Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. 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 02-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo p m6 opt to ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57574 0.67992 1.45289 C -0.60696 -0.75555 1.42303 C -1.06231 -1.37536 0.2972 C -2.09536 -0.73515 -0.59507 C -2.06791 0.8058 -0.55615 C -0.99591 1.36296 0.34806 H -0.04617 1.17442 2.26205 H -0.09862 -1.30489 2.21064 H -0.92569 -2.44686 0.15422 H -2. -1.09452 -1.63675 H -1.97929 1.21396 -1.58008 H -0.82189 2.43531 0.25578 H -3.04428 1.17839 -0.17605 H -3.09215 -1.09074 -0.25352 C 0.64368 -0.66784 -0.99297 C 0.64696 0.70494 -0.95885 C 2.41792 -0.01978 0.31934 O 1.73871 -1.16883 -0.25987 H 0.22632 -1.4073 -1.6444 H 0.25693 1.47141 -1.59811 H 2.27409 -0.04141 1.40749 O 1.75735 1.16051 -0.21394 H 3.456 -0.0208 -0.03561 Add virtual bond connecting atoms C15 and C3 Dist= 4.26D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and C3 Dist= 4.40D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.25D+00. Add virtual bond connecting atoms H20 and C6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4361 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3652 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3635 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5077 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.2529 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3305 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5417 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.106 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1121 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.509 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1058 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.112 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(6,16) 2.2 calculate D2E/DX2 analytically ! ! R18 R(6,20) 2.3171 calculate D2E/DX2 analytically ! ! R19 R(10,19) 2.2482 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3732 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4098 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0702 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0716 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.4126 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.455 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0978 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4539 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.462 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.7617 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6804 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6083 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.6931 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6665 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6319 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.8986 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 94.428 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 120.6295 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 115.2028 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.6701 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 83.7791 calculate D2E/DX2 analytically ! ! A14 A(9,3,15) 97.9747 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 78.9227 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.4083 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 111.1203 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 107.2545 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.3038 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.1358 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 105.2268 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.379 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 110.3019 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.1405 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 111.1991 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 107.1703 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.2596 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.254 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.7613 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 95.8129 calculate D2E/DX2 analytically ! ! A31 A(1,6,20) 122.4622 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 115.202 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 93.6753 calculate D2E/DX2 analytically ! ! A34 A(5,6,20) 84.1518 calculate D2E/DX2 analytically ! ! A35 A(12,6,16) 97.1642 calculate D2E/DX2 analytically ! ! A36 A(12,6,20) 78.2631 calculate D2E/DX2 analytically ! ! A37 A(4,10,19) 97.6885 calculate D2E/DX2 analytically ! ! A38 A(3,15,16) 107.5494 calculate D2E/DX2 analytically ! ! A39 A(3,15,18) 100.2989 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 109.9061 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 134.974 calculate D2E/DX2 analytically ! ! A42 A(18,15,19) 111.956 calculate D2E/DX2 analytically ! ! A43 A(6,16,15) 108.179 calculate D2E/DX2 analytically ! ! A44 A(6,16,22) 100.211 calculate D2E/DX2 analytically ! ! A45 A(15,16,20) 134.3764 calculate D2E/DX2 analytically ! ! A46 A(15,16,22) 109.7177 calculate D2E/DX2 analytically ! ! A47 A(20,16,22) 111.7167 calculate D2E/DX2 analytically ! ! A48 A(18,17,21) 108.5323 calculate D2E/DX2 analytically ! ! A49 A(18,17,22) 106.4389 calculate D2E/DX2 analytically ! ! A50 A(18,17,23) 108.1898 calculate D2E/DX2 analytically ! ! A51 A(21,17,22) 108.6649 calculate D2E/DX2 analytically ! ! A52 A(21,17,23) 116.4 calculate D2E/DX2 analytically ! ! A53 A(22,17,23) 108.1795 calculate D2E/DX2 analytically ! ! A54 A(15,18,17) 106.7947 calculate D2E/DX2 analytically ! ! A55 A(3,19,10) 56.4752 calculate D2E/DX2 analytically ! ! A56 A(10,19,15) 106.7371 calculate D2E/DX2 analytically ! ! A57 A(16,22,17) 106.7835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.4113 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.1694 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -168.6495 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0688 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 30.9982 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.8011 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.8851 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) -73.1729 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -161.1233 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.9225 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,16) 100.9934 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,20) 94.7056 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -29.8456 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 168.077 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,15) 66.0419 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,19) 72.676 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 161.9287 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.1488 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,15) -102.1838 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,19) -95.5497 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 28.0587 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 152.9882 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,14) -92.5052 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -168.9094 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -43.9798 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,14) 70.5267 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,5) -68.8047 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,10) 56.1248 calculate D2E/DX2 analytically ! ! D29 D(15,3,4,14) 170.6314 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -94.2706 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,10) 30.6589 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,14) 145.1654 calculate D2E/DX2 analytically ! ! D33 D(2,3,15,16) -58.3339 calculate D2E/DX2 analytically ! ! D34 D(2,3,15,18) 56.5268 calculate D2E/DX2 analytically ! ! D35 D(4,3,15,16) 63.686 calculate D2E/DX2 analytically ! ! D36 D(4,3,15,18) 178.5467 calculate D2E/DX2 analytically ! ! D37 D(9,3,15,16) 179.5975 calculate D2E/DX2 analytically ! ! D38 D(9,3,15,18) -65.5418 calculate D2E/DX2 analytically ! ! D39 D(2,3,19,10) -139.5716 calculate D2E/DX2 analytically ! ! D40 D(4,3,19,10) -16.3027 calculate D2E/DX2 analytically ! ! D41 D(9,3,19,10) 100.9436 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,6) 1.0497 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,11) 126.4988 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) -118.3223 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -124.3183 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 1.1307 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,13) 116.3097 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,6) 120.5438 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,11) -114.0072 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,13) 1.1718 calculate D2E/DX2 analytically ! ! D51 D(3,4,10,19) -32.0228 calculate D2E/DX2 analytically ! ! D52 D(5,4,10,19) 94.6341 calculate D2E/DX2 analytically ! ! D53 D(14,4,10,19) -147.7882 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) -29.9279 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,12) 168.8373 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,16) 69.1456 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,20) 94.7514 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -154.8952 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,12) 43.8699 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,16) -55.8217 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,20) -30.2159 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,1) 90.5663 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,12) -70.6685 