063 calculate D2E/DX2 analytically ! ! A51 A(15,23,16) 106.9715 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -168.5505 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 30.2555 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.4955 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -160.6985 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0057 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 169.3986 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -169.4266 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.0223 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -28.7885 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 92.2807 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -153.1825 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) 168.8161 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -70.1148 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 44.422 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 168.5994 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.4295 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) -30.3204 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) 160.6507 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -92.0468 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 153.4213 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) 29.0079 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 70.2425 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -44.2894 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) -168.7028 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,18) -102.1999 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,23) -43.8074 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,18) 142.1424 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,23) -159.4652 calculate D2E/DX2 analytically ! ! D29 D(12,9,11,18) 23.8062 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,23) 82.1986 calculate D2E/DX2 analytically ! ! D31 D(3,9,12,2) -0.1375 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) -120.0534 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,14) 123.9739 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,2) 119.7578 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) -0.1581 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -116.1308 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,2) -124.2634 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) 115.8207 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) -0.152 calculate D2E/DX2 analytically ! ! D40 D(9,11,18,14) -25.8996 calculate D2E/DX2 analytically ! ! D41 D(9,11,18,15) 70.9186 calculate D2E/DX2 analytically ! ! D42 D(23,11,18,14) -116.0625 calculate D2E/DX2 analytically ! ! D43 D(23,11,18,15) -19.2444 calculate D2E/DX2 analytically ! ! D44 D(9,11,23,15) -104.717 calculate D2E/DX2 analytically ! ! D45 D(9,11,23,16) 2.2421 calculate D2E/DX2 analytically ! ! D46 D(18,11,23,15) 14.1156 calculate D2E/DX2 analytically ! ! D47 D(18,11,23,16) 121.0746 calculate D2E/DX2 analytically ! ! D48 D(2,12,14,18) 102.2682 calculate D2E/DX2 analytically ! ! D49 D(2,12,14,22) 43.6898 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,18) -23.7271 calculate D2E/DX2 analytically ! ! D51 D(9,12,14,22) -82.3055 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,18) -142.0602 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,22) 159.3615 calculate D2E/DX2 analytically ! ! D54 D(12,14,18,11) 25.8892 calculate D2E/DX2 analytically ! ! D55 D(12,14,18,15) -70.8163 calculate D2E/DX2 analytically ! ! D56 D(22,14,18,11) 116.0691 calculate D2E/DX2 analytically ! ! D57 D(22,14,18,15) 19.3636 calculate D2E/DX2 analytically ! ! D58 D(12,14,22,15) 104.9404 calculate D2E/DX2 analytically ! ! D59 D(12,14,22,17) -2.013 calculate D2E/DX2 analytically ! ! D60 D(18,14,22,15) -14.1983 calculate D2E/DX2 analytically ! ! D61 D(18,14,22,17) -121.1517 calculate D2E/DX2 analytically ! ! D62 D(21,15,18,11) 149.0102 calculate D2E/DX2 analytically ! ! D63 D(21,15,18,14) -149.172 calculate D2E/DX2 analytically ! ! D64 D(22,15,18,11) -88.7554 calculate D2E/DX2 analytically ! ! D65 D(22,15,18,14) -26.9376 calculate D2E/DX2 analytically ! ! D66 D(23,15,18,11) 26.7495 calculate D2E/DX2 analytically ! ! D67 D(23,15,18,14) 88.5673 calculate D2E/DX2 analytically ! ! D68 D(18,15,22,14) 25.7635 calculate D2E/DX2 analytically ! ! D69 D(18,15,22,17) 116.4305 calculate D2E/DX2 analytically ! ! D70 D(21,15,22,14) 152.5032 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,17) -116.8298 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,14) -91.1711 calculate D2E/DX2 analytically ! ! D73 D(23,15,22,17) -0.5041 calculate D2E/DX2 analytically ! ! D74 D(18,15,23,11) -25.663 calculate D2E/DX2 analytically ! ! D75 D(18,15,23,16) -116.4235 calculate D2E/DX2 analytically ! ! D76 D(21,15,23,11) -152.4233 calculate D2E/DX2 analytically ! ! D77 D(21,15,23,16) 116.8162 calculate D2E/DX2 analytically ! ! D78 D(22,15,23,11) 91.2534 calculate D2E/DX2 analytically ! ! D79 D(22,15,23,16) 0.4929 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) -0.2003 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,22) 155.0815 calculate D2E/DX2 analytically ! ! D82 D(23,16,17,20) -155.3012 calculate D2E/DX2 analytically ! ! D83 D(23,16,17,22) -0.0194 calculate D2E/DX2 analytically ! ! D84 D(17,16,23,11) -89.6095 calculate D2E/DX2 analytically ! ! D85 D(17,16,23,15) -0.3017 calculate D2E/DX2 analytically ! ! D86 D(19,16,23,11) 109.0951 calculate D2E/DX2 analytically ! ! D87 D(19,16,23,15) -161.5971 calculate D2E/DX2 analytically ! ! D88 D(16,17,22,14) 89.4051 calculate D2E/DX2 analytically ! ! D89 D(16,17,22,15) 0.3324 calculate D2E/DX2 analytically ! ! D90 D(20,17,22,14) -109.1605 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) 161.7668 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332073 0.899032 0.042286 2 6 0 -1.996774 0.919126 -0.242184 3 6 0 -3.364410 3.286777 -0.251478 4 6 0 -4.050053 2.141799 0.037367 5 1 0 -3.895038 -0.027373 0.097762 6 1 0 -1.443322 -0.000886 -0.433534 7 1 0 -3.884103 4.224927 -0.449455 8 1 0 -5.133989 2.117231 0.088900 9 6 0 -1.905422 3.441271 0.087404 10 1 0 -1.845424 3.906114 1.094824 11 1 0 -1.429044 4.164966 -0.604559 12 6 0 -1.134742 2.107917 0.090818 13 1 0 -0.701808 1.933083 1.099065 14 1 0 -0.269969 2.156132 -0.601538 15 6 0 -0.838089 3.156009 -3.085852 16 6 0 -2.983096 2.715061 -2.370404 17 6 0 -2.297558 1.524917 -2.367395 18 1 0 -0.098669 3.583019 -2.396748 19 1 0 -4.014780 2.992606 -2.447191 20 1 0 -2.574681 0.492753 -2.438191 21 1 0 -0.623281 3.277113 -4.156026 22 8 0 -0.971308 1.735807 -2.804163 23 8 0 -2.133723 3.754762 -2.808951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365412 0.000000 3 C 2.405965 2.734280 0.000000 4 C 1.435266 2.406041 1.365471 0.000000 5 H 1.085465 2.148215 3.374482 2.175543 0.000000 6 H 2.145609 1.090571 3.812146 3.407036 2.508762 7 H 3.407070 3.812256 1.090597 2.145684 4.287380 8 H 2.175565 3.374492 2.148280 1.085439 2.476773 9 C 2.915536 2.545230 1.505774 2.508102 3.998772 10 H 3.515751 3.276064 2.122127 3.015197 4.546138 11 H 3.834873 3.314983 2.154420 3.372679 4.914274 12 C 2.508390 1.505727 2.545250 2.915997 3.489805 13 H 3.017340 2.122263 3.278095 3.518738 3.878494 14 H 3.372134 2.154338 3.313075 3.833724 4.289270 15 C 4.593380 3.799032 3.799089 4.593455 5.441898 16 C 3.039871 2.954240 2.227579 2.695253 3.800582 17 C 2.696018 2.230241 2.952868 3.038858 3.322430 18 H 4.858762 3.916794 3.918547 4.859575 5.802579 19 H 3.323648 3.637818 2.308826 2.626432 3.951126 20 H 2.625161 2.310458 3.634826 3.320311 2.906016 21 H 5.533411 4.771241 4.770679 5.533195 6.302280 22 O 3.791527 2.877896 3.827356 4.209251 4.480867 23 O 4.209606 3.827254 2.876503 3.791502 5.084855 6 7 8 9 10 6 H 0.000000 7 H 4.880079 0.000000 8 H 4.287235 2.508870 0.000000 9 C 3.511889 2.194883 3.489518 0.000000 10 H 4.214525 2.577334 3.876422 1.111114 0.000000 11 H 4.169386 2.460684 4.289607 1.108820 1.768695 12 C 2.194816 3.511782 3.999258 1.540063 2.178671 13 H 2.576615 4.216333 4.549569 2.178710 2.280510 14 H 2.461241 4.167134 4.912933 2.191102 2.902092 15 C 4.167383 4.167898 5.441771 3.360079 4.365253 16 C 3.674063 2.604142 3.321434 2.780213 3.836758 17 C 2.607223 3.672284 3.798626 3.138825 4.226285 18 H 4.301939 4.305056 5.803571 3.074973 3.917476 19 H 4.430373 2.350882 2.907004 3.327892 4.252819 20 H 2.354209 4.427051 3.946540 3.939581 4.966391 21 H 5.027394 5.026925 6.301683 4.435936 5.427771 22 O 2.976371 4.497193 5.083623 3.484586 4.547132 23 O 4.497127 2.975249 4.481143 2.922203 3.917331 11 12 13 14 15 11 H 0.000000 12 C 2.191258 0.000000 13 H 2.900432 1.111108 0.000000 14 H 2.319240 1.108834 1.768696 0.000000 15 C 2.742997 3.358234 4.362070 2.737577 0.000000 16 C 2.763243 3.137300 4.225279 3.286692 2.303770 17 C 3.291164 2.781158 3.837886 2.761847 2.303625 18 H 2.306621 3.072029 3.912387 2.299594 1.097243 19 H 3.384635 3.939388 4.967324 4.257902 3.244372 20 H 4.261436 3.328373 4.253750 3.384054 3.244711 21 H 3.748393 4.434444 5.424810 3.743770 1.098217 22 O 3.308866 2.923370 3.917492 2.349491 1.453983 23 O 2.350358 3.481195 4.543290 3.301797 1.453908 16 17 18 19 20 16 C 0.000000 17 C 1.373467 0.000000 18 H 3.012302 3.011936 0.000000 19 H 1.071120 2.260382 3.960688 0.000000 20 H 2.260542 1.071061 3.960063 2.885001 0.000000 21 H 3.012154 3.012075 1.861143 3.808323 3.809407 22 O 2.279117 1.412155 2.083189 3.312053 2.061535 23 O 1.412351 2.279039 2.083471 2.061583 3.312493 21 22 23 21 H 0.000000 22 O 2.079490 0.000000 23 O 2.079470 2.329680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025282 0.718935 -0.702238 2 6 0 1.148547 1.367320 0.119519 3 6 0 1.148349 -1.366957 0.115511 4 6 0 2.025198 -0.716330 -0.704448 5 1 0 2.589294 1.240810 -1.468900 6 1 0 0.974825 2.440292 0.030641 7 1 0 0.974938 -2.439783 0.023991 8 1 0 2.588816 -1.235961 -1.472885 9 6 0 0.698932 -0.771710 1.423586 10 1 0 1.388840 -1.141995 2.211932 11 1 0 -0.302506 -1.162769 1.695021 12 6 0 0.697288 0.768351 1.425204 13 1 0 1.384209 1.138506 2.216208 14 1 0 -0.305798 1.156469 1.694826 15 6 0 -2.388711 0.000182 0.346195 16 6 0 -0.653169 -0.686603 -1.004204 17 6 0 -0.653547 0.686864 -1.004496 18 1 0 -2.277335 0.001006 1.437771 19 1 0 -0.303591 -1.442261 -1.678054 20 1 0 -0.302212 1.442739 -1.677095 21 1 0 -3.420014 -0.000250 -0.031290 22 8 0 -1.705234 1.165020 -0.192398 23 8 0 -1.704576 -1.164660 -0.191346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8987839 1.0854877 1.0087449 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 382.7862079724 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo opt pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101633473246E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.43D-01 Max=3.90D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.04D-02 Max=2.82D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.74D-03 Max=5.87D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.39D-04 Max=8.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.57D-04 Max=1.80D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.60D-05 Max=4.72D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.27D-06 Max=6.35D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.67D-07 Max=6.07D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=1.23D-07 Max=1.92D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=3.91D-08 Max=7.44D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=1.36D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.00D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 77.70 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 -- -1.17330 -1.08407 -1.06329 -0.97369 -0.94941 Alpha occ. eigenvalues -- -0.94753 -0.87515 -0.80695 -0.78885 -0.76266 Alpha occ. eigenvalues -- -0.65848 -0.64635 -0.62626 -0.59715 -0.57485 Alpha occ. eigenvalues -- -0.57113 -0.55787 -0.52764 -0.50782 -0.50225 Alpha occ. eigenvalues -- -0.48915 -0.48848 -0.47567 -0.46249 -0.43250 Alpha occ. eigenvalues -- -0.42600 -0.42228 -0.39524 -0.31251 -0.30490 Alpha virt. eigenvalues -- 0.01642 0.02002 0.05779 0.07763 0.08351 Alpha virt. eigenvalues -- 0.10703 0.15028 0.15311 0.15853 0.17015 Alpha virt. eigenvalues -- 0.17685 0.17694 0.18305 0.18425 0.19917 Alpha virt. eigenvalues -- 0.20511 0.20882 0.20886 0.21680 0.21726 Alpha virt. eigenvalues -- 0.22324 0.23056 0.23375 0.23773 0.23990 Alpha virt. eigenvalues -- 0.24124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088446 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088009 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.203655 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.869199 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858232 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257241 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861607 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855967 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257170 13 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861616 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855996 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.793291 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.001560 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.001591 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875243 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.813901 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.813855 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872225 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.420216 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.420395 Mulliken charges: 1 1 C -0.203153 2 C -0.088446 3 C -0.088009 4 C -0.203655 5 H 0.141734 6 H 0.130837 7 H 0.130801 8 