calculate D2E/DX2 analytically ! ! D64 D(13,5,6,16) -170.3602 calculate D2E/DX2 analytically ! ! D65 D(13,5,6,20) -144.7544 calculate D2E/DX2 analytically ! ! D66 D(1,6,16,15) 57.2791 calculate D2E/DX2 analytically ! ! D67 D(1,6,16,22) -57.5539 calculate D2E/DX2 analytically ! ! D68 D(5,6,16,15) -64.6675 calculate D2E/DX2 analytically ! ! D69 D(5,6,16,22) -179.5005 calculate D2E/DX2 analytically ! ! D70 D(12,6,16,15) 179.3486 calculate D2E/DX2 analytically ! ! D71 D(12,6,16,22) 64.5156 calculate D2E/DX2 analytically ! ! D72 D(4,10,19,3) 22.5726 calculate D2E/DX2 analytically ! ! D73 D(4,10,19,15) -32.2436 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,6) 0.625 calculate D2E/DX2 analytically ! ! D75 D(3,15,16,20) -96.722 calculate D2E/DX2 analytically ! ! D76 D(3,15,16,22) 109.0401 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,6) -107.672 calculate D2E/DX2 analytically ! ! D78 D(18,15,16,20) 154.981 calculate D2E/DX2 analytically ! ! D79 D(18,15,16,22) 0.7431 calculate D2E/DX2 analytically ! ! D80 D(19,15,16,6) 94.8248 calculate D2E/DX2 analytically ! ! D81 D(19,15,16,20) -2.5222 calculate D2E/DX2 analytically ! ! D82 D(19,15,16,22) -156.7601 calculate D2E/DX2 analytically ! ! D83 D(3,15,18,17) -109.9813 calculate D2E/DX2 analytically ! ! D84 D(16,15,18,17) 3.0815 calculate D2E/DX2 analytically ! ! D85 D(19,15,18,17) 166.1126 calculate D2E/DX2 analytically ! ! D86 D(16,15,19,10) -59.8419 calculate D2E/DX2 analytically ! ! D87 D(18,15,19,10) 142.9824 calculate D2E/DX2 analytically ! ! D88 D(6,16,22,17) 109.4027 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -4.2574 calculate D2E/DX2 analytically ! ! D90 D(20,16,22,17) -164.7217 calculate D2E/DX2 analytically ! ! D91 D(21,17,18,15) 111.2391 calculate D2E/DX2 analytically ! ! D92 D(22,17,18,15) -5.5579 calculate D2E/DX2 analytically ! ! D93 D(23,17,18,15) -121.6205 calculate D2E/DX2 analytically ! ! D94 D(18,17,22,16) 5.9872 calculate D2E/DX2 analytically ! ! D95 D(21,17,22,16) -110.7213 calculate D2E/DX2 analytically ! ! D96 D(23,17,22,16) 122.0568 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575739 0.679921 1.452893 2 6 0 -0.606964 -0.755549 1.423025 3 6 0 -1.062313 -1.375361 0.297198 4 6 0 -2.095356 -0.735154 -0.595069 5 6 0 -2.067906 0.805803 -0.556150 6 6 0 -0.995907 1.362960 0.348057 7 1 0 -0.046170 1.174419 2.262051 8 1 0 -0.098623 -1.304887 2.210639 9 1 0 -0.925693 -2.446862 0.154217 10 1 0 -1.999999 -1.094520 -1.636745 11 1 0 -1.979285 1.213958 -1.580081 12 1 0 -0.821886 2.435309 0.255781 13 1 0 -3.044285 1.178390 -0.176046 14 1 0 -3.092150 -1.090743 -0.253521 15 6 0 0.643681 -0.667844 -0.992970 16 6 0 0.646956 0.704937 -0.958852 17 6 0 2.417924 -0.019776 0.319338 18 8 0 1.738712 -1.168833 -0.259869 19 1 0 0.226322 -1.407304 -1.644401 20 1 0 0.256931 1.471406 -1.598111 21 1 0 2.274092 -0.041412 1.407493 22 8 0 1.757348 1.160511 -0.213942 23 1 0 3.455998 -0.020798 -0.035609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436120 0.000000 3 C 2.407607 1.363450 0.000000 4 C 2.916474 2.507674 1.507708 0.000000 5 C 2.505726 2.913641 2.548901 1.541693 0.000000 6 C 1.365191 2.407263 2.739598 2.549580 1.509038 7 H 1.086144 2.177896 3.375585 4.001096 3.487915 8 H 2.177448 1.086517 2.143577 3.490492 3.998526 9 H 3.403792 2.138224 1.089598 2.204424 3.519816 10 H 3.837059 3.379000 2.167548 1.106041 2.187127 11 H 3.384386 3.844589 3.327099 2.186952 1.105839 12 H 2.138937 3.404442 3.818472 3.521009 2.206148 13 H 2.999272 3.498240 3.267081 2.176625 1.112032 14 H 3.518441 3.016506 2.122389 1.112069 2.176591 15 C 3.047245 2.721918 2.252894 2.768606 3.116914 16 C 2.704094 3.062462 2.971010 3.118730 2.746419 17 C 3.276666 3.302943 3.734990 4.660215 4.644430 18 O 3.421714 2.916356 2.863340 3.873050 4.298524 19 H 3.820084 3.244727 2.330538 2.634971 3.368325 20 H 3.260125 3.851351 3.665608 3.377611 2.633169 21 H 2.940054 2.968285 3.760821 4.856296 4.840105 22 O 2.907336 3.455563 3.826539 4.310700 3.856876 23 H 4.354486 4.378942 4.728714 5.625018 5.609612 6 7 8 9 10 6 C 0.000000 7 H 2.144976 0.000000 8 H 3.375165 2.480394 0.000000 9 H 3.815396 4.281378 2.493396 0.000000 10 H 3.314641 4.915907 4.296725 2.488073 0.000000 11 H 2.169551 4.301218 4.924533 4.185624 2.309266 12 H 1.090289 2.493331 4.281781 4.884331 4.174841 13 H 2.122405 3.864327 4.532092 4.211883 2.896601 14 H 3.282802 4.553796 3.883188 2.588213 1.762418 15 C 2.934411 3.803287 3.349619 2.635124 2.754186 16 C 2.200001 3.327920 3.826350 3.694047 3.271690 17 C 3.683344 3.357379 3.400226 4.134947 4.949685 18 O 3.775936 3.877720 3.081837 2.983937 3.984880 19 H 3.624651 4.690406 3.870066 2.375468 2.248199 20 H 2.317096 3.883416 4.726605 4.452199 3.417485 21 H 3.713160 2.755382 2.805564 4.194701 5.352035 22 O 2.817311 3.063236 3.924463 4.510808 4.607297 23 H 4.677761 4.355797 4.396572 5.012089 5.786572 11 12 13 14 15 11 H 0.000000 12 H 2.490313 0.000000 13 H 1.762613 2.589474 0.000000 14 H 2.882686 4.224515 2.270960 0.000000 15 C 3.281132 3.651962 4.204407 3.831718 0.000000 16 C 2.746301 2.574299 3.802920 4.207478 1.373209 17 C 4.946245 4.065446 5.613977 5.642345 2.300018 18 O 4.609138 4.451112 5.328559 4.831497 1.409794 19 H 3.426347 4.413061 4.420266 3.612065 1.070211 20 H 2.251059 2.351568 3.606405 4.425932 2.256582 21 H 5.347221 4.128640 5.681606 5.714597 2.968649 22 O 3.978897 2.915167 4.801816 5.346713 2.278162 23 H 5.783798 4.941423 6.611464 6.638562 3.040450 16 17 18 19 20 16 C 0.000000 17 C 2.301153 0.000000 18 O 2.278491 1.455040 0.000000 19 H 2.260193 3.253402 2.064248 0.000000 20 H 1.071563 3.251173 3.310201 2.879245 0.000000 21 H 2.967187 1.097833 2.082740 3.920852 3.923164 22 O 1.412589 1.453900 2.329871 3.314201 2.064905 23 H 3.044632 1.097081 2.077823 3.865413 3.860326 21 22 23 21 H 0.000000 22 O 2.083433 0.000000 23 H 1.865441 2.076705 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575739 0.679921 1.452893 2 6 0 -0.606964 -0.755549 1.423025 3 6 0 -1.062313 -1.375361 0.297198 4 6 0 -2.095356 -0.735154 -0.595069 5 6 0 -2.067906 0.805803 -0.556150 6 6 0 -0.995907 1.362960 0.348057 7 1 0 -0.046170 1.174419 2.262051 8 1 0 -0.098623 -1.304887 2.210639 9 1 0 -0.925693 -2.446862 0.154217 10 1 0 -1.999999 -1.094520 -1.636745 11 1 0 -1.979285 1.213958 -1.580081 12 1 0 -0.821886 2.435309 0.255781 13 1 0 -3.044285 1.178390 -0.176046 14 1 0 -3.092150 -1.090743 -0.253521 15 6 0 0.643681 -0.667844 -0.992970 16 6 0 0.646956 0.704937 -0.958852 17 6 0 2.417924 -0.019776 0.319338 18 8 0 1.738712 -1.168833 -0.259869 19 1 0 0.226322 -1.407304 -1.644401 20 1 0 0.256931 1.471406 -1.598111 21 1 0 2.274092 -0.041412 1.407493 22 8 0 1.757348 1.160511 -0.213942 23 1 0 3.455998 -0.020798 -0.035609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9481738 1.0748319 0.9856838 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7650349127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104993634688E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.32D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.44D-04 Max=8.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.77D-05 Max=4.29D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.90D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.91D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=8.35D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.59D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.19D-09 Max=8.22D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16807 -1.08697 -1.05818 -0.96581 -0.95426 Alpha occ. eigenvalues -- -0.94990 -0.87107 -0.80345 -0.79192 -0.76352 Alpha occ. eigenvalues -- -0.65936 -0.63352 -0.62322 -0.59968 -0.58276 Alpha occ. eigenvalues -- -0.56851 -0.55603 -0.53109 -0.50729 -0.49854 Alpha occ. eigenvalues -- -0.49200 -0.48447 -0.46362 -0.46242 -0.44462 Alpha occ. eigenvalues -- -0.43103 -0.42310 -0.39093 -0.31311 -0.30094 Alpha virt. eigenvalues -- 0.01769 0.02685 0.06091 0.08283 0.08634 Alpha virt. eigenvalues -- 0.11164 0.14357 0.14855 0.16301 0.17205 Alpha virt. eigenvalues -- 0.17243 0.18254 0.18420 0.18891 0.19155 Alpha virt. eigenvalues -- 0.20549 0.20846 0.20944 0.21252 0.21744 Alpha virt. eigenvalues -- 0.22064 0.22659 0.23066 0.23486 0.24097 Alpha virt. eigenvalues -- 0.24176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174305 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165594 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260951 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.263312 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103026 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856559 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857088 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866429 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866452 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857118 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857428 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.004981 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002877 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787670 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.418288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817456 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818044 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873563 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.422110 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.872760 Mulliken charges: 1 1 C -0.174305 2 C -0.165594 3 C -0.112069 4 C -0.260951 5 C -0.263312 6 C -0.103026 7 H 0.143441 8 H 0.142912 9 H 0.133571 10 H 0.129002 11 H 0.129080 12 H 0.133548 13 H 0.142882 14 H 0.142572 15 C -0.004981 16 C -0.002877 17 C 0.212330 18 O -0.418288 19 H 0.182544 20 H 0.181956 21 H 0.126437 22 O -0.422110 23 H 0.127240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030864 2 C -0.022682 3 C 0.021502 4 C 