H 0.141768 9 C -0.257241 10 H 0.138393 11 H 0.144033 12 C -0.257170 13 H 0.138384 14 H 0.144004 15 C 0.206709 16 C -0.001560 17 C -0.001591 18 H 0.124757 19 H 0.186099 20 H 0.186145 21 H 0.127775 22 O -0.420216 23 O -0.420395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061419 2 C 0.042391 3 C 0.042792 4 C -0.061887 9 C 0.025185 12 C 0.025217 15 C 0.459240 16 C 0.184539 17 C 0.184554 22 O -0.420216 23 O -0.420395 APT charges: 1 1 C -0.263589 2 C -0.028703 3 C -0.027836 4 C -0.264732 5 H 0.166922 6 H 0.133764 7 H 0.133846 8 H 0.167017 9 C -0.268959 10 H 0.132068 11 H 0.137284 12 C -0.268981 13 H 0.132135 14 H 0.137171 15 C 0.391203 16 C 0.126846 17 C 0.128005 18 H 0.073590 19 H 0.175732 20 H 0.175665 21 H 0.098416 22 O -0.593859 23 O -0.593118 Sum of APT charges = -0.00011 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.096667 2 C 0.105062 3 C 0.106011 4 C -0.097715 9 C 0.000392 12 C 0.000325 15 C 0.563209 16 C 0.302579 17 C 0.303670 22 O -0.593859 23 O -0.593118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2039 Y= -0.0004 Z= 0.2767 Tot= 0.3437 N-N= 3.827862079724D+02 E-N=-6.892345523504D+02 KE=-3.755035426885D+01 Exact polarizability: 85.851 -0.013 86.524 -16.460 0.017 60.723 Approx polarizability: 66.286 -0.016 81.749 -18.514 0.018 46.281 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 --- -427.0461 -64.7998 -56.5299 -26.6300 0.0099 0.0170 Low frequencies --- 0.0244 63.8903 159.6721 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.0163117 5.9934188 13.9874886 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 -- -427.0460 60.5548 159.0341 Red. masses -- 6.7379 4.2451 2.9152 Frc consts -- 0.7240 0.0092 0.0434 IR Inten -- 1.5693 0.0385 6.4534 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 -0.06 0.10 0.04 0.05 0.00 -0.04 2 6 0.32 0.09 0.16 -0.12 -0.02 0.07 0.06 0.00 -0.02 3 6 0.32 -0.09 0.16 0.12 -0.02 -0.07 0.06 0.00 -0.02 4 6 0.01 -0.06 0.02 0.06 0.10 -0.04 0.05 0.00 -0.04 5 1 -0.10 -0.04 -0.13 -0.10 0.19 0.08 0.04 0.00 -0.04 6 1 0.22 0.07 0.14 -0.23 -0.04 0.12 0.08 0.00 -0.01 7 1 0.22 -0.07 0.14 0.23 -0.04 -0.12 0.07 0.00 -0.01 8 1 -0.10 0.04 -0.13 0.09 0.19 -0.07 0.04 0.00 -0.04 9 6 0.02 0.00 -0.01 0.07 -0.13 -0.04 0.08 0.00 -0.01 10 1 -0.12 0.02 0.13 0.09 -0.12 -0.05 0.09 -0.01 -0.02 11 1 -0.02 0.00 -0.16 0.09 -0.23 -0.07 0.08 0.01 0.00 12 6 0.02 0.00 -0.01 -0.07 -0.13 0.04 0.08 0.00 -0.01 13 1 -0.12 -0.02 0.13 -0.09 -0.12 0.05 0.09 0.01 -0.01 14 1 -0.02 0.00 -0.16 -0.09 -0.23 0.07 0.08 -0.02 -0.01 15 6 -0.05 0.00 0.02 0.00 0.17 0.00 -0.25 0.00 -0.20 16 6 -0.27 0.06 -0.21 -0.03 -0.10 0.09 0.01 0.00 0.12 17 6 -0.27 -0.06 -0.21 0.03 -0.10 -0.09 0.01 0.00 0.12 18 1 -0.03 0.00 0.01 0.00 0.34 0.00 -0.63 0.00 -0.16 19 1 0.17 -0.08 0.20 -0.08 -0.21 0.19 0.02 0.00 0.12 20 1 0.17 0.08 0.20 0.08 -0.21 -0.19 0.02 0.00 0.12 21 1 -0.05 0.00 0.02 0.00 0.15 0.00 -0.12 0.00 -0.56 22 8 -0.04 0.01 0.01 0.04 0.07 -0.19 -0.06 0.00 0.05 23 8 -0.04 -0.01 0.01 -0.04 0.07 0.19 -0.06 0.00 0.05 4 5 6 A A A Frequencies -- 180.0246 194.8103 213.3486 Red. masses -- 5.7675 2.9797 3.9477 Frc consts -- 0.1101 0.0666 0.1059 IR Inten -- 0.4399 0.0071 8.6506 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 0.05 0.10 -0.02 0.07 -0.13 0.00 -0.04 2 6 0.15 0.13 0.11 0.16 0.03 0.09 -0.02 0.00 0.08 3 6 -0.15 0.13 -0.11 -0.16 0.03 -0.09 -0.01 0.00 0.09 4 6 -0.07 0.11 -0.05 -0.10 -0.02 -0.07 -0.13 0.00 -0.04 5 1 0.11 0.11 0.08 0.21 -0.02 0.15 -0.26 0.00 -0.14 6 1 0.16 0.13 0.13 0.28 0.05 0.13 -0.05 -0.01 0.11 7 1 -0.15 0.13 -0.12 -0.28 0.05 -0.12 -0.04 0.01 0.11 8 1 -0.11 0.11 -0.08 -0.21 -0.02 -0.15 -0.26 0.00 -0.14 9 6 -0.08 0.09 -0.06 0.08 0.01 0.01 0.19 0.00 0.16 10 1 -0.10 -0.04 -0.10 0.31 0.09 -0.16 0.31 0.00 0.05 11 1 -0.11 0.16 -0.06 0.18 -0.08 0.25 0.23 0.01 0.29 12 6 0.08 0.09 0.06 -0.08 0.01 -0.01 0.19 0.00 0.15 13 1 0.10 -0.04 0.10 -0.31 0.09 0.16 0.31 0.01 0.05 14 1 0.10 0.16 0.06 -0.18 -0.08 -0.24 0.22 -0.02 0.29 15 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.02 0.00 -0.03 16 6 -0.08 -0.23 0.01 0.03 0.01 0.02 0.03 0.00 0.00 17 6 0.08 -0.23 -0.01 -0.03 0.01 -0.02 0.03 0.00 0.00 18 1 0.00 -0.04 0.00 0.01 0.08 0.00 0.22 0.00 -0.05 19 1 -0.23 -0.28 -0.02 -0.08 0.04 -0.08 0.06 0.00 0.01 20 1 0.23 -0.28 0.02 0.08 0.04 0.08 0.06 0.00 0.01 21 1 0.00 0.21 0.00 0.00 -0.15 0.00 -0.05 0.00 0.16 22 8 0.21 -0.09 0.05 -0.11 -0.01 -0.11 -0.08 0.00 -0.16 23 8 -0.21 -0.09 -0.05 0.10 -0.01 0.11 -0.09 0.00 -0.16 7 8 9 A A A Frequencies -- 226.6437 226.7994 348.9583 Red. masses -- 2.8049 3.2827 2.8782 Frc consts -- 0.0849 0.0995 0.2065 IR Inten -- 2.8708 4.8479 2.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.13 -0.01 0.05 0.09 0.00 0.13 2 6 0.06 0.01 0.00 0.01 -0.02 -0.06 -0.10 -0.02 -0.06 3 6 -0.01 0.02 -0.05 0.07 0.00 -0.02 -0.10 0.02 -0.06 4 6 0.09 0.02 0.04 0.13 -0.01 0.03 0.09 0.00 0.13 5 1 0.09 0.01 0.01 0.25 0.00 0.14 0.19 -0.01 0.19 6 1 0.04 0.00 0.00 0.03 -0.02 -0.09 -0.28 -0.06 -0.17 7 1 0.02 0.02 -0.08 0.05 0.00 -0.03 -0.28 0.06 -0.17 8 1 0.19 0.00 0.12 0.17 -0.01 0.06 0.19 0.01 0.19 9 6 -0.14 -0.01 -0.09 0.12 0.01 0.00 0.11 0.00 0.03 10 1 -0.36 -0.20 0.02 0.28 0.17 -0.07 0.30 0.01 -0.13 11 1 -0.25 0.14 -0.28 0.21 -0.13 0.14 0.17 0.00 0.23 12 6 0.15 -0.01 0.02 -0.11 0.01 -0.09 0.11 0.00 0.03 13 1 0.36 -0.20 -0.07 -0.30 0.16 0.00 0.30 -0.01 -0.13 14 1 0.27 0.15 0.21 -0.20 -0.11 -0.26 0.17 0.00 0.23 15 6 0.00 -0.02 0.07 -0.01 0.02 0.11 -0.03 0.00 -0.02 16 6 0.02 0.01 0.07 -0.03 -0.01 0.07 -0.12 0.00 -0.13 17 6 -0.03 0.01 0.05 0.01 0.00 0.09 -0.12 0.00 -0.13 18 1 0.19 0.06 0.05 0.28 -0.05 0.08 -0.10 0.00 -0.01 19 1 0.01 0.02 0.05 0.01 -0.01 0.10 -0.12 0.01 -0.13 20 1 0.01 0.02 0.07 0.02 -0.02 0.08 -0.12 -0.01 -0.13 21 1 -0.07 -0.12 0.26 -0.10 0.10 0.38 -0.01 0.00 -0.09 22 8 -0.18 -0.02 -0.14 -0.07 0.00 -0.01 0.01 0.00 0.03 23 8 -0.02 -0.01 0.03 -0.21 0.02 -0.15 0.01 0.00 0.03 10 11 12 A A A Frequencies -- 460.4846 517.9983 558.1316 Red. masses -- 2.1332 5.6917 5.7295 Frc consts -- 0.2665 0.8998 1.0516 IR Inten -- 0.3899 0.0926 0.