0.010623 5 C 0.008649 6 C 0.030521 15 C 0.177563 16 C 0.179079 17 C 0.466007 18 O -0.418288 22 O -0.422110 APT charges: 1 1 C -0.174305 2 C -0.165594 3 C -0.112069 4 C -0.260951 5 C -0.263312 6 C -0.103026 7 H 0.143441 8 H 0.142912 9 H 0.133571 10 H 0.129002 11 H 0.129080 12 H 0.133548 13 H 0.142882 14 H 0.142572 15 C -0.004981 16 C -0.002877 17 C 0.212330 18 O -0.418288 19 H 0.182544 20 H 0.181956 21 H 0.126437 22 O -0.422110 23 H 0.127240 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030864 2 C -0.022682 3 C 0.021502 4 C 0.010623 5 C 0.008649 6 C 0.030521 15 C 0.177563 16 C 0.179079 17 C 0.466007 18 O -0.418288 22 O -0.422110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1253 Y= 0.0291 Z= -0.8196 Tot= 1.3924 N-N= 3.817650349127D+02 E-N=-6.872576905644D+02 KE=-3.753462704477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.110 0.146 81.227 9.963 0.622 63.501 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039746 0.000002720 0.000044526 2 6 0.000001849 -0.000016708 0.000035247 3 6 -0.015347508 -0.006326052 0.011566605 4 6 0.000034191 -0.000000183 0.000016851 5 6 0.000053260 -0.000005702 0.000013337 6 6 -0.016734134 0.006666710 0.013242805 7 1 -0.000029530 0.000007834 0.000001514 8 1 0.000012104 0.000015033 -0.000024107 9 1 0.000010870 -0.000017759 0.000007940 10 1 -0.000016754 -0.000035528 -0.000033236 11 1 -0.000033047 0.000031893 -0.000027238 12 1 0.000014964 0.000022774 0.000005520 13 1 -0.000013595 -0.000001551 -0.000005858 14 1 -0.000004319 0.000009535 -0.000004464 15 6 0.015391953 0.006270095 -0.011613614 16 6 0.016750662 -0.006614147 -0.013298502 17 6 -0.000108722 -0.000031718 0.000037237 18 8 0.000012377 0.000038717 0.000003459 19 1 -0.000056846 0.000085152 0.000032339 20 1 -0.000050400 -0.000080994 0.000049976 21 1 0.000030242 -0.000001663 -0.000061959 22 8 0.000000050 -0.000018400 -0.000007216 23 1 0.000042589 -0.000000057 0.000018837 ------------------------------------------------------------------- Cartesian Forces: Max 0.016750662 RMS 0.005138020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014980702 RMS 0.001813938 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01740 0.00078 0.00289 0.00497 0.00525 Eigenvalues --- 0.00768 0.00874 0.00917 0.01148 0.01235 Eigenvalues --- 0.01431 0.01528 0.01779 0.01844 0.02136 Eigenvalues --- 0.02362 0.02493 0.02509 0.02711 0.02819 Eigenvalues --- 0.03445 0.04210 0.04776 0.04959 0.05184 Eigenvalues --- 0.05242 0.05659 0.05694 0.06538 0.06768 Eigenvalues --- 0.07116 0.07548 0.08542 0.08933 0.09907 Eigenvalues --- 0.10217 0.10414 0.10713 0.12536 0.19407 Eigenvalues --- 0.21322 0.22118 0.22882 0.23600 0.23952 Eigenvalues --- 0.24840 0.25116 0.25162 0.26297 0.26614 Eigenvalues --- 0.26873 0.27608 0.28129 0.29775 0.30628 Eigenvalues --- 0.32157 0.32499 0.35476 0.36499 0.42191 Eigenvalues --- 0.54048 0.54712 0.62121 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 -0.50171 -0.45356 -0.23650 -0.21405 0.20479 D90 D80 R9 R18 D85 1 0.17573 0.17481 -0.17025 -0.14844 -0.14592 RFO step: Lambda0=1.348581260D-02 Lambda=-3.97864591D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.02699829 RMS(Int)= 0.00156816 Iteration 2 RMS(Cart)= 0.00127141 RMS(Int)= 0.00091489 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00091488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71387 0.00157 0.00000 -0.03285 -0.03232 2.68155 R2 2.57984 0.00088 0.00000 0.02845 0.02876 2.60860 R3 2.05251 -0.00001 0.00000 -0.00084 -0.00084 2.05168 R4 2.57655 0.00066 0.00000 0.02676 0.02694 2.60348 R5 2.05322 -0.00002 0.00000 -0.00055 -0.00055 2.05267 R6 2.84916 -0.00061 0.00000 0.00384 0.00308 2.85223 R7 2.05904 0.00002 0.00000 -0.00065 -0.00065 2.05839 R8 4.25735 0.01286 0.00000 -0.16191 -0.16350 4.09386 R9 4.40408 0.00621 0.00000 0.01484 0.01515 4.41923 R10 2.91338 0.00081 0.00000 0.00221 0.00237 2.91575 R11 2.09011 0.00017 0.00000 -0.00053 -0.00076 2.08935 R12 2.10151 0.00000 0.00000 -0.00151 -0.00151 2.10000 R13 2.85167 0.00028 0.00000 0.00482 0.00504 2.85671 R14 2.08973 0.00003 0.00000 -0.00108 -0.00108 2.08865 R15 2.10144 0.00001 0.00000 -0.00147 -0.00147 2.09997 R16 2.06035 0.00002 0.00000 -0.00009 -0.00009 2.06026 R17 4.15740 0.01498 0.00000 -0.16071 -0.16140 3.99600 R18 4.37868 0.00668 0.00000 0.03193 0.03247 4.41115 R19 4.24848 0.00149 0.00000 0.08513 0.08584 4.33432 R20 2.59499 -0.00175 0.00000 0.02884 0.02901 2.62399 R21 2.66413 0.00020 0.00000 0.00028 0.00053 2.66466 R22 2.02241 -0.00075 0.00000 0.00054 0.00139 2.02379 R23 2.02496 -0.00163 0.00000 0.00092 0.00156 2.02652 R24 2.66941 0.00018 0.00000 0.00392 0.00422 2.67363 R25 2.74963 -0.00054 0.00000 -0.00193 -0.00264 2.74699 R26 2.07460 -0.00007 0.00000 0.00031 0.00031 2.07491 R27 2.74747 -0.00049 0.00000 -0.00356 -0.00421 2.74327 R28 2.07318 0.00003 0.00000 0.00011 0.00011 2.07330 A1 2.06755 0.00032 0.00000 -0.01004 -0.01104 2.05651 A2 2.07278 -0.00014 0.00000 0.01715 0.01763 2.09041 A3 2.12372 -0.00017 0.00000 -0.00827 -0.00782 2.11590 A4 2.07011 0.00010 0.00000 -0.00947 -0.01060 2.05951 A5 2.07159 -0.00004 0.00000 0.01665 0.01714 2.08872 A6 2.12348 -0.00004 0.00000 -0.00825 -0.00766 2.11583 A7 2.12288 -0.00055 0.00000 -0.02136 -0.02371 2.09917 A8 2.11008 0.00045 0.00000 -0.00775 -0.00863 2.10144 A9 1.64808 0.00090 0.00000 0.05146 0.05291 1.70099 A10 2.10538 -0.00014 0.00000 0.05877 0.05878 2.16416 A11 2.01067 0.00015 0.00000 0.00474 0.00412 2.01479 A12 1.61740 -0.00061 0.00000 0.02832 0.02845 1.64585 A13 1.46222 -0.00019 0.00000 0.02021 0.02038 1.48260 A14 1.70998 -0.00052 0.00000 -0.00041 -0.00118 1.70880 A15 1.37746 0.00028 0.00000 0.00181 0.00234 1.37980 A16 1.97935 0.00086 0.00000 -0.01042 -0.01095 1.96840 A17 1.93941 -0.00066 0.00000 -0.00054 -0.00063 1.93878 A18 1.87194 -0.00033 0.00000 0.00400 0.00399 1.87593 A19 1.92516 0.00003 0.00000 0.00355 0.00387 1.92904 A20 1.90478 -0.00026 0.00000 0.00097 0.00117 1.90595 A21 1.83655 0.00032 0.00000 0.00355 0.00366 1.84021 A22 1.97884 0.00013 0.00000 -0.01116 -0.01233 1.96651 A23 1.92513 0.00001 0.00000 0.00315 0.00372 1.92885 A24 1.90486 -0.00010 0.00000 0.00085 0.00101 1.90587 A25 1.94079 -0.00007 0.00000 0.00173 0.00202 1.94281 A26 1.87047 0.00000 0.00000 0.00392 0.00431 1.87478 A27 1.83713 0.00001 0.00000 0.00255 0.00234 1.83946 A28 2.11628 -0.00064 0.00000 -0.02437 -0.02715 2.08913 A29 2.10768 0.00040 0.00000 -0.01003 -0.01125 2.09644 A30 1.67225 0.00051 0.00000 0.05036 0.05177 1.72402 A31 2.13737 -0.00096 0.00000 0.05389 0.05322 2.19059 A32 2.01065 0.00032 0.00000 0.00371 0.00264 2.01329 A33 1.63494 -0.00060 0.00000 0.03115 0.03148 1.66642 A34 1.46873 0.00060 0.00000 0.02795 0.02926 1.49799 A35 1.69583 -0.00019 0.00000 0.00982 0.00922 1.70506 A36 1.36595 0.00035 0.00000 0.01026 0.01067 1.37662 A37 1.70499 0.00164 0.00000 -0.00706 -0.00727 1.69771 A38 1.87709 -0.00005 0.00000 0.00074 0.00073 1.87782 A39 1.75055 0.00136 0.00000 0.02328 0.02297 1.77351 A40 1.91822 -0.00007 0.00000 -0.00553 -0.00590 1.91233 A41 2.35574 0.00077 0.00000 -0.02780 -0.03150 2.32424 A42 1.95400 -0.00008 0.00000 -0.00629 -0.00972 1.94428 A43 1.88808 -0.00083 0.00000 0.00418 0.00329 1.89137 A44 1.74901 0.00174 0.00000 0.02666 0.02687 1.77588 A45 2.34531 0.00208 0.00000 -0.03033 -0.03385 2.31146 A46 1.91494 0.00006 0.00000 -0.00812 -0.00874 1.90619 A47 1.94982 -0.00100 0.00000 -0.01369 -0.01900 1.93082 A48 1.89425 -0.00014 0.00000 0.00009 0.00022 1.89447 A49 1.85771 -0.00049 0.00000 0.00025 -0.00042 1.85729 A50 1.88827 0.00037 0.00000 -0.00061 -0.00044 1.88783 A51 1.89656 -0.00007 0.00000 0.00146 0.00163 1.89819 A52 2.03156 -0.00003 0.00000 -0.00089 -0.00090 2.03066 A53 1.88809 0.00031 0.00000 -0.00021 -0.00009 1.88800 A54 1.86392 0.00031 0.00000 0.00462 0.00509 1.86901 A55 0.98568 -0.00134 0.00000 -0.01128 -0.01163 0.97405 A56 1.86291 0.00203 0.00000 -0.05599 -0.05747 1.80544 A57 1.86372 0.00024 0.00000 0.00484 0.00541 1.86914 D1 -0.00718 -0.00011 0.00000 -0.00193 -0.00215 -0.00933 D2 2.93511 0.00001 0.00000 -0.00874 -0.00912 2.92599 D3 -2.94349 -0.00010 0.00000 0.00524 0.00528 -2.93821 D4 -0.00120 0.00002 0.00000 -0.00157 -0.00169 -0.00289 D5 0.54102 -0.00031 0.00000 0.09761 0.09703 0.63805 D6 -2.94613 0.00000 0.00000 -0.00736 -0.00678 -2.95291 D7 -1.16737 0.00019 0.00000 0.03370 0.03397 -1.13339 D8 -1.27711 0.00011 0.00000 0.03518 0.03534 -1.24177 D9 -2.81213 -0.00031 0.00000 0.09333 0.09261 -2.71952 D10 -0.01610 0.00000 0.00000 -0.01163 -0.01120 -0.02730 D11 1.76267 0.00019 0.00000 0.02943 0.02955 1.79222 D12 1.65293 0.00011 0.00000 0.03091 0.03092 1.68384 D13 -0.52090 0.00044 0.00000 -0.09267 -0.09199 -0.61289 D14 2.93350 0.00025 0.00000 0.00034 -0.00007 2.93343 D15 1.15265 0.00021 0.00000 -0.02991 -0.03001 1.12264 D16 1.26844 -0.00033 0.00000 -0.03565 -0.03644 1.23199 D17 2.82619 0.00032 0.00000 -0.08860 -0.08786 2.73833 D18 -0.00260 0.00012 0.00000 0.00441 0.00407 0.00147 D19 -1.78344 0.00008 0.00000 -0.02584 -0.02588 -1.80932 D20 -1.66766 -0.00046 0.00000 -0.03157 -0.03231 -1.69997 D21 0.48972 -0.00026 0.00000 0.08592 0.08532 0.57503 D22 2.67015 -0.00008 0.00000 0.08217 0.08158 2.75173 D23 -1.61452 -0.00024 0.00000 0.08838 0.08787 -1.52665 D24 -2.94802 -0.00001 0.00000 -0.00393 -0.00410 -2.95212 D25 -0.76759 0.00016 0.00000 -0.00768 -0.00784 -0.77543 D26 1.23092 0.00001 0.00000 -0.00146 -0.00154 1.22938 D27 -1.20087 -0.00087 0.00000 0.01001 0.00921 -1.19166 D28 0.97956 -0.00069 0.00000 0.00626 0.00547 0.98503 D29 2.97808 -0.00085 0.00000 0.01247 0.01177 2.98984 D30 -1.64533 0.00017 0.00000 0.00744 0.00812 -1.63721 D31 0.53510 0.00035 0.00000 0.00369 0.00438 0.53948 D32 2.53361 0.00020 0.00000 0.00991 0.01068 2.54430 D33 -1.01812 0.00060 0.00000 0.01521 0.01562 -1.00250 D34 0.98658 0.00110 0.00000 0.01943 0.01943 1.00601 D35 1.11153 0.00006 0.00000 0.00241 0.00328 1.11481 D36 3.11623 0.00056 0.00000 0.00663 0.00709 3.12332 D37 3.13457 0.00005 0.00000 0.01223 0.01259 -3.13603 D38 -1.14392 0.00054 0.00000 0.01645 0.01641 -1.12751 D39 -2.43598 0.00038 0.00000 -0.00075 -0.00123 -2.43721 D40 -0.28454 -0.00043 0.00000 0.00186 0.00145 -0.28309 D41 1.76180 -0.00028 0.00000 0.00082 -0.00025 1.76155 D42 0.01832 -0.00003 0.00000 0.00512 0.00514 0.02346 D43 2.20782 -0.00001 0.00000 0.00142 0.00139 2.20921 D44 -2.06511 -0.00004 0.00000 0.00673 0.00688 -2.05824 D45 -2.16976 0.00018 0.00000 0.01096 0.01121 -2.15855 D46 0.01973 0.00020 0.00000 0.00726 0.00747 0.02720 D47 2.02999 0.00016 0.00000 0.01257 0.01295 2.04294 D48 2.10389 -0.00007 0.00000 0.00415 0.00396 2.10785 D49 -1.98980 -0.00006 0.00000 0.00045 0.00021 -1.98959 D50 0.02045 -0.00009 0.00000 0.00577 0.00570 0.02615 D51 -0.55890 -0.00116 0.00000 0.00575 0.00507 -0.55383 D52 1.65168 -0.00051 0.00000 -0.00560 -0.00678 1.64490 D53 -2.57939 -0.00062 0.00000 -0.00070 -0.00138 -2.58077 D54 -0.52234 0.00035 0.00000 -0.09436 -0.09362 -0.61596 D55 2.94677 0.00003 0.00000 0.00731 0.00769 2.95446 D56 1.20682 0.00048 0.00000 -0.01938 -0.01865 1.18817 D57 1.65372 -0.00060 0.00000 -0.01789 -0.01877 1.63495 D58 -2.70343 0.00029 0.00000 -0.09131 -0.09066 -2.79410 D59 0.76567 -0.00004 0.00000 0.01037 0.01065 0.77632 D60 -0.97427 0.00042 0.00000 -0.01632 -0.01570 -0.98997 D61 -0.52737 -0.00066 0.00000 -0.01484 -0.01582 -0.54318 D62 1.58068 0.00031 0.00000 -0.09746 -0.09697 1.48371 D63 -1.23340 -0.00001 0.00000 0.00422 0.00434 -1.22906 D64 -2.97335 0.00044 0.00000 -0.02248 -0.02200 -2.99535 D65 -2.52644 -0.00064 0.00000 -0.02099 -0.02213 -2.54857 D66 0.99971 -0.00020 0.00000 -0.00946 -0.00975 0.98996 D67 -1.00451 -0.00075 0.00000 -0.01378 -0.01342 -1.01792 D68 -1.12866 0.00048 0.00000 0.00328 0.00282 -1.12584 D69 -3.13287 -0.00008 0.00000 -0.00105 -0.00085 -3.13372 D70 3.13022 0.00028 0.00000 -0.00713 -0.00711 3.12312 D71 1.12601 -0.00027 0.00000 -0.01145 -0.01078 1.11523 D72 0.39397 0.00057 0.00000 -0.00146 -0.00102 0.39294 D73 -0.56276 -0.00170 0.00000 0.07906 0.07876 -0.48400 D74 0.01091 -0.00036 0.00000 -0.00277 -0.00302 0.00789 D75 -1.68812 0.00423 0.00000 -0.12791 -0.12666 -1.81478 D76 1.90311 0.00129 0.00000 0.02641 0.02567 1.92878 D77 -1.87923 -0.00188 0.00000 -0.02752 -0.02724 -1.90648 D78 2.70493 0.00272 0.00000 -0.15267 -0.15089 2.55404 D79 0.01297 -0.00023 0.00000 0.00165 0.00144 0.01441 D80 1.65501 -0.00394 0.00000 0.10805 0.10703 1.76204 D81 -0.04402 0.00066 0.00000 -0.01710 -0.01662 -0.06064 D82 -2.73598 -0.00229 0.00000 0.13722 0.13571 -2.60027 D83 -1.91954 -0.00068 0.00000 0.00903 0.00941 -1.91012 D84 0.05378 -0.00012 0.00000 0.01887 0.01897 0.07275 D85 2.89921 0.00164 0.00000 -0.08872 -0.08976 2.80945 D86 -1.04444 0.00210 0.00000 -0.11714 -0.11407 -1.15851 D87 2.49551 0.00000 0.00000 0.02041 0.02149 2.51700 D88 1.90944 0.00039 0.00000 -0.00728 -0.00823 1.90121 D89 -0.07431 0.00048 0.00000 -0.02162 -0.02142 -0.09572 D90 -2.87494 -0.00255 0.00000 0.10044 0.10052 -2.77442 D91 1.94149 0.00002 0.00000 -0.02977 -0.02990 1.91159 D92 -0.09700 0.00043 0.00000 -0.03165 -0.03170 -0.12870 D93 -2.12268 0.00014 0.00000 -0.03123 -0.03117 -2.15385 D94 0.10450 -0.00057 0.00000 0.03273 0.03268 0.13718 D95 -1.93245 -0.00012 0.00000 0.03176 0.03183 -1.90062 D96 2.13029 -0.00024 0.00000 0.03204 0.03192 2.16221 Item Value Threshold Converged? Maximum Force 0.014981 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.127605 0.001800 NO RMS Displacement 0.027518 0.001200 NO Predicted change in Energy= 5.782649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595595 0.674396 1.468281 2 6 0 -0.623488 -0.744044 1.439026 3 6 0 -1.019299 -1.359260 0.271588 4 6 0 -2.088569 -0.735976 -0.592287 5 6 0 -2.065912 0.806263 -0.551444 6 6 0 -0.956565 1.349871 0.319817 7 1 0 -0.113696 1.187189 2.295058 8 1 0 -0.159717 -1.307740 2.243418 9 1 0 -0.873487 -2.430153 0.135940 10 1 0 -2.018273 -1.097241 -1.634871 11 1 0 -2.012362 1.220098 -1.574914 12 1 0 -0.782794 2.423130 0.238914 13 1 0 -3.027591 1.174934 -0.134134 14 1 0 -3.071287 -1.097084 -0.219746 15 6 0 0.615437 -0.675665 -0.974815 16 6 0 0.619005 0.712407 -0.938245 17 6 0 2.412695 -0.023436 0.309833 18 8 0 1.733842 -1.169488 -0.272233 19 1 0 0.256106 -1.388890 -1.688338 20 1 0 0.301981 1.455676 -1.643275 21 1 0 2.267401 -0.047055 1.397916 22 8 0 1.756263 1.156494 -0.223291 23 1 0 3.451594 -0.025853 -0.042873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419015 0.000000 3 C 2.397364 1.377704 0.000000 4 C 2.909305 2.504547 1.509337 0.000000 5 C 2.501701 2.906202 2.542099 1.542946 0.000000 6 C 1.380411 2.397508 2.710286 2.542464 1.511706 7 H 1.085700 2.173095 3.376234 3.991923 3.472583 8 H 2.172485 1.086224 2.151661 3.476866 3.989215 9 H 3.389776 2.145576 1.089254 2.208387 3.516925 10 H 3.846071 3.393967 2.168222 1.105638 2.190756 11 H 3.400891 3.856250 3.323978 2.190340 1.105268 12 H 2.145800 3.390669 3.789917 3.517938 2.210275 13 H 2.955144 3.454999 3.258831 2.177898 1.111256 14 H 3.480894 2.977899 2.126217 1.111270 2.177965 15 C 3.042693 2.714081 2.166376 2.731595 3.092731 16 C 2.695934 3.052286 2.905088 3.090057 2.714259 17 C 3.298299 3.318547 3.682997 4.645740 4.635528 18 O 3.443192 2.943877 2.812745 3.860206 4.291816 19 H 3.866107 3.312086 2.338556 2.669293 3.391606 20 H 3.331340 3.898184 3.651896 3.409200 2.687146 21 H 2.953335 2.974008 3.713878 4.838387 4.827603 22 O 2.936847 3.469663 3.778580 4.301201 3.852190 23 H 4.376491 4.395238 4.676082 5.612444 5.603029 6 7 8 9 10 6 C 0.000000 7 H 2.153711 0.000000 8 H 3.376107 2.495888 0.000000 9 H 3.785405 4.280682 2.492135 0.000000 10 H 3.307021 4.928528 4.305771 2.494586 0.000000 11 H 2.172914 4.310766 4.939830 4.189080 2.318123 12 H 1.090242 2.490576 4.280847 4.855222 4.174984 13 H 2.127398 3.793667 4.476731 4.208295 2.904085 14 H 3.278836 4.504386 3.819527 2.594978 1.763921 15 C 2.872291 3.833267 3.370075 2.555171 2.747696 16 C 2.114592 3.349107 3.848425 3.641028 3.273431 17 C 3.638404 3.433567 3.464894 4.076949 4.956653 18 O 3.733093 3.944402 3.151694 2.924730 3.992539 19 H 3.606115 4.758191 3.954516 2.384995 2.293626 20 H 2.334281 3.969300 4.791244 4.432494 3.449788 21 H 3.675276 2.828046 2.862709 4.139676 5.354221 22 O 2.773409 3.136841 3.978453 4.461914 4.617251 23 H 4.632065 4.432684 4.462278 4.951662 5.796704 11 12 13 14 15 11 H 0.000000 12 H 2.499819 0.000000 13 H 1.763115 2.595432 0.000000 14 H 2.885678 4.223680 2.274050 0.000000 15 C 3.295356 3.609808 4.171704 3.786774 0.000000 16 C 2.754486 2.505457 3.762736 4.172380 1.388558 17 C 4.967875 4.025154 5.588372 5.613130 2.303444 18 O 4.630459 4.416065 5.309107 4.805961 1.410075 19 H 3.459138 4.396033 4.446504 3.648761 1.070945 20 H 2.327307 2.378096 3.666384 4.463403 2.255595 21 H 5.362813 4.092528 5.646004 5.676352 2.958713 22 O 4.004182 2.874859 4.784720 5.327652 2.285406 23 H 5.809851 4.899690 6.590148 6.612624 3.055250 16 17 18 19 20 16 C 0.000000 17 C 2.305751 0.000000 18 O 2.286474 1.453643 0.000000 19 H 2.260483 3.241608 2.058444 0.000000 20 H 1.072391 3.233808 3.289600 2.845293 0.000000 21 H 2.958316 1.097995 2.081811 3.920560 3.920448 22 O 1.414825 1.451675 2.326606 3.297850 2.054459 23 H 3.061091 1.097141 2.076338 3.844030 3.830963 21 22 23 21 H 0.000000 22 O 2.082811 0.000000 23 H 1.865110 2.074763 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603250 0.680388 1.463048 2 6 0 -0.628096 -0.738232 1.440541 3 6 0 -1.016923 -1.359912 0.274181 4 6 0 -2.083221 -0.743034 -0.597925 5 6 0 -2.063922 0.799428 -0.564457 6 6 0 -0.959971 1.349544 0.309569 7 1 0 -0.126457 1.198176 2.289673 8 1 0 -0.167119 -1.297065 2.249916 9 1 0 -0.868257 -2.431145 0.144446 10 1 0 -2.007080 -1.109198 -1.638388 11 1 0 -2.006206 1.208412 -1.589649 12 1 0 -0.788003 2.422756 0.224309 13 1 0 -3.028385 1.168124 -0.153648 14 1 0 -3.067012 -1.104368 -0.228445 15 6 0 0.622497 -0.678978 -0.967518 16 6 0 0.623044 0.709259 -0.937667 17 6 0 2.412101 -0.016817 0.322721 18 8 0 1.738454 -1.167077 -0.257088 19 1 0 0.268126 -1.396393 -1.679319 20 1 0 0.307958 1.448447 -1.647838 21 1 0 2.261527 -0.035466 1.410182 22 8 0 1.755876 1.159157 -0.219325 23 1 0 3.452718 -0.018791 -0.024885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560295 1.0823734 0.9949484 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 382.3386561116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002509 0.001942 -0.000828 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582764941021E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.002904479 -0.007295259 0.003612351 2 6 0.002910808 0.007013322 0.004002661 3 6 -0.005471668 -0.004203841 -0.000918352 4 6 -0.000483381 0.000380548 -0.000374722 5 6 -0.000128654 -0.000385535 -0.000299154 6 6 -0.006347654 0.004595319 -0.000558249 7 1 -0.000289905 -0.000116882 0.000245013 8 1 -0.000280267 0.000127252 0.000245153 9 1 -0.000100239 -0.000255943 0.000010948 10 1 -0.000190197 0.000151875 -0.000054028 11 1 0.000104597 -0.000083374 0.000027910 12 1 -0.000012749 0.000239545 -0.000126213 13 1 -0.000109243 0.000001825 -0.000131140 14 1 -0.000171433 0.000032332 -0.000194313 15 6 0.003296340 -0.004846519 -0.001938147 16 6 0.004421967 0.004751970 -0.002024732 17 6 -0.000148378 -0.000000138 0.000589590 18 8 0.000529619 -0.000324666 0.000115737 19 1 -0.000132503 -0.000215465 -0.001307995 20 1 -0.000928265 0.000254030 -0.001261256 21 1 0.000040040 0.000018877 0.000000309 22 8 0.000593731 0.000173078 0.000366067 23 1 -0.000007043 -0.000012352 -0.000027438 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295259 RMS 0.002251898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005724075 RMS 0.000885119 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03758 0.00079 0.00291 0.00497 0.00538 Eigenvalues --- 0.00819 0.00873 0.00954 0.01154 0.01284 Eigenvalues --- 0.01430 0.01526 0.01779 0.01849 0.02137 Eigenvalues --- 0.02384 0.02491 0.02512 0.02716 0.02819 Eigenvalues --- 0.03462 0.04235 0.04908 0.04966 0.05181 Eigenvalues --- 0.05231 