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.03 0.11 0.11 0.17 -0.16 0.00 -0.07 0.11 2 6 -0.08 -0.02 -0.08 0.12 0.06 -0.11 -0.02 -0.03 0.05 3 6 0.08 -0.02 0.08 -0.12 0.06 0.11 0.02 -0.02 -0.05 4 6 -0.15 0.03 -0.11 -0.10 0.17 0.16 0.00 -0.07 -0.12 5 1 0.46 0.07 0.37 0.16 0.04 -0.20 0.09 0.00 0.22 6 1 -0.10 -0.02 -0.09 0.00 0.05 0.09 -0.05 -0.05 -0.06 7 1 0.09 -0.02 0.09 0.00 0.05 -0.09 0.05 -0.03 0.06 8 1 -0.46 0.07 -0.37 -0.16 0.04 0.20 -0.09 -0.01 -0.22 9 6 -0.01 -0.01 0.04 -0.06 -0.22 0.19 0.00 0.06 -0.07 10 1 -0.17 0.00 0.17 -0.01 -0.18 0.17 -0.07 0.01 -0.04 11 1 -0.08 0.03 -0.12 -0.03 -0.19 0.31 -0.03 0.07 -0.15 12 6 0.01 -0.01 -0.04 0.06 -0.22 -0.19 0.00 0.06 0.08 13 1 0.17 0.00 -0.17 0.01 -0.18 -0.17 0.06 0.01 0.04 14 1 0.08 0.03 0.12 0.03 -0.19 -0.31 0.03 0.08 0.14 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.03 0.00 -0.03 0.11 0.00 0.12 0.28 0.01 0.30 17 6 0.03 0.00 0.03 -0.11 0.00 -0.12 -0.28 0.01 -0.30 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.01 -0.01 0.02 0.09 -0.01 0.11 0.28 -0.04 0.33 20 1 -0.01 -0.01 -0.02 -0.10 -0.01 -0.11 -0.28 -0.04 -0.33 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 -0.01 -0.01 0.02 0.01 0.04 0.05 0.02 0.09 23 8 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.05 0.02 -0.09 13 14 15 A A A Frequencies -- 562.4789 693.8130 766.8290 Red. masses -- 5.8445 6.7216 1.1350 Frc consts -- 1.0895 1.9064 0.3932 IR Inten -- 4.5167 1.0696 100.6650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 0.01 0.00 0.00 -0.02 -0.01 -0.04 2 6 -0.03 0.35 -0.02 0.01 -0.01 0.00 0.00 -0.02 0.01 3 6 -0.03 -0.36 -0.03 0.01 0.01 0.00 0.01 0.02 0.01 4 6 -0.14 -0.03 0.16 0.01 0.00 0.00 -0.02 0.01 -0.04 5 1 0.02 -0.19 0.13 -0.01 0.01 -0.02 0.25 0.06 0.21 6 1 0.04 0.35 -0.02 -0.04 -0.02 -0.03 0.31 0.05 0.20 7 1 0.04 -0.35 -0.02 -0.04 0.02 -0.03 0.31 -0.05 0.20 8 1 0.02 0.19 0.12 -0.01 -0.01 -0.02 0.25 -0.06 0.21 9 6 0.06 -0.03 -0.18 -0.02 0.00 0.00 -0.06 0.01 0.00 10 1 0.17 0.12 -0.19 0.02 0.02 -0.02 0.26 0.18 -0.16 11 1 0.09 0.05 0.03 0.01 -0.04 0.03 0.11 -0.18 0.27 12 6 0.06 0.04 -0.18 -0.02 0.00 0.00 -0.06 -0.01 0.00 13 1 0.18 -0.12 -0.19 0.02 -0.02 -0.02 0.26 -0.18 -0.16 14 1 0.10 -0.05 0.03 0.01 0.04 0.03 0.11 0.18 0.27 15 6 0.01 0.00 -0.01 0.22 0.00 -0.17 0.00 0.00 0.00 16 6 0.06 0.00 0.07 -0.15 -0.02 0.14 -0.01 0.00 -0.01 17 6 0.04 0.00 0.06 -0.15 0.02 0.14 -0.01 0.00 -0.01 18 1 0.02 0.00 -0.01 0.32 0.00 -0.19 -0.01 0.00 0.00 19 1 0.09 0.01 0.08 0.15 0.34 -0.12 0.02 -0.03 0.03 20 1 0.08 -0.01 0.07 0.15 -0.34 -0.13 0.02 0.03 0.04 21 1 0.01 0.00 -0.01 0.25 0.00 -0.22 0.00 0.00 -0.01 22 8 0.01 0.01 -0.01 0.00 0.36 -0.01 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.00 -0.36 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 781.5678 802.3468 821.2321 Red. masses -- 6.4021 1.1813 2.2540 Frc consts -- 2.3041 0.4481 0.8956 IR Inten -- 5.8279 2.3013 5.3632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.02 -0.04 -0.01 -0.02 -0.11 -0.07 0.05 2 6 -0.03 0.05 -0.02 -0.02 0.01 -0.01 -0.04 0.12 -0.02 3 6 0.03 0.05 0.02 -0.02 -0.01 -0.01 0.04 0.12 0.02 4 6 0.05 -0.03 -0.02 -0.04 0.01 -0.02 0.11 -0.07 -0.05 5 1 0.01 -0.02 0.06 0.32 0.04 0.28 0.04 -0.05 0.16 6 1 0.27 0.11 0.16 0.23 0.07 0.16 0.39 0.20 0.19 7 1 -0.27 0.11 -0.16 0.22 -0.06 0.15 -0.40 0.20 -0.19 8 1 -0.01 -0.02 -0.06 0.32 -0.04 0.27 -0.04 -0.05 -0.17 9 6 0.01 -0.02 0.03 0.06 0.01 0.02 0.03 -0.04 0.09 10 1 -0.08 -0.03 0.10 -0.20 -0.20 0.13 -0.17 -0.06 0.23 11 1 -0.01 -0.03 -0.06 -0.09 0.19 -0.20 -0.04 -0.06 -0.12 12 6 -0.01 -0.02 -0.03 0.06 -0.01 0.02 -0.03 -0.04 -0.09 13 1 0.09 -0.03 -0.10 -0.20 0.20 0.12 0.18 -0.07 -0.24 14 1 0.02 -0.03 0.07 -0.09 -0.19 -0.19 0.04 -0.05 0.12 15 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.16 0.28 0.16 -0.01 -0.01 -0.01 0.06 -0.05 -0.02 17 6 0.16 0.28 -0.16 -0.01 0.01 -0.01 -0.06 -0.05 0.02 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.14 0.28 0.18 -0.17 0.05 -0.17 -0.13 0.04 -0.22 20 1 0.14 0.28 -0.18 -0.17 -0.05 -0.17 0.14 0.04 0.23 21 1 0.00 0.11 0.00 0.00 0.00 0.01 0.00 0.03 0.00 22 8 0.17 -0.16 -0.12 -0.01 0.01 0.00 -0.01 0.02 0.01 23 8 -0.17 -0.16 0.12 -0.01 -0.01 0.00 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 861.4335 887.6279 916.6187 Red. masses -- 1.2250 1.1013 1.8866 Frc consts -- 0.5356 0.5112 0.9339 IR Inten -- 21.8400 39.0570 4.4394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 0.04 -0.01 0.03 0.01 -0.05 0.13 2 6 0.01 0.04 0.00 0.02 0.02 0.01 0.01 0.11 0.01 3 6 -0.01 0.04 0.00 0.02 -0.02 0.01 -0.01 0.11 0.00 4 6 0.02 -0.02 -0.01 0.04 0.01 0.03 -0.01 -0.05 -0.13 5 1 0.02 -0.03 0.04 -0.20 -0.05 -0.18 -0.28 -0.09 -0.13 6 1 0.15 0.07 0.06 0.20 0.05 0.05 -0.44 -0.01 -0.32 7 1 -0.14 0.07 -0.06 0.20 -0.05 0.05 0.44 -0.01 0.32 8 1 -0.03 -0.03 -0.04 -0.20 0.05 -0.18 0.28 -0.09 0.13 9 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.04 0.05 10 1 0.01 -0.04 -0.02 0.04 0.09 0.00 0.07 -0.06 -0.07 11 1 0.00 -0.02 0.03 0.03 -0.08 0.04 0.01 -0.07 0.21 12 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.06 -0.04 -0.05 13 1 -0.01 -0.04 0.02 0.04 -0.09 0.00 -0.07 -0.06 0.06 14 1 0.00 -0.02 -0.03 0.03 0.09 0.04 -0.01 -0.07 -0.21 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 16 6 -0.07 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.00 17 6 0.07 0.00 0.02 0.01 0.02 0.00 0.01 0.01 0.00 18 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 19 1 0.41 -0.22 0.47 -0.39 0.17 -0.42 -0.07 -0.01 -0.01 20 1 -0.42 -0.22 -0.48 -0.39 -0.16 -0.42 0.06 -0.01 0.01 21 1 0.00 -0.08 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 22 8 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 23 8 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 949.7561 957.1803 980.3895 Red. masses -- 1.4485 1.4798 2.2078 Frc consts -- 0.7698 0.7988 1.2503 IR Inten -- 0.9626 1.2424 43.9059 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 -0.10 -0.03 -0.07 0.01 0.00 0.02 2 6 -0.07 -0.06 -0.02 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.07 0.06 -0.02 -0.01 0.04 0.00 0.00 0.01 0.01 4 6 0.02 0.02 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.02 5 1 -0.29 -0.02 -0.17 0.45 0.01 0.36 -0.04 -0.02 -0.04 6 1 0.40 0.05 0.31 -0.23 -0.02 -0.12 -0.01 0.00 -0.02 7 1 0.40 -0.06 0.31 0.23 -0.02 0.13 0.01 0.00 0.03 8 1 -0.28 0.02 -0.17 -0.45 0.01 -0.36 0.04 -0.02 0.04 9 6 0.03 0.05 -0.05 -0.05 -0.01 -0.03 -0.01 0.00 -0.01 10 1 -0.01 -0.09 -0.08 0.13 -0.03 -0.17 0.04 -0.01 -0.04 11 1 -0.02 0.16 -0.05 0.02 -0.04 0.15 0.00 -0.02 0.02 12 6 0.03 -0.05 -0.05 0.06 -0.01 0.03 0.01 0.00 0.00 13 1 -0.01 0.09 -0.08 -0.13 -0.03 0.17 -0.04 -0.01 0.04 14 1 -0.02 -0.16 -0.05 -0.02 -0.04 -0.15 0.00 -0.02 -0.02 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.24 0.00 16 6 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.03 0.01 -0.03 17 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.03 0.01 0.03 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.20 0.00 19 1 0.11 -0.14 0.19 -0.01 0.03 -0.05 0.45 0.31 -0.13 20 1 0.11 0.14 0.19 0.02 0.04 0.05 -0.45 0.31 0.13 21 1 0.02 0.00 -0.02 0.00 0.03 0.00 0.00 0.46 0.00 22 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.13 -0.01 23 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.13 0.01 25 26 27 A A A Frequencies -- 987.5326 996.9241 1015.2481 Red. masses -- 1.4960 2.5035 1.7136 Frc consts -- 0.8596 1.4660 1.0407 IR Inten -- 2.2528 9.3358 2.1584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.01 0.02 -0.01 -0.05 2 6 0.00 0.01 -0.01 0.02 -0.07 0.11 0.07 0.07 0.01 3 6 0.00 -0.01 -0.01 0.02 0.07 0.11 -0.07 0.07 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.01 0.05 5 1 0.00 -0.01 -0.01 0.02 0.14 0.15 0.13 -0.21 -0.09 6 1 0.01 0.01 -0.02 -0.37 -0.13 0.22 -0.24 -0.02 -0.25 7 1 0.01 -0.01 -0.02 -0.37 0.12 0.23 0.25 -0.02 0.24 8 1 0.00 0.01 -0.01 0.02 -0.14 0.15 -0.13 -0.21 0.09 9 6 0.00 -0.01 0.01 0.04 0.16 -0.14 0.14 -0.01 -0.04 10 1 -0.01 -0.01 0.01 0.04 0.27 -0.04 -0.16 -0.14 0.13 11 1 0.00 -0.01 0.00 0.04 0.12 -0.10 0.02 -0.13 -0.45 12 6 0.00 0.01 0.01 0.04 -0.16 -0.14 -0.14 -0.01 0.04 13 1 -0.01 0.01 0.01 0.05 -0.27 -0.05 0.16 -0.14 -0.13 14 1 0.00 0.01 0.00 0.04 -0.12 -0.09 -0.02 -0.13 0.45 15 6 0.12 0.00 0.15 -0.02 0.00 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 0.01 18 1 -0.67 0.00 0.17 -0.09 0.00 0.03 0.00 0.02 0.00 19 1 -0.01 -0.01 0.00 -0.07 0.17 -0.21 0.03 -0.02 0.04 20 1 -0.01 0.01 0.00 -0.07 -0.17 -0.21 -0.03 -0.01 -0.03 21 1 0.33 0.00 -0.61 0.00 0.00 -0.03 0.00 0.00 0.00 22 8 -0.03 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 -0.03 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.4711 1047.4063 1051.3548 Red. masses -- 1.0479 1.8596 2.6331 Frc consts -- 0.6505 1.2020 1.7148 IR Inten -- 0.0872 36.7465 2.9711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.07 0.06 -0.11 3 6 0.00 0.00 0.00 0.02 0.00 0.02 0.07 0.06 0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 0.00 0.00 0.02 0.01 0.03 0.05 -0.28 -0.20 6 1 0.00 0.00 0.00 -0.10 -0.02 -0.02 0.24 0.11 0.06 7 1 0.00 0.00 0.00 -0.09 0.02 -0.02 -0.24 0.11 -0.06 8 1 0.00 0.00 0.00 0.02 -0.01 0.02 -0.05 -0.28 0.20 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.01 -0.13 10 1 0.01 0.00 -0.01 -0.02 0.10 0.05 0.19 -0.11 -0.31 11 1 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.08 -0.24 -0.03 12 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.02 0.13 13 1 -0.01 0.00 0.01 -0.01 -0.10 0.04 -0.19 -0.11 0.31 14 1 0.00 -0.01 0.00 0.02 0.04 -0.02 -0.08 -0.24 0.03 15 6 0.00 0.01 0.00 0.18 0.00 -0.15 0.00 -0.11 0.00 16 6 0.00 0.00 -0.01 0.00 -0.03 0.01 0.10 0.00 -0.08 17 6 0.00 0.00 0.01 0.00 0.03 0.01 -0.10 0.00 0.08 18 1 0.00 0.75 0.00 0.18 0.00 -0.12 0.00 0.05 0.00 19 1 0.03 0.03 -0.03 -0.45 -0.40 0.19 0.10 -0.01 -0.02 20 1 -0.03 0.03 0.03 -0.45 0.40 0.19 -0.11 0.00 0.03 21 1 0.00 -0.66 0.00 0.14 0.00 -0.13 0.00 0.15 0.00 22 8 0.02 -0.01 0.02 -0.06 -0.05 0.04 0.06 0.03 -0.05 23 8 -0.02 -0.01 -0.02 -0.06 0.05 0.04 -0.06 0.03 0.05 31 32 33 A A A Frequencies -- 1056.2089 1094.7117 1102.9287 Red. masses -- 3.2832 3.1627 1.9846 Frc consts -- 2.1580 2.2331 1.4224 IR Inten -- 20.3611 25.4536 1.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.03 -0.05 0.01 0.07 0.11 -0.06 2 6 -0.05 0.06 -0.08 0.00 -0.02 0.02 0.00 0.09 -0.02 3 6 0.05 0.06 0.08 0.00 0.02 0.02 0.00 -0.09 -0.02 4 6 -0.03 -0.01 0.01 -0.03 0.05 0.01 0.07 -0.11 -0.06 5 1 0.07 -0.22 -0.13 0.01 -0.03 0.05 0.01 0.08 -0.11 6 1 0.15 0.09 0.05 0.01 -0.03 -0.14 -0.26 0.07 0.38 7 1 -0.15 0.09 -0.05 0.01 0.03 -0.14 -0.26 -0.07 0.39 8 1 -0.07 -0.22 0.13 0.01 0.03 0.05 0.01 -0.08 -0.11 9 6 -0.03 -0.01 -0.09 0.02 -0.02 -0.02 -0.04 0.06 0.05 10 1 0.12 -0.09 -0.21 -0.01 0.26 0.14 0.01 -0.17 -0.10 11 1 0.06 -0.18 -0.02 0.05 -0.22 -0.18 -0.07 0.27 0.26 12 6 0.03 -0.01 0.09 0.02 0.02 -0.02 -0.04 -0.06 0.05 13 1 -0.12 -0.09 0.21 -0.01 -0.26 0.15 0.01 0.18 -0.10 14 1 -0.06 -0.18 0.02 0.05 0.22 -0.18 -0.07 -0.28 0.26 15 6 0.00 0.15 0.00 -0.11 0.00 0.09 -0.02 0.00 0.02 16 6 -0.13 -0.02 0.16 0.15 -0.02 -0.13 0.05 0.00 -0.04 17 6 0.13 -0.02 -0.16 0.15 0.02 -0.13 0.05 0.00 -0.04 18 1 0.00 -0.19 0.00 -0.17 0.00 0.07 -0.05 0.00 0.02 19 1 -0.37 0.03 -0.09 -0.12 -0.39 0.13 -0.10 -0.12 0.01 20 1 0.36 0.03 0.09 -0.12 0.39 0.13 -0.10 0.12 0.01 21 1 0.00 -0.26 0.00 -0.12 0.00 0.15 -0.03 0.00 0.05 22 8 -0.10 -0.03 0.09 -0.06 0.16 0.04 -0.03 0.05 0.02 23 8 0.11 -0.03 -0.09 -0.06 -0.16 0.04 -0.03 -0.05 0.02 34 35 36 A A A Frequencies -- 1142.4281 1144.8243 1168.9085 Red. masses -- 1.2878 1.1090 2.3615 Frc consts -- 0.9903 0.8563 1.9011 IR Inten -- 5.3497 1.1452 131.7798 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 2 6 -0.05 0.03 -0.05 0.02 0.00 0.02 -0.01 0.00 0.01 3 6 -0.05 -0.03 -0.05 -0.02 0.00 -0.02 -0.01 0.00 0.01 4 6 0.03 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 5 1 0.03 -0.03 -0.06 0.01 -0.02 -0.01 -0.08 0.18 0.05 6 1 -0.06 0.06 0.28 -0.05 -0.01 0.07 0.02 0.01 -0.01 7 1 -0.06 -0.06 0.28 0.04 -0.01 -0.07 0.02 -0.01 -0.01 8 1 0.03 0.03 -0.06 0.00 -0.02 0.00 -0.08 -0.18 0.05 9 6 0.02 0.02 0.04 -0.06 0.00 -0.01 0.01 -0.03 -0.01 10 1 -0.11 0.36 0.30 -0.02 0.51 0.20 0.00 0.02 0.02 11 1 0.07 -0.30 -0.21 0.07 -0.42 -0.14 0.00 -0.03 -0.02 12 6 0.02 -0.02 0.04 0.06 0.00 0.01 0.01 0.03 -0.01 13 1 -0.11 -0.38 0.30 0.02 0.50 -0.19 0.00 -0.02 0.02 14 1 0.08 0.31 -0.22 -0.07 -0.41 0.14 0.00 0.02 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.09 16 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.01 -0.07 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.01 -0.07 18 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 19 1 0.09 0.03 0.03 0.00 -0.01 0.02 0.46 0.36 -0.23 20 1 0.09 -0.03 0.03 0.00 -0.01 -0.02 0.46 -0.36 -0.23 21 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.02 0.00 0.07 22 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.13 -0.04 0.10 23 8 0.01 0.02 -0.01 0.00 0.00 0.00 -0.13 0.04 0.10 37 38 39 A A A Frequencies -- 1172.1839 1191.0645 1197.3017 Red. masses -- 1.2300 1.3185 1.0261 Frc consts -- 0.9957 1.1021 0.8667 IR Inten -- 15.2208 1.4100 0.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 3 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 4 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 5 1 -0.24 0.62 0.19 0.01 -0.03 -0.01 -0.13 0.33 0.11 6 1 0.04 0.03 -0.02 -0.02 0.00 0.04 0.30 0.00 -0.48 7 1 0.04 -0.03 -0.02 0.02 0.00 -0.04 -0.30 0.00 0.48 8 1 -0.24 -0.62 0.19 -0.01 -0.03 0.01 0.13 0.33 -0.11 9 6 0.01 -0.07 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.01 0.00 0.02 0.02 0.00 -0.01 0.00 -0.06 -0.04 11 1 0.00 -0.05 -0.04 -0.01 0.03 0.00 0.04 -0.17 -0.05 12 6 0.01 0.07 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 13 1 -0.01 0.00 0.02 -0.02 0.00 0.01 0.00 -0.06 0.03 14 1 0.00 0.05 -0.04 0.01 0.03 0.00 -0.04 -0.17 0.05 15 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 0.05 0.06 -0.04 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 -0.05 0.06 0.04 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.38 0.00 0.00 0.02 0.00 19 1 -0.07 -0.06 0.04 -0.37 -0.39 0.22 -0.04 -0.03 0.01 20 1 -0.07 0.06 0.04 0.37 -0.39 -0.22 0.04 -0.03 -0.01 21 1 0.00 0.00 -0.01 0.00 0.38 0.00 0.00 0.02 0.00 22 8 0.02 0.01 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 23 8 0.02 -0.01 -0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1208.7166 1271.3854 1283.0324 Red. masses -- 1.0582 1.1155 1.1325 Frc consts -- 0.9109 1.0624 1.0984 IR Inten -- 7.8266 16.7802 11.0612 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.05 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 6 1 0.15 0.02 -0.24 -0.02 -0.01 0.04 0.02 0.00 -0.05 7 1 0.15 -0.02 -0.24 0.02 -0.01 -0.04 0.02 0.00 -0.05 8 1 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 9 6 0.00 