0.05664 0.05723 0.06538 0.06759 Eigenvalues --- 0.07113 0.07546 0.08541 0.08931 0.09887 Eigenvalues --- 0.10209 0.10412 0.10694 0.12522 0.19387 Eigenvalues --- 0.21278 0.22098 0.22842 0.23592 0.23947 Eigenvalues --- 0.24824 0.25116 0.25161 0.26293 0.26610 Eigenvalues --- 0.26870 0.27604 0.28126 0.29767 0.30621 Eigenvalues --- 0.32144 0.32487 0.35465 0.36266 0.42157 Eigenvalues --- 0.54029 0.54673 0.61833 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 -0.51251 -0.46591 -0.22552 -0.20772 0.19957 D90 D80 R9 D85 R18 1 0.18008 0.17527 -0.16160 -0.15016 -0.14354 RFO step: Lambda0=2.316209183D-04 Lambda=-6.33003721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01000959 RMS(Int)= 0.00025935 Iteration 2 RMS(Cart)= 0.00019992 RMS(Int)= 0.00015356 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68155 -0.00396 0.00000 -0.02433 -0.02433 2.65722 R2 2.60860 0.00572 0.00000 0.01775 0.01778 2.62638 R3 2.05168 0.00000 0.00000 0.00016 0.00016 2.05183 R4 2.60348 0.00563 0.00000 0.01804 0.01801 2.62149 R5 2.05267 0.00000 0.00000 0.00007 0.00007 2.05274 R6 2.85223 0.00081 0.00000 0.00061 0.00037 2.85260 R7 2.05839 0.00024 0.00000 -0.00060 -0.00060 2.05780 R8 4.09386 0.00243 0.00000 -0.03113 -0.03150 4.06235 R9 4.41923 0.00174 0.00000 0.04645 0.04655 4.46578 R10 2.91575 0.00070 0.00000 -0.00035 -0.00028 2.91547 R11 2.08935 0.00014 0.00000 -0.00030 -0.00036 2.08899 R12 2.10000 0.00008 0.00000 0.00005 0.00005 2.10005 R13 2.85671 0.00077 0.00000 -0.00009 0.00000 2.85671 R14 2.08865 -0.00005 0.00000 0.00026 0.00026 2.08892 R15 2.09997 0.00005 0.00000 -0.00010 -0.00010 2.09987 R16 2.06026 0.00024 0.00000 -0.00061 -0.00061 2.05965 R17 3.99600 0.00286 0.00000 -0.01007 -0.01004 3.98596 R18 4.41115 0.00188 0.00000 0.03077 0.03092 4.44207 R19 4.33432 0.00077 0.00000 0.06237 0.06250 4.39682 R20 2.62399 0.00448 0.00000 0.02115 0.02112 2.64511 R21 2.66466 0.00039 0.00000 -0.00017 -0.00015 2.66451 R22 2.02379 0.00051 0.00000 0.00271 0.00287 2.02666 R23 2.02652 0.00051 0.00000 0.00321 0.00319 2.02971 R24 2.67363 0.00050 0.00000 -0.00184 -0.00184 2.67179 R25 2.74699 0.00083 0.00000 0.00002 -0.00001 2.74698 R26 2.07491 -0.00001 0.00000 -0.00015 -0.00015 2.07475 R27 2.74327 0.00080 0.00000 0.00064 0.00062 2.74389 R28 2.07330 0.00000 0.00000 0.00001 0.00001 2.07331 A1 2.05651 0.00036 0.00000 0.00170 0.00169 2.05820 A2 2.09041 -0.00030 0.00000 0.00866 0.00858 2.09899 A3 2.11590 0.00003 0.00000 -0.00627 -0.00639 2.10951 A4 2.05951 0.00023 0.00000 0.00104 0.00099 2.06050 A5 2.08872 -0.00024 0.00000 0.00859 0.00854 2.09726 A6 2.11583 0.00009 0.00000 -0.00624 -0.00629 2.10954 A7 2.09917 -0.00023 0.00000 -0.00300 -0.00293 2.09624 A8 2.10144 0.00018 0.00000 -0.00396 -0.00400 2.09744 A9 1.70099 -0.00010 0.00000 -0.00250 -0.00236 1.69863 A10 2.16416 -0.00012 0.00000 -0.00445 -0.00464 2.15952 A11 2.01479 0.00014 0.00000 0.00152 0.00139 2.01618 A12 1.64585 0.00006 0.00000 0.01134 0.01123 1.65707 A13 1.48260 -0.00007 0.00000 0.00765 0.00763 1.49022 A14 1.70880 -0.00019 0.00000 0.00563 0.00554 1.71435 A15 1.37980 0.00004 0.00000 0.01176 0.01193 1.39174 A16 1.96840 0.00024 0.00000 -0.00069 -0.00066 1.96774 A17 1.93878 -0.00029 0.00000 0.00024 0.00012 1.93890 A18 1.87593 0.00010 0.00000 0.00297 0.00294 1.87886 A19 1.92904 0.00022 0.00000 -0.00068 -0.00064 1.92839 A20 1.90595 -0.00037 0.00000 0.00002 0.00009 1.90603 A21 1.84021 0.00008 0.00000 -0.00184 -0.00181 1.83841 A22 1.96651 0.00029 0.00000 0.00037 0.00028 1.96679 A23 1.92885 0.00015 0.00000 -0.00048 -0.00046 1.92839 A24 1.90587 -0.00039 0.00000 -0.00024 -0.00021 1.90567 A25 1.94281 -0.00020 0.00000 -0.00274 -0.00274 1.94007 A26 1.87478 0.00009 0.00000 0.00335 0.00340 1.87818 A27 1.83946 0.00004 0.00000 -0.00013 -0.00014 1.83932 A28 2.08913 -0.00030 0.00000 -0.00011 -0.00014 2.08899 A29 2.09644 0.00017 0.00000 -0.00295 -0.00295 2.09349 A30 1.72402 -0.00024 0.00000 -0.00963 -0.00955 1.71448 A31 2.19059 -0.00029 0.00000 -0.01096 -0.01102 2.17957 A32 2.01329 0.00028 0.00000 0.00113 0.00115 2.01444 A33 1.66642 0.00008 0.00000 0.00532 0.00525 1.67168 A34 1.49799 0.00006 0.00000 0.00226 0.00232 1.50031 A35 1.70506 -0.00018 0.00000 0.00939 0.00936 1.71442 A36 1.37662 0.00003 0.00000 0.01439 0.01442 1.39104 A37 1.69771 0.00050 0.00000 0.00057 0.00048 1.69820 A38 1.87782 -0.00032 0.00000 -0.00104 -0.00091 1.87691 A39 1.77351 0.00057 0.00000 0.00623 0.00604 1.77955 A40 1.91233 -0.00038 0.00000 -0.00428 -0.00439 1.90793 A41 2.32424 -0.00023 0.00000 -0.02050 -0.02121 2.30303 A42 1.94428 0.00077 0.00000 0.00283 0.00233 1.94661 A43 1.89137 -0.00056 0.00000 -0.00138 -0.00153 1.88984 A44 1.77588 0.00073 0.00000 0.00631 0.00631 1.78220 A45 2.31146 -0.00007 0.00000 -0.02084 -0.02091 2.29055 A46 1.90619 -0.00038 0.00000 -0.00275 -0.00272 1.90348 A47 1.93082 0.00079 0.00000 0.01000 0.00972 1.94054 A48 1.89447 -0.00017 0.00000 0.00178 0.00183 1.89630 A49 1.85729 0.00094 0.00000 0.00133 0.00122 1.85851 A50 1.88783 -0.00024 0.00000 -0.00195 -0.00195 1.88588 A51 1.89819 -0.00019 0.00000 0.00077 0.00083 1.89903 A52 2.03066 0.00001 0.00000 -0.00007 -0.00007 2.03059 A53 1.88800 -0.00024 0.00000 -0.00173 -0.00175 1.88626 A54 1.86901 -0.00007 0.00000 0.00120 0.00116 1.87017 A55 0.97405 -0.00020 0.00000 -0.01294 -0.01290 0.96115 A56 1.80544 0.00040 0.00000 -0.02476 -0.02537 1.78007 A57 1.86914 -0.00010 0.00000 0.00092 0.00083 1.86996 D1 -0.00933 0.00002 0.00000 0.00229 0.00225 -0.00708 D2 2.92599 0.00049 0.00000 0.01959 0.01963 2.94563 D3 -2.93821 -0.00046 0.00000 -0.01796 -0.01811 -2.95632 D4 -0.00289 0.00001 0.00000 -0.00067 -0.00072 -0.00361 D5 0.63805 -0.00064 0.00000 -0.00331 -0.00327 0.63478 D6 -2.95291 -0.00019 0.00000 -0.00786 -0.00782 -2.96073 D7 -1.13339 -0.00051 0.00000 -0.00367 -0.00360 -1.13699 D8 -1.24177 -0.00022 0.00000 0.00249 0.00249 -1.23928 D9 -2.71952 -0.00020 0.00000 0.01919 0.01914 -2.70038 D10 -0.02730 0.00025 0.00000 0.01463 0.01459 -0.01271 D11 1.79222 -0.00006 0.00000 0.01882 0.01881 1.81103 D12 1.68384 0.00022 0.00000 0.02499 0.02490 1.70875 D13 -0.61289 0.00058 0.00000 -0.00506 -0.00508 -0.61797 D14 2.93343 0.00030 0.00000 0.01011 0.01004 2.94347 D15 1.12264 0.00053 0.00000 0.00610 0.00604 1.12868 D16 1.23199 0.00019 0.00000 -0.00014 -0.00029 1.23170 D17 2.73833 0.00014 0.00000 -0.02449 -0.02444 2.71389 D18 0.00147 -0.00014 0.00000 -0.00932 -0.00932 -0.00785 D19 -1.80932 0.00010 0.00000 -0.01333 -0.01332 -1.82264 D20 -1.69997 -0.00025 0.00000 -0.01957 -0.01965 -1.71962 D21 0.57503 -0.00056 0.00000 0.00834 0.00836 0.58340 D22 2.75173 -0.00031 0.00000 0.00710 0.00710 2.75883 D23 -1.52665 -0.00031 0.00000 0.00674 0.00669 -1.51996 D24 -2.95212 -0.00027 0.00000 -0.00728 -0.00722 -2.95935 D25 -0.77543 -0.00002 0.00000 -0.00851 -0.00848 -0.78392 D26 1.22938 -0.00002 0.00000 -0.00888 -0.00890 1.22048 D27 -1.19166 -0.00043 0.00000 0.00494 0.00488 -1.18678 D28 0.98503 -0.00018 0.00000 0.00370 0.00362 0.98865 D29 2.98984 -0.00018 0.00000 0.00334 0.00320 2.99304 D30 -1.63721 -0.00029 0.00000 0.00960 0.00985 -1.62736 D31 0.53948 -0.00004 0.00000 0.00836 0.00859 0.54807 D32 2.54430 -0.00004 0.00000 0.00799 0.00817 2.55247 D33 -1.00250 0.00015 0.00000 0.00179 0.00191 -1.00059 D34 1.00601 -0.00014 0.00000 -0.00059 -0.00063 1.00538 D35 1.11481 -0.00008 0.00000 0.00056 0.00076 1.11557 D36 3.12332 -0.00038 0.00000 -0.00182 -0.00178 3.12154 D37 -3.13603 0.00004 0.00000 0.00516 0.00531 -3.13071 D38 -1.12751 -0.00025 0.00000 0.00278 0.00277 -1.12474 D39 -2.43721 0.00036 0.00000 -0.00284 -0.00295 -2.44016 D40 -0.28309 -0.00002 0.00000 -0.00237 -0.00250 -0.28559 D41 1.76155 0.00014 0.00000 -0.00513 -0.00527 1.75628 D42 0.02346 0.00000 0.00000 -0.00933 -0.00932 0.01413 D43 2.20921 0.00006 0.00000 -0.01304 -0.01308 2.19613 D44 -2.05824 -0.00003 0.00000 -0.01361 -0.01363 -2.07187 D45 -2.15855 0.00003 0.00000 -0.00861 -0.00849 -2.16704 D46 0.02720 0.00009 0.00000 -0.01232 -0.01224 0.01496 D47 2.04294 0.00000 0.00000 -0.01288 -0.01280 2.03014 D48 2.10785 0.00002 0.00000 -0.00602 -0.00599 2.10185 D49 -1.98959 0.00009 0.00000 -0.00972 -0.00975 -1.99934 D50 0.02615 -0.00001 0.00000 -0.01029 -0.01030 0.01585 D51 -0.55383 -0.00012 0.00000 -0.00670 -0.00690 -0.56073 D52 1.64490 0.00014 0.00000 -0.00793 -0.00815 1.63674 D53 -2.58077 -0.00014 0.00000 -0.00930 -0.00941 -2.59018 D54 -0.61596 0.00065 0.00000 0.00779 0.00777 -0.60819 D55 2.95446 0.00024 0.00000 0.01314 0.01312 2.96758 D56 1.18817 0.00035 0.00000 -0.00030 -0.00028 1.18788 D57 1.63495 0.00024 0.00000 -0.00396 -0.00403 1.63092 D58 -2.79410 0.00039 0.00000 0.01029 0.01029 -2.78380 D59 0.77632 -0.00001 0.00000 0.01563 0.01565 0.79197 D60 -0.98997 0.00009 0.00000 0.00219 0.00224 -0.98772 D61 -0.54318 -0.00002 0.00000 -0.00147 -0.00151 -0.54469 D62 1.48371 0.00040 0.00000 0.00996 0.00996 1.49366 D63 -1.22906 -0.00001 0.00000 0.01530 0.01531 -1.21375 D64 -2.99535 0.00010 0.00000 0.00187 0.00191 -2.99344 D65 -2.54857 -0.00002 0.00000 -0.00179 -0.00184 -2.55041 D66 0.98996 -0.00001 0.00000 0.00547 0.00551 0.99547 D67 -1.01792 0.00029 0.00000 0.00615 0.00622 -1.01170 D68 -1.12584 0.00033 0.00000 0.00629 0.00638 -1.11946 D69 -3.13372 0.00064 0.00000 0.00697 0.00710 -3.12663 D70 3.12312 0.00006 0.00000 0.00243 0.00243 3.12555 D71 1.11523 0.00036 0.00000 0.00312 0.00315 1.11838 D72 0.39294 0.00014 0.00000 0.00383 0.00399 0.39693 D73 -0.48400 0.00013 0.00000 0.04214 0.04201 -0.44198 D74 0.00789 -0.00013 0.00000 -0.00450 -0.00463 0.00327 D75 -1.81478 0.00118 0.00000 -0.02184 -0.02171 -1.83649 D76 1.92878 0.00026 0.00000 0.00084 0.00065 1.92943 D77 -1.90648 -0.00046 0.00000 -0.00922 -0.00914 -1.91561 D78 2.55404 0.00086 0.00000 -0.02655 -0.02622 2.52782 D79 0.01441 -0.00006 0.00000 -0.00388 -0.00386 0.01055 D80 1.76204 -0.00105 0.00000 0.04130 0.04101 1.80305 D81 -0.06064 0.00026 0.00000 0.02397 0.02393 -0.03670 D82 -2.60027 -0.00066 0.00000 0.04664 0.04629 -2.55397 D83 -1.91012 0.00025 0.00000 0.01706 0.01706 -1.89306 D84 0.07275 0.00001 0.00000 0.01724 0.01724 0.08999 D85 2.80945 0.00023 0.00000 -0.02870 -0.02921 2.78025 D86 -1.15851 0.00054 0.00000 -0.05561 -0.05475 -1.21326 D87 2.51700 0.00020 0.00000 -0.00272 -0.00213 2.51487 D88 1.90121 -0.00033 0.00000 -0.01070 -0.01089 1.89032 D89 -0.09572 0.00010 0.00000 -0.01109 -0.01112 -0.10684 D90 -2.77442 -0.00039 0.00000 0.01677 0.01689 -2.75753 D91 1.91159 0.00014 0.00000 -0.02132 -0.02136 1.89023 D92 -0.12870 -0.00005 0.00000 -0.02381 -0.02390 -0.15260 D93 -2.15385 -0.00013 0.00000 -0.02153 -0.02154 -2.17539 D94 0.13718 0.00002 0.00000 0.02158 0.02165 0.15883 D95 -1.90062 -0.00018 0.00000 0.01841 0.01844 -1.88218 D96 2.16221 0.00010 0.00000 0.01916 0.01915 2.18136 Item Value Threshold Converged? Maximum Force 0.005724 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.058164 0.001800 NO RMS Displacement 0.010059 0.001200 NO Predicted change in Energy=-2.091799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582068 0.670159 1.467354 2 6 0 -0.606307 -0.735455 1.437424 3 6 0 -1.010237 -1.356260 0.264455 4 6 0 -2.091626 -0.736125 -0.586848 5 6 0 -2.069091 0.806063 -0.549687 6 6 0 -0.956503 1.352282 0.315787 7 1 0 -0.113359 1.191841 2.296261 8 1 0 -0.152822 -1.306451 2.242581 9 1 0 -0.868920 -2.428305 0.135856 10 1 0 -2.034174 -1.098927 -1.629481 11 1 0 -2.015804 1.217043 -1.574470 12 1 0 -0.791052 2.427038 0.241940 13 1 0 -3.030954 1.175428 -0.133566 14 1 0 -3.070454 -1.096809 -0.203719 15 6 0 0.611220 -0.681440 -0.975192 16 6 0 0.617758 0.717741 -0.936456 17 6 0 2.403413 -0.028064 0.317570 18 8 0 1.734963 -1.172547 -0.279416 19 1 0 0.274164 -1.376529 -1.719117 20 1 0 0.310280 1.447580 -1.662016 21 1 0 2.241547 -0.053864 1.403179 22 8 0 1.758118 1.154601 -0.223922 23 1 0 3.447597 -0.030431 -0.019192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406141 0.000000 3 C 2.395135 1.387233 0.000000 4 C 2.911382 2.510747 1.509532 0.000000 5 C 2.509614 2.909404 2.541582 1.542800 0.000000 6 C 1.389821 2.395695 2.709562 2.542577 1.511705 7 H 1.085784 2.166811 3.380155 3.992857 3.474641 8 H 2.166152 1.086261 2.156531 3.477054 3.991436 9 H 3.384619 2.151461 1.088939 2.209249 3.517316 10 H 3.850801 3.402474 2.168331 1.105446 2.190014 11 H 3.406960 3.856221 3.318840 2.189980 1.105407 12 H 2.152195 3.385954 3.789710 3.519088 2.210795 13 H 2.969055 3.463871 3.263612 2.177576 1.111202 14 H 3.479471 2.982607 2.128613 1.111298 2.177922 15 C 3.035916 2.702962 2.149705 2.731150 3.094799 16 C 2.687034 3.040628 2.897246 3.094627 2.715980 17 C 3.274540 3.288295 3.663323 4.639472 4.631543 18 O 3.437355 2.936007 2.804580 3.863647 4.296367 19 H 3.882739 3.339155 2.363187 2.699836 3.409122 20 H 3.345688 3.900295 3.649188 3.419606 2.703742 21 H 2.915670 2.928483 3.683345 4.816853 4.809860 22 O 2.927725 3.452954 3.769181 4.304311 3.856828 23 H 4.351879 4.364966 4.659460 5.612774 5.604908 6 7 8 9 10 6 C 0.000000 7 H 2.158451 0.000000 8 H 3.380429 2.499180 0.000000 9 H 3.785880 4.282952 2.491917 0.000000 10 H 3.309663 4.934430 4.309921 2.498294 0.000000 11 H 2.171055 4.313060 4.940506 4.186779 2.316697 12 H 1.089921 2.491027 4.283555 4.857126 4.180909 13 H 2.129916 3.796931 4.482125 4.211160 2.898970 14 H 3.276694 4.498024 3.813254 2.595176 1.762578 15 C 2.874092 3.838828 3.365779 2.544952 2.756900 16 C 2.109277 3.348098 3.846742 3.641108 3.288360 17 C 3.632408 3.426008 3.445907 4.062307 4.962855 18 O 3.738050 3.954838 3.153115 2.920546 4.004309 19 H 3.619638 4.782254 3.985258 2.419462 2.326697 20 H 2.350643 3.989089 4.800524 4.432306 3.461535 21 H 3.658851 2.809798 2.829589 4.113281 5.345182 22 O 2.774802 3.139289 3.973928 4.457352 4.629845 23 H 4.628196 4.419919 4.439241 4.940259 5.812446 11 12 13 14 15 11 H 0.000000 12 H 2.502688 0.000000 13 H 1.763085 2.593201 0.000000 14 H 2.888799 4.220401 2.273663 0.000000 15 C 3.296153 3.620830 4.173934 3.784498 0.000000 16 C 2.755361 2.508996 3.763936 4.175213 1.399732 17 C 4.965841 4.029622 5.584287 5.601533 2.304363 18 O 4.632015 4.428271 5.314906 4.806610 1.409997 19 H 3.462873 4.409938 4.466572 3.682545 1.072464 20 H 2.339118 2.407762 3.684300 4.475478 2.257214 21 H 5.348517 4.086565 5.627789 5.646876 2.951011 22 O 4.008785 2.886934 4.789969 5.327697 2.291469 23 H 5.815826 4.906475 6.590812 6.607284 3.063133 16 17 18 19 20 16 C 0.000000 17 C 2.305942 0.000000 18 O 2.291951 1.453637 0.000000 19 H 2.261987 3.240394 2.061136 0.000000 20 H 1.074079 3.236895 3.287305 2.824917 0.000000 21 H 2.950586 1.097913 2.083076 3.920302 3.921676 22 O 1.413850 1.452004 2.327925 3.293076 2.061598 23 H 3.067429 1.097149 2.074912 3.843488 3.837466 21 22 23 21 H 0.000000 22 O 2.083639 0.000000 23 H 1.865006 2.073779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589977 0.684694 1.459271 2 6 0 -0.607181 -0.721277 1.445769 3 6 0 -1.004750 -1.357789 0.279061 4 6 0 -2.086803 -0.753063 -0.582422 5 6 0 -2.071997 0.789548 -0.563298 6 6 0 -0.964552 1.351403 0.298756 7 1 0 -0.126177 1.218381 2.283282 8 1 0 -0.153136 -1.280533 2.258812 9 1 0 -0.857774 -2.430550 0.163437 10 1 0 -2.024637 -1.127769 -1.620566 11 1 0 -2.017872 1.188750 -1.592682 12 1 0 -0.804211 2.426030 0.212758 13 1 0 -3.036837 1.158973 -0.154179 14 1 0 -3.064904 -1.114099 -0.197774 15 6 0 0.616817 -0.689481 -0.963966 16 6 0 0.616329 0.710073 -0.941632 17 6 0 2.402129 -0.012088 0.325952 18 8 0 1.741022 -1.166802 -0.259395 19 1 0 0.285287 -1.394910 -1.700605 20 1 0 0.307279 1.429819 -1.676546 21 1 0 2.237353 -0.025969 1.411341 22 8 0 1.752514 1.160923 -0.231147 23 1 0 3.447252 -0.013205 -0.007894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561820 1.0843983 0.9968113 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 382.3658985806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003357 -0.001563 -0.001279 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621811345684E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 0.000825161 -0.002478191 0.002480920 2 6 0.001025229 0.002527966 0.002929073 3 6 0.001744750 -0.000659957 -0.004646446 4 6 -0.000604702 0.000172831 0.000230808 5 6 -0.000267855 -0.000019124 0.000389182 6 6 0.001207498 0.000570049 -0.004281082 7 1 -0.000114628 0.000046262 0.000132303 8 1 -0.000141009 -0.000040894 0.000132225 9 1 -0.000134274 -0.000157767 0.000097270 10 1 0.000016602 0.000033480 -0.000115017 11 1 0.000069138 -0.000039778 0.000016450 12 1 -0.000074020 0.000017299 0.000020596 13 1 -0.000033396 0.000012954 -0.000087011 14 1 -0.000087359 0.000044899 -0.000073848 15 6 -0.002377316 -0.004242465 0.001985927 16 6 -0.002018314 0.004312070 0.001830614 17 6 0.000087160 -0.000054249 0.000092902 18 8 0.000465956 0.000031912 0.000083765 19 1 0.000081043 -0.000009032 -0.000620156 20 1 0.000088197 0.000022659 -0.000535360 21 1 0.000009703 0.000005187 -0.000020783 22 8 0.000228066 -0.000096700 -0.000036533 23 1 0.000004370 0.000000590 -0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004646446 RMS 0.001370670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003295358 RMS 0.000483698 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05745 0.00140 0.00301 0.00497 0.00629 Eigenvalues --- 0.00853 0.00909 0.00957 0.01174 0.01428 Eigenvalues --- 0.01482 0.01733 0.01791 0.02071 0.02137 Eigenvalues --- 0.02390 0.02496 0.02513 0.02737 0.02819 Eigenvalues --- 0.03456 0.04262 0.04938 0.05018 0.05176 Eigenvalues --- 0.05226 0.05649 0.05722 0.06538 0.06739 Eigenvalues --- 0.07111 0.07543 0.08541 0.08931 0.09878 Eigenvalues --- 0.10196 0.10411 0.10686 0.12518 0.19338 Eigenvalues --- 0.21218 0.22083 0.22810 0.23583 0.23943 Eigenvalues --- 0.24808 0.25115 0.25161 0.26290 0.26603 Eigenvalues --- 0.26867 0.27604 0.28120 0.29761 0.30615 Eigenvalues --- 0.32131 0.32480 0.35448 0.35917 0.42125 Eigenvalues --- 0.54004 0.54670 0.61211 Eigenvectors required to have negative eigenvalues: R17 R8 D82 D78 D75 1 0.48226 0.47122 -0.21984 0.21667 0.20217 D80 D90 D86 D85 D73 1 -0.19995 -0.17577 0.17503 0.16626 -0.13747 RFO step: Lambda0=2.669727081D-04 Lambda=-9.59622222D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00547741 RMS(Int)= 0.00004095 Iteration 2 RMS(Cart)= 0.00003723 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65722 -0.00131 0.00000 0.00347 0.00348 2.66070 R2 2.62638 0.00298 0.00000 -0.00161 -0.00160 2.62478 R3 2.05183 0.00007 0.00000 0.00009 0.00009 2.05192 R4 2.62149 0.00330 0.00000 -0.00060 -0.00060 2.62089 R5 2.05274 0.00006 0.00000 -0.00001 -0.00001 2.05273 R6 2.85260 0.00054 0.00000 0.00025 0.00022 2.85282 R7 2.05780 0.00013 0.00000 -0.00004 -0.00004 2.05776 R8 4.06235 -0.00176 0.00000 0.02174 0.02172 4.08408 R9 4.46578 -0.00058 0.00000 -0.00434 -0.00435 4.46143 R10 2.91547 0.00027 0.00000 -0.00035 -0.00034 2.91513 R11 2.08899 0.00012 0.00000 0.00068 0.00069 2.08968 R12 2.10005 0.00004 0.00000 -0.00013 -0.00013 2.09992 R13 2.85671 0.00016 0.00000 -0.00180 -0.00178 2.85493 R14 2.08892 -0.00003 0.00000 0.00021 0.00021 2.08912 R15 2.09987 0.00000 0.00000 0.00020 0.00020 2.10007 R16 2.05965 0.00000 0.00000 -0.00051 -0.00051 2.05914 R17 3.98596 -0.00178 0.00000 0.03014 0.03014 4.01610 R18 4.44207 -0.00045 0.00000 0.00640 0.00640 4.44847 R19 4.39682 -0.00004 0.00000 -0.02310 -0.02309 4.37373 R20 2.64511 0.00283 0.00000 -0.00166 -0.00166 2.64345 R21 2.66451 0.00025 0.00000 -0.00038 -0.00038 2.66413 R22 2.02666 0.00043 0.00000 0.00033 0.00034 2.02700 R23 2.02971 0.00041 0.00000 -0.00035 -0.00034 2.02937 R24 2.67179 0.00005 0.00000 -0.00131 -0.00131 2.67048 R25 2.74698 0.00042 0.00000 0.00033 0.00032 2.74729 R26 2.07475 -0.00002 0.00000 -0.00012 -0.00012 2.07464 R27 2.74389 0.00051 0.00000 0.00074 0.00073 2.74462 R28 2.07331 0.00001 0.00000 0.00005 0.00005 2.07336 A1 2.05820 -0.00004 0.00000 0.00112 0.00110 2.05931 A2 2.09899 0.00001 0.00000 -0.00168 -0.00168 2.09732 A3 2.10951 0.00004 0.00000 0.00064 0.00064 2.11015 A4 2.06050 -0.00014 0.00000 0.00136 0.00134 2.06184 