0.03 0.00 0.02 0.03 -0.06 0.01 0.05 -0.03 10 1 -0.13 0.34 0.26 -0.39 -0.17 0.22 -0.25 -0.21 0.10 11 1 -0.05 0.36 0.29 0.22 -0.19 0.42 0.17 -0.22 0.24 12 6 0.00 -0.03 0.00 -0.02 0.03 0.06 0.01 -0.05 -0.03 13 1 -0.13 -0.34 0.26 0.39 -0.17 -0.22 -0.26 0.21 0.11 14 1 -0.05 -0.36 0.29 -0.22 -0.19 -0.42 0.17 0.22 0.25 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.04 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.00 0.00 0.00 0.07 0.00 0.48 0.00 -0.02 19 1 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 20 1 0.04 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 21 1 -0.01 0.00 0.02 0.00 0.07 0.00 0.13 0.00 -0.46 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1287.6267 1292.6111 1301.5455 Red. masses -- 1.1007 2.3525 1.5844 Frc consts -- 1.0753 2.3158 1.5814 IR Inten -- 19.9324 16.5065 7.9529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.06 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.06 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.01 -0.02 -0.01 -0.11 0.23 0.08 0.00 0.00 0.00 6 1 -0.01 0.00 0.02 0.18 0.04 -0.40 0.01 0.00 -0.01 7 1 0.00 0.00 0.02 0.18 -0.04 -0.40 -0.01 0.00 0.01 8 1 0.01 0.02 -0.01 -0.11 -0.23 0.08 0.00 0.00 0.00 9 6 -0.01 -0.03 0.03 -0.03 0.21 0.10 0.00 -0.01 0.00 10 1 0.24 0.19 -0.10 0.16 -0.07 -0.18 0.04 0.02 -0.02 11 1 -0.16 0.22 -0.23 -0.02 -0.13 -0.29 -0.03 0.02 -0.05 12 6 -0.01 0.03 0.03 -0.03 -0.21 0.10 0.00 -0.01 -0.01 13 1 0.24 -0.19 -0.10 0.17 0.07 -0.18 -0.04 0.03 0.02 14 1 -0.16 -0.22 -0.23 -0.02 0.13 -0.29 0.03 0.03 0.05 15 6 -0.05 0.00 0.04 0.01 0.00 -0.01 0.00 -0.14 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.51 0.00 -0.02 -0.05 0.00 0.00 0.00 0.64 0.00 19 1 0.02 0.01 -0.01 0.01 0.00 0.01 0.12 0.15 -0.10 20 1 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.12 0.15 0.10 21 1 0.15 0.00 -0.49 -0.01 0.00 0.05 0.00 0.66 0.00 22 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.04 0.03 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.04 -0.03 46 47 48 A A A Frequencies -- 1307.8305 1349.3969 1402.2682 Red. masses -- 1.3103 1.8537 3.0832 Frc consts -- 1.3204 1.9887 3.5720 IR Inten -- 0.0501 19.2091 3.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.01 0.01 0.26 -0.02 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.06 -0.09 -0.04 0.11 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.06 -0.09 0.04 0.11 4 6 0.03 0.06 -0.02 0.01 0.03 -0.01 0.01 -0.26 -0.02 5 1 0.18 -0.42 -0.15 0.10 -0.21 -0.07 0.20 -0.23 -0.16 6 1 0.22 0.00 -0.35 0.02 -0.03 0.01 0.32 0.02 -0.40 7 1 -0.22 0.00 0.35 -0.02 -0.03 -0.01 0.32 -0.02 -0.40 8 1 -0.18 -0.42 0.14 -0.10 -0.21 0.07 0.20 0.23 -0.16 9 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 0.02 0.00 -0.03 10 1 -0.04 0.16 0.11 0.02 -0.38 -0.18 0.01 -0.04 -0.03 11 1 -0.03 0.16 0.14 0.10 -0.43 -0.17 0.02 -0.08 -0.09 12 6 0.01 -0.04 0.00 0.04 0.11 -0.13 0.02 0.00 -0.03 13 1 0.04 0.16 -0.11 -0.02 -0.39 0.18 0.01 0.04 -0.03 14 1 0.03 0.16 -0.14 -0.10 -0.43 0.17 0.02 0.08 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1528.6548 1628.1538 1684.7303 Red. masses -- 6.7650 8.4008 8.6370 Frc consts -- 9.3141 13.1209 14.4436 IR Inten -- 26.1327 5.1862 6.3157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.10 0.18 -0.25 -0.17 -0.26 0.20 0.25 2 6 0.08 -0.09 -0.18 -0.19 0.14 0.24 0.25 -0.16 -0.29 3 6 0.08 0.09 -0.18 -0.19 -0.14 0.24 -0.25 -0.16 0.29 4 6 -0.10 -0.08 0.10 0.18 0.25 -0.17 0.26 0.20 -0.25 5 1 -0.07 0.07 0.12 0.08 -0.06 -0.15 0.02 -0.29 0.03 6 1 0.04 -0.07 0.11 -0.01 0.13 -0.01 -0.01 -0.17 0.08 7 1 0.04 0.07 0.11 -0.01 -0.13 -0.01 0.01 -0.17 -0.08 8 1 -0.07 -0.07 0.12 0.08 0.06 -0.15 -0.02 -0.29 -0.03 9 6 0.00 -0.01 0.03 0.01 0.01 -0.03 0.02 0.01 -0.05 10 1 -0.06 0.11 0.10 0.05 -0.10 -0.08 0.05 -0.05 -0.04 11 1 0.00 0.09 0.10 -0.01 -0.11 -0.13 -0.02 -0.08 -0.13 12 6 0.00 0.01 0.03 0.01 -0.01 -0.03 -0.02 0.01 0.05 13 1 -0.06 -0.11 0.10 0.05 0.10 -0.08 -0.05 -0.05 0.04 14 1 0.00 -0.09 0.10 -0.01 0.11 -0.13 0.02 -0.09 0.13 15 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 16 6 0.07 0.42 0.01 -0.01 0.31 -0.01 -0.01 0.00 0.00 17 6 0.07 -0.42 0.01 -0.01 -0.31 -0.01 0.01 0.00 0.00 18 1 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 -0.33 0.17 0.11 -0.15 0.11 0.17 -0.01 0.00 0.01 20 1 -0.33 -0.17 0.11 -0.15 -0.11 0.17 0.01 0.00 -0.01 21 1 0.02 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 22 8 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.3108 2657.0541 2671.6308 Red. masses -- 1.0784 1.0957 1.0894 Frc consts -- 4.4595 4.5578 4.5812 IR Inten -- 0.2880 27.3473 83.0253 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.29 -0.17 0.38 -0.01 0.00 -0.01 0.29 -0.18 0.38 11 1 0.43 0.17 -0.14 -0.02 -0.01 0.01 0.43 0.18 -0.14 12 6 0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.29 -0.18 -0.38 0.00 0.00 -0.01 0.29 0.18 0.38 14 1 -0.43 0.17 0.14 -0.02 0.01 0.01 0.43 -0.18 -0.14 15 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.03 0.00 0.71 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.66 0.00 0.20 0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.0192 2731.5345 2732.9806 Red. masses -- 1.0401 1.0531 1.0460 Frc consts -- 4.4575 4.6294 4.6030 IR Inten -- 28.0774 7.7946 40.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.13 -0.01 7 1 0.00 0.00 0.00 -0.02 -0.12 -0.01 -0.02 -0.14 -0.01 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 10 1 0.01 -0.01 0.02 -0.30 0.15 -0.33 -0.31 0.15 -0.35 11 1 0.00 0.00 0.00 0.45 0.17 -0.12 0.46 0.17 -0.12 12 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 13 1 0.01 0.01 0.02 0.31 0.16 0.35 -0.30 -0.15 -0.34 14 1 0.00 0.00 0.00 -0.47 0.17 0.12 0.45 -0.16 -0.11 15 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.02 19 1 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 -0.67 0.00 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.4318 2742.4507 2753.6807 Red. masses -- 1.0698 1.0701 1.0758 Frc consts -- 4.7267 4.7417 4.8062 IR Inten -- 61.8764 37.6811 189.5610 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 0.12 -0.09 -0.08 0.12 -0.03 -0.03 0.04 6 1 -0.11 0.64 -0.05 -0.11 0.66 -0.05 -0.02 0.11 -0.01 7 1 0.11 0.65 0.06 -0.11 -0.65 -0.06 0.02 0.11 0.01 8 1 0.09 -0.08 -0.12 -0.09 0.08 0.12 0.03 -0.03 -0.04 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.05 0.03 -0.06 0.05 -0.02 0.05 0.00 0.00 0.00 11 1 0.09 0.03 -0.03 -0.10 -0.04 0.03 0.01 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.05 0.02 0.06 0.05 0.02 0.06 0.00 0.00 0.00 14 1 -0.09 0.03 0.03 -0.10 0.03 0.03 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.04 -0.03 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 -0.09 -0.08 -0.03 0.05 0.05 -0.24 0.49 0.44 20 1 -0.04 -0.09 0.08 -0.03 -0.05 0.05 0.24 0.48 -0.43 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2760.2288 2760.6293 2770.9541 Red. masses -- 1.0708 1.0860 1.0789 Frc consts -- 4.8065 4.8765 4.8807 IR Inten -- 61.7895 47.0308 