A5 2.09726 0.00006 0.00000 -0.00155 -0.00154 2.09572 A6 2.10954 0.00009 0.00000 0.00021 0.00022 2.10976 A7 2.09624 -0.00014 0.00000 0.00242 0.00240 2.09864 A8 2.09744 -0.00006 0.00000 0.00061 0.00060 2.09805 A9 1.69863 0.00003 0.00000 -0.00427 -0.00424 1.69439 A10 2.15952 0.00023 0.00000 -0.00432 -0.00433 2.15519 A11 2.01618 0.00011 0.00000 -0.00006 -0.00007 2.01612 A12 1.65707 0.00015 0.00000 -0.00344 -0.00346 1.65362 A13 1.49022 0.00004 0.00000 -0.00208 -0.00209 1.48813 A14 1.71435 0.00004 0.00000 0.00046 0.00045 1.71480 A15 1.39174 -0.00002 0.00000 -0.00090 -0.00088 1.39086 A16 1.96774 0.00001 0.00000 0.00160 0.00157 1.96931 A17 1.93890 -0.00007 0.00000 -0.00088 -0.00090 1.93800 A18 1.87886 0.00013 0.00000 0.00078 0.00079 1.87966 A19 1.92839 0.00003 0.00000 -0.00188 -0.00183 1.92656 A20 1.90603 -0.00008 0.00000 0.00009 0.00010 1.90613 A21 1.83841 -0.00002 0.00000 0.00029 0.00028 1.83869 A22 1.96679 0.00025 0.00000 0.00179 0.00177 1.96856 A23 1.92839 -0.00007 0.00000 -0.00098 -0.00097 1.92742 A24 1.90567 -0.00010 0.00000 0.00017 0.00016 1.90583 A25 1.94007 -0.00012 0.00000 -0.00039 -0.00039 1.93968 A26 1.87818 -0.00001 0.00000 -0.00047 -0.00045 1.87773 A27 1.83932 0.00004 0.00000 -0.00023 -0.00024 1.83908 A28 2.08899 -0.00009 0.00000 0.00174 0.00172 2.09071 A29 2.09349 -0.00011 0.00000 0.00191 0.00188 2.09537 A30 1.71448 0.00007 0.00000 -0.00513 -0.00511 1.70936 A31 2.17957 0.00024 0.00000 -0.00562 -0.00564 2.17393 A32 2.01444 0.00012 0.00000 0.00112 0.00110 2.01554 A33 1.67168 0.00012 0.00000 -0.00229 -0.00231 1.66937 A34 1.50031 0.00001 0.00000 -0.00344 -0.00344 1.49687 A35 1.71442 -0.00003 0.00000 -0.00341 -0.00341 1.71101 A36 1.39104 -0.00006 0.00000 -0.00122 -0.00121 1.38983 A37 1.69820 -0.00008 0.00000 0.00678 0.00675 1.70494 A38 1.87691 -0.00005 0.00000 -0.00058 -0.00058 1.87633 A39 1.77955 0.00013 0.00000 0.00094 0.00094 1.78049 A40 1.90793 -0.00023 0.00000 0.00054 0.00054 1.90848 A41 2.30303 -0.00041 0.00000 0.00343 0.00333 2.30636 A42 1.94661 0.00039 0.00000 0.00342 0.00340 1.95000 A43 1.88984 -0.00008 0.00000 -0.00102 -0.00104 1.88880 A44 1.78220 0.00016 0.00000 -0.00373 -0.00371 1.77849 A45 2.29055 -0.00041 0.00000 0.00410 0.00404 2.29460 A46 1.90348 -0.00029 0.00000 0.00093 0.00092 1.90440 A47 1.94054 0.00038 0.00000 0.00441 0.00434 1.94488 A48 1.89630 -0.00005 0.00000 -0.00013 -0.00013 1.89617 A49 1.85851 0.00053 0.00000 0.00039 0.00038 1.85889 A50 1.88588 -0.00019 0.00000 0.00005 0.00006 1.88593 A51 1.89903 -0.00007 0.00000 -0.00040 -0.00040 1.89863 A52 2.03059 0.00001 0.00000 0.00023 0.00023 2.03082 A53 1.88626 -0.00017 0.00000 -0.00011 -0.00010 1.88615 A54 1.87017 -0.00007 0.00000 -0.00045 -0.00045 1.86971 A55 0.96115 0.00020 0.00000 0.00305 0.00304 0.96419 A56 1.78007 -0.00030 0.00000 0.00631 0.00621 1.78628 A57 1.86996 0.00003 0.00000 -0.00036 -0.00036 1.86961 D1 -0.00708 0.00000 0.00000 0.00386 0.00386 -0.00322 D2 2.94563 0.00010 0.00000 0.00404 0.00403 2.94966 D3 -2.95632 -0.00009 0.00000 0.00337 0.00336 -2.95295 D4 -0.00361 0.00001 0.00000 0.00354 0.00354 -0.00007 D5 0.63478 0.00008 0.00000 -0.00951 -0.00951 0.62526 D6 -2.96073 -0.00006 0.00000 0.00262 0.00263 -2.95810 D7 -1.13699 -0.00009 0.00000 -0.00412 -0.00411 -1.14111 D8 -1.23928 -0.00006 0.00000 -0.00145 -0.00146 -1.24073 D9 -2.70038 0.00016 0.00000 -0.00927 -0.00928 -2.70967 D10 -0.01271 0.00003 0.00000 0.00285 0.00286 -0.00985 D11 1.81103 0.00000 0.00000 -0.00389 -0.00388 1.80715 D12 1.70875 0.00003 0.00000 -0.00122 -0.00123 1.70752 D13 -0.61797 -0.00008 0.00000 0.00900 0.00902 -0.60896 D14 2.94347 0.00013 0.00000 0.00092 0.00092 2.94439 D15 1.12868 0.00008 0.00000 0.00290 0.00289 1.13158 D16 1.23170 0.00004 0.00000 0.00465 0.00463 1.23633 D17 2.71389 -0.00017 0.00000 0.00902 0.00904 2.72293 D18 -0.00785 0.00003 0.00000 0.00094 0.00094 -0.00691 D19 -1.82264 -0.00001 0.00000 0.00292 0.00292 -1.81972 D20 -1.71962 -0.00006 0.00000 0.00467 0.00465 -1.71497 D21 0.58340 0.00015 0.00000 -0.01536 -0.01536 0.56804 D22 2.75883 0.00015 0.00000 -0.01731 -0.01730 2.74153 D23 -1.51996 0.00016 0.00000 -0.01698 -0.01699 -1.53695 D24 -2.95935 -0.00008 0.00000 -0.00751 -0.00751 -2.96686 D25 -0.78392 -0.00008 0.00000 -0.00947 -0.00945 -0.79336 D26 1.22048 -0.00007 0.00000 -0.00914 -0.00913 1.21134 D27 -1.18678 0.00006 0.00000 -0.00875 -0.00876 -1.19554 D28 0.98865 0.00005 0.00000 -0.01070 -0.01070 0.97795 D29 2.99304 0.00006 0.00000 -0.01037 -0.01038 2.98266 D30 -1.62736 -0.00010 0.00000 -0.00958 -0.00956 -1.63692 D31 0.54807 -0.00010 0.00000 -0.01154 -0.01150 0.53658 D32 2.55247 -0.00009 0.00000 -0.01121 -0.01118 2.54128 D33 -1.00059 -0.00010 0.00000 -0.00529 -0.00529 -1.00587 D34 1.00538 -0.00032 0.00000 -0.00448 -0.00448 1.00090 D35 1.11557 -0.00021 0.00000 -0.00428 -0.00426 1.11131 D36 3.12154 -0.00042 0.00000 -0.00347 -0.00346 3.11808 D37 -3.13071 -0.00006 0.00000 -0.00497 -0.00496 -3.13568 D38 -1.12474 -0.00027 0.00000 -0.00416 -0.00416 -1.12890 D39 -2.44016 0.00013 0.00000 0.00446 0.00447 -2.43569 D40 -0.28559 0.00006 0.00000 0.00444 0.00444 -0.28115 D41 1.75628 0.00017 0.00000 0.00505 0.00505 1.76133 D42 0.01413 -0.00003 0.00000 0.00918 0.00919 0.02333 D43 2.19613 -0.00005 0.00000 0.00926 0.00926 2.20539 D44 -2.07187 -0.00011 0.00000 0.00852 0.00852 -2.06335 D45 -2.16704 0.00003 0.00000 0.01060 0.01063 -2.15641 D46 0.01496 0.00000 0.00000 0.01067 0.01069 0.02565 D47 2.03014 -0.00005 0.00000 0.00993 0.00995 2.04010 D48 2.10185 0.00008 0.00000 0.01126 0.01126 2.11312 D49 -1.99934 0.00006 0.00000 0.01133 0.01133 -1.98801 D50 0.01585 0.00001 0.00000 0.01059 0.01059 0.02644 D51 -0.56073 0.00019 0.00000 0.00874 0.00875 -0.55198 D52 1.63674 0.00017 0.00000 0.00877 0.00876 1.64550 D53 -2.59018 0.00008 0.00000 0.00809 0.00810 -2.58207 D54 -0.60819 -0.00013 0.00000 0.00189 0.00191 -0.60629 D55 2.96758 0.00005 0.00000 -0.00989 -0.00989 2.95769 D56 1.18788 0.00000 0.00000 -0.00512 -0.00510 1.18278 D57 1.63092 0.00013 0.00000 -0.00657 -0.00658 1.62434 D58 -2.78380 -0.00014 0.00000 0.00213 0.00214 -2.78166 D59 0.79197 0.00005 0.00000 -0.00965 -0.00965 0.78232 D60 -0.98772 0.00000 0.00000 -0.00488 -0.00486 -0.99259 D61 -0.54469 0.00013 0.00000 -0.00633 -0.00634 -0.55103 D62 1.49366 -0.00011 0.00000 0.00288 0.00290 1.49656 D63 -1.21375 0.00008 0.00000 -0.00890 -0.00890 -1.22265 D64 -2.99344 0.00003 0.00000 -0.00413 -0.00411 -2.99756 D65 -2.55041 0.00016 0.00000 -0.00558 -0.00559 -2.55600 D66 0.99547 0.00010 0.00000 -0.00308 -0.00308 0.99239 D67 -1.01170 0.00038 0.00000 -0.00200 -0.00200 -1.01370 D68 -1.11946 0.00015 0.00000 -0.00329 -0.00329 -1.12275 D69 -3.12663 0.00043 0.00000 -0.00221 -0.00221 -3.12884 D70 3.12555 0.00000 0.00000 -0.00332 -0.00331 3.12224 D71 1.11838 0.00028 0.00000 -0.00224 -0.00222 1.11615 D72 0.39693 -0.00004 0.00000 -0.00614 -0.00615 0.39079 D73 -0.44198 0.00039 0.00000 -0.02105 -0.02110 -0.46308 D74 0.00327 0.00003 0.00000 0.00517 0.00515 0.00842 D75 -1.83649 -0.00041 0.00000 0.01996 0.01997 -1.81652 D76 1.92943 0.00004 0.00000 0.00079 0.00078 1.93021 D77 -1.91561 0.00002 0.00000 0.00411 0.00410 -1.91152 D78 2.52782 -0.00043 0.00000 0.01890 0.01891 2.54673 D79 0.01055 0.00003 0.00000 -0.00027 -0.00028 0.01027 D80 1.80305 0.00040 0.00000 -0.01230 -0.01234 1.79071 D81 -0.03670 -0.00004 0.00000 0.00248 0.00248 -0.03422 D82 -2.55397 0.00041 0.00000 -0.01669 -0.01671 -2.57068 D83 -1.89306 0.00010 0.00000 -0.00328 -0.00327 -1.89633 D84 0.08999 0.00002 0.00000 -0.00327 -0.00327 0.08672 D85 2.78025 -0.00052 0.00000 0.00979 0.00977 2.79002 D86 -1.21326 -0.00019 0.00000 0.02084 0.02087 -1.19239 D87 2.51487 0.00036 0.00000 0.00485 0.00484 2.51971 D88 1.89032 -0.00019 0.00000 0.00117 0.00116 1.89148 D89 -0.10684 -0.00006 0.00000 0.00373 0.00374 -0.10310 D90 -2.75753 0.00055 0.00000 -0.01150 -0.01151 -2.76904 D91 1.89023 0.00006 0.00000 0.00516 0.00516 1.89539 D92 -0.15260 -0.00012 0.00000 0.00549 0.00549 -0.14710 D93 -2.17539 -0.00010 0.00000 0.00539 0.00540 -2.16999 D94 0.15883 0.00015 0.00000 -0.00565 -0.00565 0.15318 D95 -1.88218 -0.00004 0.00000 -0.00550 -0.00550 -1.88768 D96 2.18136 0.00012 0.00000 -0.00544 -0.00545 2.17592 Item Value Threshold Converged? Maximum Force 0.003295 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.029949 0.001800 NO RMS Displacement 0.005478 0.001200 NO Predicted change in Energy= 8.589741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582151 0.670783 1.468049 2 6 0 -0.609289 -0.736622 1.438267 3 6 0 -1.017156 -1.358240 0.267470 4 6 0 -2.091432 -0.734332 -0.590262 5 6 0 -2.072305 0.807541 -0.546250 6 6 0 -0.962229 1.354525 0.320319 7 1 0 -0.107067 1.190009 2.294927 8 1 0 -0.154543 -1.307024 2.243130 9 1 0 -0.878895 -2.430761 0.139706 10 1 0 -2.022321 -1.090721 -1.634787 11 1 0 -2.020199 1.222243 -1.569712 12 1 0 -0.793472 2.428297 0.243659 13 1 0 -3.035205 1.173151 -0.128925 14 1 0 -3.073637 -1.098595 -0.219567 15 6 0 0.617606 -0.684573 -0.975315 16 6 0 0.623219 0.713865 -0.941622 17 6 0 2.408184 -0.025617 0.316128 18 8 0 1.739351 -1.173152 -0.274952 19 1 0 0.272081 -1.385445 -1.710132 20 1 0 0.304458 1.443884 -1.661843 21 1 0 2.248912 -0.047576 1.402143 22 8 0 1.760258 1.154977 -0.227775 23 1 0 3.451522 -0.028045 -0.023331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407981 0.000000 3 C 2.397405 1.386915 0.000000 4 C 2.913575 2.512307 1.509647 0.000000 5 C 2.509315 2.909152 2.542850 1.542620 0.000000 6 C 1.388974 2.397346 2.713836 2.543145 1.510762 7 H 1.085831 2.167487 3.381186 3.995637 3.475735 8 H 2.166868 1.086258 2.156376 3.479601 3.991220 9 H 3.387052 2.151524 1.088917 2.209292 3.518716 10 H 3.847671 3.400839 2.168064 1.105813 2.188792 11 H 3.405889 3.856910 3.322683 2.189196 1.105516 12 H 2.152358 3.387879 3.793213 3.518856 2.210479 13 H 2.969878 3.462426 3.261532 2.177621 1.111310 14 H 3.490880 2.992064 2.129256 1.111228 2.177783 15 C 3.040795 2.708017 2.161201 2.736719 3.105821 16 C 2.694678 