162.4755 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.01 -0.01 0.01 0.03 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 -0.03 0.03 0.03 -0.01 0.01 0.01 0.03 -0.02 -0.04 5 1 -0.36 -0.33 0.48 0.12 0.11 -0.16 -0.34 -0.31 0.45 6 1 0.03 -0.17 0.01 0.00 -0.02 0.00 0.03 -0.17 0.01 7 1 -0.03 -0.17 -0.01 0.00 0.02 0.00 0.03 0.17 0.01 8 1 0.36 -0.32 -0.48 0.13 -0.12 -0.17 -0.34 0.31 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.02 0.04 -0.03 0.01 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 19 1 0.01 -0.02 -0.02 -0.22 0.46 0.41 -0.08 0.16 0.14 20 1 -0.01 -0.01 0.01 -0.23 -0.47 0.42 -0.08 -0.16 0.14 21 1 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 950.472121662.608641789.09573 X 0.99982 0.00001 -0.01920 Y -0.00001 1.00000 0.00006 Z 0.01920 -0.00006 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09113 0.05210 0.04841 Rotational constants (GHZ): 1.89878 1.08549 1.00874 1 imaginary frequencies ignored. Zero-point vibrational energy 470942.4 (Joules/Mol) 112.55793 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.12 228.81 259.01 280.29 306.96 (Kelvin) 326.09 326.31 502.07 662.53 745.28 803.03 809.28 998.24 1103.29 1124.50 1154.40 1181.57 1239.41 1277.10 1318.81 1366.49 1377.17 1410.56 1420.84 1434.35 1460.71 1476.86 1506.98 1512.66 1519.65 1575.04 1586.87 1643.70 1647.14 1681.80 1686.51 1713.67 1722.65 1739.07 1829.24 1846.00 1852.61 1859.78 1872.63 1881.67 1941.48 2017.55 2199.39 2342.55 2423.95 3811.76 3822.90 3843.88 3880.40 3930.06 3932.14 3939.99 3945.77 3961.93 3971.35 3971.92 3986.78 Zero-point correction= 0.179372 (Hartree/Particle) Thermal correction to Energy= 0.188829 Thermal correction to Enthalpy= 0.189773 Thermal correction to Gibbs Free Energy= 0.144856 Sum of electronic and zero-point Energies= 0.169209 Sum of electronic and thermal Energies= 0.178665 Sum of electronic and thermal Enthalpies= 0.179609 Sum of electronic and thermal Free Energies= 0.134693 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.492 37.507 94.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.426 Vibrational 116.714 31.545 24.141 Vibration 1 0.597 1.973 4.439 Vibration 2 0.621 1.892 2.561 Vibration 3 0.629 1.867 2.328 Vibration 4 0.635 1.847 2.182 Vibration 5 0.644 1.821 2.015 Vibration 6 0.650 1.800 1.905 Vibration 7 0.650 1.800 1.904 Vibration 8 0.726 1.577 1.171 Vibration 9 0.818 1.338 0.765 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.918 1.112 0.519 Q Log10(Q) Ln(Q) Total Bot 0.234895D-66 -66.629127 -153.419235 Total V=0 0.752158D+16 15.876309 36.556553 Vib (Bot) 0.529378D-80 -80.276234 -184.842861 Vib (Bot) 1 0.340996D+01 0.532749 1.226700 Vib (Bot) 2 0.127159D+01 0.104346 0.240265 Vib (Bot) 3 0.111568D+01 0.047538 0.109460 Vib (Bot) 4 0.102554D+01 0.010954 0.025222 Vib (Bot) 5 0.929689D+00 -0.031662 -0.072905 Vib (Bot) 6 0.870290D+00 -0.060336 -0.138929 Vib (Bot) 7 0.869634D+00 -0.060663 -0.139683 Vib (Bot) 8 0.529072D+00 -0.276485 -0.636630 Vib (Bot) 9 0.369220D+00 -0.432715 -0.996364 Vib (Bot) 10 0.312182D+00 -0.505592 -1.164168 Vib (Bot) 11 0.278976D+00 -0.554434 -1.276631 Vib (Bot) 12 0.275649D+00 -0.559643 -1.288625 Vib (V=0) 0.169513D+03 2.229202 5.132927 Vib (V=0) 1 0.394642D+01 0.596203 1.372809 Vib (V=0) 2 0.186636D+01 0.270995 0.623988 Vib (V=0) 3 0.172259D+01 0.236183 0.543830 Vib (V=0) 4 0.164094D+01 0.215092 0.495268 Vib (V=0) 5 0.155561D+01 0.191902 0.441871 Vib (V=0) 6 0.150370D+01 0.177160 0.407926 Vib (V=0) 7 0.150313D+01 0.176996 0.407548 Vib (V=0) 8 0.122795D+01 0.089182 0.205350 Vib (V=0) 9 0.112155D+01 0.049818 0.114711 Vib (V=0) 10 0.108946D+01 0.037210 0.085678 Vib (V=0) 11 0.107256D+01 0.030422 0.070050 Vib (V=0) 12 0.107095D+01 0.029769 0.068545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.601905D+06 5.779528 13.307855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026137 -0.000031907 0.000027318 2 6 0.003161697 -0.006173059 0.021776391 3 6 -0.003839928 0.005964745 0.021841134 4 6 -0.000053301 -0.000033350 0.000014455 5 1 -0.000005128 -0.000013196 -0.000002670 6 1 -0.000010863 -0.000015293 0.000001484 7 1 -0.000019211 0.000000519 0.000003393 8 1 -0.000016645 0.000000097 0.000002508 9 6 -0.000105881 0.000024114 0.000074264 10 1 0.000035887 0.000008321 -0.000042478 11 1 0.000044250 -0.000038521 -0.000018115 12 6 -0.000045696 -0.000098918 0.000070563 13 1 0.000016054 0.000027024 -0.000048898 14 1 0.000008308 0.000029801 0.000004080 15 6 0.000052366 0.000016593 -0.000022647 16 6 0.003953603 -0.005957930 -0.021824876 17 6 -0.003132676 0.006265964 -0.021753931 18 1 -0.000019894 0.000020277 0.000011578 19 1 -0.000009330 0.000033410 -0.000022818 20 1 0.000022694 -0.000023740 -0.000024591 21 1 -0.000009614 -0.000005390 0.000005507 22 8 0.000009240 -0.000011879 -0.000027999 23 8 -0.000009796 0.000012319 -0.000043651 ------------------------------------------------------------------- Cartesian Forces: Max 0.021841134 RMS 0.005516116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020555124 RMS 0.002347133 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00081 0.00128 0.00185 0.00381 0.01037 Eigenvalues --- 0.01072 0.01189 0.01212 0.01434 0.01830 Eigenvalues --- 0.01856 0.02232 0.02385 0.02474 0.02618 Eigenvalues --- 0.02852 0.02853 0.03226 0.03311 0.03510 Eigenvalues --- 0.04080 0.04245 0.04526 0.04697 0.04978 Eigenvalues --- 0.06006 0.07249 0.07515 0.08570 0.09779 Eigenvalues --- 0.09934 0.10553 0.10643 0.11320 0.12141 Eigenvalues --- 0.13885 0.14784 0.15114 0.17674 0.21191 Eigenvalues --- 0.21378 0.23604 0.24267 0.24416 0.24929 Eigenvalues --- 0.26184 0.26390 0.26525 0.26735 0.27609 Eigenvalues --- 0.28062 0.28134 0.28958 0.30595 0.35885 Eigenvalues --- 0.37867 0.39103 0.41423 0.56512 0.57974 Eigenvalues --- 0.652711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 76.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00157706 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58026 0.00012 0.00000 0.00011 0.00011 2.58037 R2 2.71226 0.00016 0.00000 0.00003 0.00003 2.71229 R3 2.05123 0.00001 0.00000 0.00003 0.00003 2.05126 R4 2.06088 0.00001 0.00000 0.00004 0.00004 2.06092 R5 2.84541 -0.00024 0.00000 -0.00024 -0.00024 2.84517 R6 4.21454 0.02049 0.00000 0.00000 0.00000 4.21454 R7 2.58037 0.00014 0.00000 0.00018 0.00018 2.58054 R8 2.06093 0.00001 0.00000 0.00004 0.00004 2.06097 R9 2.84550 -0.00026 0.00000 -0.00019 -0.00019 2.84531 R10 4.20951 0.02056 0.00000 0.00000 0.00000 4.20951 R11 2.05118 0.00002 0.00000 0.00004 0.00004 2.05123 R12 2.09970 -0.00003 0.00000 -0.00020 -0.00020 2.09950 R13 2.09537 0.00144 0.00000 0.00007 0.00007 2.09544 R14 2.91030 0.00049 0.00000 0.00017 0.00018 2.91047 R15 4.35888 -0.00001 0.00000 -0.01042 -0.01042 4.34846 R16 4.44153 0.00285 0.00000 0.00275 0.00274 4.44427 R17 2.09969 -0.00004 0.00000 -0.00025 -0.00025 2.09945 R18 2.09539 0.00145 0.00000 0.00017 0.00017 2.09556 R19 4.34560 0.00001 0.00000 0.00874 0.00873 4.35434 R20 4.43989 0.00284 0.00000 -0.00136 -0.00136 4.43853 R21 2.07349 -0.00172 0.00000 0.00000 0.00000 2.07349 R22 2.07533 -0.00001 0.00000 -0.00005 -0.00005 2.07528 R23 2.74763 -0.00061 0.00000 0.00000 0.00000 2.74763 R24 2.74749 -0.00061 0.00000 0.00003 0.00004 2.74753 R25 2.59548 -0.00045 0.00000 -0.00006 -0.00006 2.59542 R26 2.02412 0.00002 0.00000 0.00011 0.00011 2.02423 R27 2.66896 -0.00064 0.00000 0.00001 0.00001 2.66897 R28 2.02401 0.00002 0.00000 0.00008 0.00008 2.02409 R29 2.66859 -0.00063 0.00000 0.00023 0.00023 2.66882 A1 2.06662 0.00007 0.00000 -0.00002 -0.00002 2.06660 A2 2.12988 -0.00004 0.00000 -0.00003 -0.00003 2.12985 A3 2.07114 -0.00003 0.00000 0.00004 0.00004 2.07118 A4 2.11816 0.00003 0.00000 -0.00026 -0.00026 2.11790 A5 2.12400 -0.00012 0.00000 -0.00003 -0.00003 2.12398 A6 1.99797 0.00008 0.00000 0.00023 0.00023 1.99820 A7 2.11816 0.00004 0.00000 -0.00021 -0.00021 2.11795 A8 2.12346 -0.00012 0.00000 0.00003 0.00003 2.12349 A9 1.99798 0.00008 0.00000 0.00018 0.00018 1.99816 A10 2.06644 0.00006 0.00000 -0.00002 -0.00002 2.06642 A11 2.07121 -0.00003 0.00000 0.00005 0.00005 2.07126 A12 2.12994 -0.00003 0.00000 -0.00003 -0.00003 2.12990 A13 1.87475 -0.00099 0.00000 0.00058 0.00058 1.87533 A14 1.92069 0.00164 0.00000 0.00040 0.00039 1.92108 A15 1.97854 0.00006 0.00000 0.00006 0.00006 1.97860 A16 1.84374 -0.00036 0.00000 -0.00030 -0.00030 1.84344 A17 1.91046 0.00053 0.00000 0.00017 0.00017 1.91063 A18 1.92992 -0.00092 0.00000 -0.00088 -0.00088 1.92905 A19 2.17487 0.00161 0.00000 0.00450 0.00450 2.17938 A20 1.92046 0.00239 0.00000 0.00048 0.00047 1.92093 A21 0.92751 -0.00077 0.00000 0.00068 0.00068 0.92819 A22 1.97857 0.00005 0.00000 -0.00002 -0.00002 1.97854 A23 1.87499 -0.00098 0.00000 0.00061 0.00061 1.87560 A24 1.92062 0.00165 0.00000 -0.00006 -0.00006 1.92056 A25 1.91052 0.00053 0.00000 0.00017 0.00017 1.91069 A26 1.92970 -0.00091 0.00000 -0.00048 -0.00047 1.92922 A27 1.84373 -0.00037 0.00000 -0.00020 -0.00020 1.84353 A28 2.18038 0.00160 0.00000 -0.00272 -0.00272 2.17766 A29 1.92281 0.00238 0.00000 0.00050 0.00050 1.92331 A30 0.92902 -0.00077 0.00000 -0.00067 -0.00067 0.92835 A31 2.02336 -0.00044 0.00000 0.00022 0.00022 2.02357 A32 1.89673 0.00008 0.00000 0.00035 0.00035 1.89708 A33 1.89721 0.00008 0.00000 -0.00041 -0.00041 1.89681 A34 1.89064 0.00003 0.00000 -0.00003 -0.00003 1.89061 A35 1.89071 0.00003 0.00000 -0.00004 -0.00004 1.89067 A36 1.85846 0.00029 0.00000 -0.00012 -0.00012 1.85834 A37 2.35384 0.00021 0.00000 0.00028 0.00028 2.35412 A38 1.91601 0.00008 0.00000 0.00007 0.00007 1.91609 A39 1.94576 -0.00014 0.00000 -0.00054 -0.00055 1.94522 A40 2.35430 0.00020 0.00000 0.00041 0.00041 2.35472 A41 1.91631 0.00007 0.00000 -0.00015 -0.00015 1.91617 A42 1.94601 -0.00013 0.00000 -0.00053 -0.00054 1.94547 A43 1.05529 -0.00055 0.00000 -0.00040 -0.00041 1.05488 A44 1.76958 0.00114 0.00000 0.00205 0.00204 1.77162 A45 1.77073 0.00113 0.00000 -0.00133 -0.00133 1.76940 A46 1.55033 -0.00047 0.00000 0.00293 0.00293 1.55326 A47 1.58790 0.00145 0.00000 -0.00044 -0.00044 1.58746 A48 1.86695 -0.00021 0.00000 0.00012 0.00011 1.86706 A49 1.55412 -0.00048 0.00000 -0.00358 -0.00358 1.55054 A50 1.58836 0.00145 0.00000 -0.00103 -0.00103 1.58733 A51 1.86700 -0.00021 0.00000 0.00007 0.00007 1.86707 D1 -2.94176 -0.00003 0.00000 -0.00025 -0.00025 -2.94201 D2 0.52806 -0.00003 0.00000 -0.00007 -0.00007 0.52799 D3 0.00865 -0.00001 0.00000 -0.00025 -0.00025 0.00840 D4 -2.80472 -0.00001 0.00000 -0.00007 -0.00007 -2.80479 D5 -0.00010 0.00000 0.00000 0.00043 0.00043 0.00033 D6 2.95656 0.00002 0.00000 0.00040 0.00040 2.95696 D7 -2.95705 -0.00002 0.00000 0.00044 0.00044 -2.95661 D8 -0.00039 0.00000 0.00000 0.00041 0.00041 0.00002 D9 -0.50245 0.00003 0.00000 -0.00065 -0.00065 -0.50310 D10 1.61060 0.00004 0.00000 -0.00003 -0.00003 1.61057 D11 -2.67354 -0.00009 0.00000 0.00004 0.00004 -2.67350 D12 2.94640 0.00003 0.00000 -0.00040 -0.00040 2.94600 D13 -1.22373 0.00004 0.00000 0.00022 0.00022 -1.22352 D14 0.77531 -0.00009 0.00000 0.00029 0.00029 0.77560 D15 2.94261 0.00002 0.00000 -0.00008 -0.00008 2.94253 D16 -0.00750 0.00000 0.00000 -0.00006 -0.00006 -0.00756 D17 -0.52919 0.00003 0.00000 -0.00005 -0.00005 -0.52924 D18 2.80388 0.00001 0.00000 -0.00003 -0.00003 2.80386 D19 -1.60652 -0.00006 0.00000 -0.00130 -0.00130 -1.60782 D20 2.67771 0.00007 0.00000 -0.00146 -0.00146 2.67625 D21 0.50628 -0.00004 0.00000 -0.00065 -0.00065 0.50563 D22 1.22596 -0.00005 0.00000 -0.00133 -0.00133 1.22463 D23 -0.77300 0.00008 0.00000 -0.00149 -0.00149 -0.77448 D24 -2.94442 -0.00003 0.00000 -0.00068 -0.00068 -2.94510 D25 -1.78372 -0.00153 0.00000 0.00194 0.00194 -1.78178 D26 -0.76458 -0.00106 0.00000 0.00306 0.00306 -0.76152 D27 2.48085 -0.00097 0.00000 0.00123 0.00124 2.48209 D28 -2.78319 -0.00050 0.00000 0.00236 0.00235 -2.78084 D29 0.41550 -0.00092 0.00000 0.00167 0.00167 0.41717 D30 1.43464 -0.00045 0.00000 0.00279 0.00279 1.43742 D31 -0.00240 0.00001 0.00000 0.00091 0.00092 -0.00148 D32 -2.09533 0.00085 0.00000 0.00004 0.00004 -2.09529 D33 2.16375 0.00152 0.00000 0.00045 0.00045 2.16421 D34 2.09017 -0.00085 0.00000 0.00181 0.00181 2.09198 D35 -0.00276 0.00000 0.00000 0.00093 0.00093 -0.00183 D36 -2.02686 0.00066 0.00000 0.00135 0.00135 -2.02552 D37 -2.16881 -0.00150 0.00000 0.00103 0.00103 -2.16777 D38 2.02145 -0.00065 0.00000 0.00016 0.00016 2.02161 D39 -0.00265 0.00001 0.00000 0.00057 0.00057 -0.00208 D40 -0.45203 0.00092 0.00000 -0.00116 -0.00117 -0.45320 D41 1.23776 0.00154 0.00000 -0.00388 -0.00388 1.23388 D42 -2.02567 -0.00076 0.00000 0.00105 0.00105 -2.02462 D43 -0.33588 -0.00014 0.00000 -0.00166 -0.00166 -0.33754 D44 -1.82766 -0.00055 0.00000 -0.00421 -0.00421 -1.83187 D45 0.03913 -0.00079 0.00000 -0.00418 -0.00417 0.03496 D46 0.24636 -0.00011 0.00000 0.00110 0.00111 0.24747 D47 2.11315 -0.00035 0.00000 0.00114 0.00114 2.11429 D48 1.78492 0.00152 0.00000 0.00111 0.00111 1.78603 D49 0.76253 0.00104 0.00000 0.00164 0.00165 0.76418 D50 -0.41412 0.00091 0.00000 0.00153 0.00153 -0.41259 D51 -1.43650 0.00043 0.00000 0.00206 0.00206 -1.43444 D52 -2.47942 0.00097 0.00000 0.00169 0.00169 -2.47773 D53 2.78138 0.00049 0.00000 0.00222 0.00223 2.78361 D54 0.45185 -0.00092 0.00000 -0.00088 -0.00088 0.45097 D55 -1.23598 -0.00154 0.00000 -0.00393 -0.00392 -1.23990 D56 2.02579 0.00076 0.00000 0.00139 0.00139 2.02718 D57 0.33796 0.00014 0.00000 -0.00165 -0.00165 0.33631 D58 1.83156 0.00056 0.00000 -0.00259 -0.00259 1.82896 D59 -0.03513 0.00079 0.00000 -0.00274 -0.00275 -0.03788 D60 -0.24781 0.00011 0.00000 0.00113 0.00113 -0.24667 D61 -2.11450 0.00035 0.00000 0.00098 0.00098 -2.11352 D62 2.60072 0.00015 0.00000 0.00267 0.00268 2.60340 D63 -2.60354 -0.00015 0.00000 0.00235 0.00234 -2.60120 D64 -1.54907 -0.00006 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B. SHAW (1903) Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 09:32:27 2017.