3.047435 2.906261 3.096782 2.725975 17 C 3.279329 3.296948 3.675760 4.644391 4.638171 18 O 3.439116 2.939692 2.815459 3.868705 4.304122 19 H 3.880544 3.333197 2.360886 2.695228 3.414668 20 H 3.343649 3.898746 3.649768 3.410747 2.701570 21 H 2.921524 2.940306 3.697637 4.824924 4.816676 22 O 2.932089 3.459565 3.778300 4.305392 3.861434 23 H 4.356959 4.373618 4.671516 5.616457 5.611088 6 7 8 9 10 6 C 0.000000 7 H 2.158112 0.000000 8 H 3.381331 2.498021 0.000000 9 H 3.790509 4.283768 2.492361 0.000000 10 H 3.305369 4.930779 4.309712 2.500390 0.000000 11 H 2.170027 4.312372 4.941216 4.191553 2.313880 12 H 1.089652 2.492431 4.284709 4.860920 4.173981 13 H 2.128837 3.801229 4.480638 4.208327 2.901495 14 H 3.281359 4.512308 3.824843 2.592418 1.763001 15 C 2.886602 3.838449 3.367795 2.555770 2.751195 16 C 2.125226 3.351907 3.851175 3.648875 3.276567 17 C 3.642046 3.423431 3.452957 4.076853 4.956803 18 O 3.747270 3.949439 3.153648 2.934064 4.000764 19 H 3.626802 4.776737 3.976989 2.416471 2.314480 20 H 2.354028 3.986206 4.798644 4.433822 3.440763 21 H 3.667105 2.807012 2.840786 4.129951 5.343643 22 O 2.784271 3.138814 3.979105 4.467402 4.618522 23 H 4.637973 4.418317 4.447059 4.955011 5.804224 11 12 13 14 15 11 H 0.000000 12 H 2.499548 0.000000 13 H 1.763099 2.596070 0.000000 14 H 2.884252 4.225245 2.273878 0.000000 15 C 3.308666 3.628636 4.184561 3.790494 0.000000 16 C 2.764164 2.520155 3.775644 4.180086 1.398856 17 C 4.972336 4.034545 5.591566 5.611471 2.303957 18 O 4.642039 4.433349 5.321921 4.813883 1.409797 19 H 3.474810 4.415579 4.470434 3.673948 1.072644 20 H 2.337015 2.409452 3.684628 4.467200 2.258255 21 H 5.354406 4.090004 5.635267 5.662517 2.952834 22 O 4.012128 2.892254 4.796516 5.333403 2.290941 23 H 5.821876 4.911708 6.597852 6.615306 3.060781 16 17 18 19 20 16 C 0.000000 17 C 2.305401 0.000000 18 O 2.291513 1.453805 0.000000 19 H 2.262965 3.243116 2.063417 0.000000 20 H 1.073897 3.239980 3.291088 2.829927 0.000000 21 H 2.952271 1.097851 2.083079 3.922245 3.923438 22 O 1.413158 1.452392 2.328700 3.296331 2.063825 23 H 3.064798 1.097174 2.075117 3.846645 3.841264 21 22 23 21 H 0.000000 22 O 2.083638 0.000000 23 H 1.865108 2.074057 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592398 0.684677 1.459343 2 6 0 -0.611952 -0.723100 1.445461 3 6 0 -1.011905 -1.360139 0.280235 4 6 0 -2.086092 -0.751761 -0.588691 5 6 0 -2.075318 0.790592 -0.562140 6 6 0 -0.971579 1.353307 0.302449 7 1 0 -0.123333 1.215788 2.282099 8 1 0 -0.157357 -1.281889 2.258513 9 1 0 -0.867455 -2.433285 0.165211 10 1 0 -2.010981 -1.119608 -1.628821 11 1 0 -2.021385 1.193924 -1.590041 12 1 0 -0.808220 2.427027 0.214240 13 1 0 -3.041780 1.155759 -0.152732 14 1 0 -3.067801 -1.117042 -0.217687 15 6 0 0.624139 -0.691885 -0.963785 16 6 0 0.622200 0.706856 -0.945973 17 6 0 2.406100 -0.008745 0.327011 18 8 0 1.745694 -1.166475 -0.253571 19 1 0 0.285231 -1.402890 -1.691919 20 1 0 0.302407 1.426938 -1.675678 21 1 0 2.242673 -0.019229 1.412579 22 8 0 1.754065 1.162117 -0.232788 23 1 0 3.450763 -0.009444 -0.008354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534662 1.0807430 0.9936235 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 382.1089575941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000062 0.000612 -0.000167 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614410135074E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041340 0.000452330 -0.000087143 2 6 0.000040222 -0.000409509 0.000033818 3 6 -0.000310025 -0.000091813 0.000147448 4 6 0.000041047 0.000053391 0.000033328 5 6 0.000107264 -0.000026411 0.000018248 6 6 -0.000543155 0.000145751 0.000472270 7 1 -0.000004005 0.000013697 0.000014312 8 1 0.000019360 -0.000012221 -0.000002023 9 1 0.000012592 0.000011082 -0.000010327 10 1 -0.000081246 -0.000045536 -0.000009795 11 1 0.000027670 -0.000018110 -0.000010376 12 1 0.000035701 -0.000051154 -0.000031004 13 1 -0.000000586 0.000021218 -0.000027117 14 1 0.000007962 -0.000003780 0.000015261 15 6 0.000122413 0.000067080 -0.000129856 16 6 0.000535022 -0.000120319 -0.000437959 17 6 -0.000010255 -0.000019432 0.000022752 18 8 -0.000020953 0.000022935 0.000034272 19 1 0.000116883 0.000046362 -0.000069069 20 1 -0.000029309 0.000007028 0.000065577 21 1 -0.000017909 0.000003661 -0.000008449 22 8 -0.000097081 -0.000043620 -0.000049602 23 1 0.000007045 -0.000002631 0.000015435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543155 RMS 0.000155016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394731 RMS 0.000051386 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06356 0.00272 0.00327 0.00491 0.00579 Eigenvalues --- 0.00859 0.00930 0.00978 0.01174 0.01424 Eigenvalues --- 0.01475 0.01704 0.01788 0.01990 0.02137 Eigenvalues --- 0.02393 0.02497 0.02518 0.02736 0.02819 Eigenvalues --- 0.03458 0.04244 0.04937 0.05019 0.05184 Eigenvalues --- 0.05237 0.05665 0.05743 0.06538 0.06749 Eigenvalues --- 0.07114 0.07544 0.08541 0.08931 0.09882 Eigenvalues --- 0.10200 0.10411 0.10691 0.12522 0.19325 Eigenvalues --- 0.21238 0.22090 0.22825 0.23586 0.23945 Eigenvalues --- 0.24813 0.25115 0.25161 0.26290 0.26604 Eigenvalues --- 0.26868 0.27604 0.28122 0.29764 0.30617 Eigenvalues --- 0.32133 0.32483 0.35437 0.35966 0.42120 Eigenvalues --- 0.54004 0.54674 0.61178 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D82 D75 1 0.50006 0.46297 0.22011 -0.21112 0.20549 D80 D90 D86 D85 D73 1 -0.18750 -0.17949 0.16551 0.15840 -0.13614 RFO step: Lambda0=3.379460306D-06 Lambda=-7.29743605D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178433 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66070 0.00039 0.00000 0.00008 0.00008 2.66078 R2 2.62478 -0.00009 0.00000 0.00047 0.00047 2.62525 R3 2.05192 0.00002 0.00000 0.00001 0.00001 2.05193 R4 2.62089 0.00003 0.00000 0.00126 0.00126 2.62215 R5 2.05273 0.00001 0.00000 -0.00014 -0.00014 2.05259 R6 2.85282 -0.00002 0.00000 -0.00002 -0.00002 2.85280 R7 2.05776 -0.00001 0.00000 0.00005 0.00005 2.05781 R8 4.08408 0.00020 0.00000 -0.01018 -0.01019 4.07389 R9 4.46143 0.00012 0.00000 0.00105 0.00105 4.46248 R10 2.91513 0.00003 0.00000 -0.00014 -0.00013 2.91499 R11 2.08968 0.00003 0.00000 0.00011 0.00011 2.08979 R12 2.09992 0.00000 0.00000 -0.00001 -0.00001 2.09990 R13 2.85493 -0.00005 0.00000 -0.00045 -0.00045 2.85448 R14 2.08912 0.00000 0.00000 0.00014 0.00014 2.08926 R15 2.10007 0.00000 0.00000 -0.00002 -0.00002 2.10005 R16 2.05914 -0.00004 0.00000 -0.00027 -0.00027 2.05888 R17 4.01610 0.00035 0.00000 0.00641 0.00641 4.02250 R18 4.44847 0.00013 0.00000 0.00304 0.00304 4.45151 R19 4.37373 0.00004 0.00000 0.00788 0.00788 4.38161 R20 2.64345 -0.00004 0.00000 0.00101 0.00101 2.64446 R21 2.66413 -0.00001 0.00000 0.00059 0.00059 2.66472 R22 2.02700 -0.00004 0.00000 0.00026 0.00026 2.02726 R23 2.02937 -0.00008 0.00000 -0.00027 -0.00027 2.02910 R24 2.67048 -0.00010 0.00000 -0.00087 -0.00087 2.66961 R25 2.74729 -0.00002 0.00000 -0.00028 -0.00029 2.74701 R26 2.07464 -0.00001 0.00000 -0.00001 -0.00001 2.07463 R27 2.74462 0.00001 0.00000 0.00024 0.00024 2.74486 R28 2.07336 0.00000 0.00000 -0.00001 -0.00001 2.07335 A1 2.05931 -0.00003 0.00000 -0.00006 -0.00006 2.05925 A2 2.09732 0.00002 0.00000 0.00022 0.00022 2.09754 A3 2.11015 0.00001 0.00000 -0.00003 -0.00003 2.11012 A4 2.06184 -0.00005 0.00000 -0.00056 -0.00056 2.06128 A5 2.09572 0.00003 0.00000 0.00050 0.00050 2.09622 A6 2.10976 0.00001 0.00000 -0.00005 -0.00005 2.10972 A7 2.09864 0.00000 0.00000 -0.00076 -0.00077 2.09787 A8 2.09805 -0.00001 0.00000 -0.00054 -0.00054 2.09751 A9 1.69439 0.00002 0.00000 0.00192 0.00192 1.69631 A10 2.15519 -0.00001 0.00000 0.00200 0.00200 2.15719 A11 2.01612 0.00002 0.00000 0.00007 0.00007 2.01619 A12 1.65362 -0.00002 0.00000 0.00219 0.00219 1.65581 A13 1.48813 0.00000 0.00000 0.00194 0.00194 1.49008 A14 1.71480 -0.00001 0.00000 -0.00104 -0.00104 1.71376 A15 1.39086 0.00001 0.00000 -0.00091 -0.00091 1.38995 A16 1.96931 0.00002 0.00000 -0.00006 -0.00006 1.96924 A17 1.93800 -0.00001 0.00000 0.00006 0.00006 1.93806 A18 1.87966 -0.00001 0.00000 0.00004 0.00004 1.87969 A19 1.92656 -0.00001 0.00000 -0.00021 -0.00021 1.92635 A20 1.90613 0.00000 0.00000 0.00036 0.00036 1.90649 A21 1.83869 0.00000 0.00000 -0.00018 -0.00018 1.83851 A22 1.96856 0.00005 0.00000 0.00003 0.00002 1.96859 A23 1.92742 -0.00004 0.00000 -0.00024 -0.00024 1.92717 A24 1.90583 0.00000 0.00000 0.00027 0.00027 1.90610 A25 1.93968 0.00000 0.00000 -0.00025 -0.00025 1.93943 A26 1.87773 -0.00003 0.00000 0.00042 0.00042 1.87815 A27 1.83908 0.00001 0.00000 -0.00021 -0.00021 1.83888 A28 2.09071 0.00003 0.00000 0.00073 0.00072 2.09144 A29 2.09537 -0.00002 0.00000 0.00015 0.00015 2.09552 A30 1.70936 0.00001 0.00000 -0.00123 -0.00123 1.70813 A31 2.17393 -0.00004 0.00000 -0.00168 -0.00167 2.17225 A32 2.01554 0.00002 0.00000 0.00035 0.00035 2.01589 A33 1.66937 -0.00006 0.00000 -0.00145 -0.00145 1.66792 A34 1.49687 -0.00001 0.00000 -0.00113 -0.00113 1.49573 A35 1.71101 0.00000 0.00000 -0.00018 -0.00018 1.71083 A36 1.38983 0.00000 0.00000 0.00012 0.00012 1.38995 A37 1.70494 0.00002 0.00000 -0.00087 -0.00088 1.70407 A38 1.87633 0.00002 0.00000 0.00144 0.00144 1.87777 A39 1.78049 -0.00002 0.00000 -0.00086 -0.00086 1.77963 A40 1.90848 0.00001 0.00000 -0.00078 -0.00078 1.90769 A41 2.30636 -0.00001 0.00000 -0.00210 -0.00212 2.30424 A42 1.95000 0.00001 0.00000 -0.00053 -0.00054 1.94947 A43 1.88880 0.00000 0.00000 -0.00152 -0.00152 1.88728 A44 1.77849 -0.00002 0.00000 -0.00087 -0.00087 1.77761 A45 2.29460 0.00008 0.00000 0.00059 0.00059 2.29518 A46 1.90440 0.00001 0.00000 0.00038 0.00038 1.90478 A47 1.94488 -0.00003 0.00000 0.00125 0.00124 1.94612 A48 1.89617 -0.00001 0.00000 0.00022 0.00022 1.89639 A49 1.85889 -0.00001 0.00000 -0.00005 -0.00005 1.85884 A50 1.88593 0.00001 0.00000 0.00008 0.00008 1.88601 A51 1.89863 -0.00001 0.00000 -0.00021 -0.00021 1.89841 A52 2.03082 0.00000 0.00000 -0.00001 -0.00001 2.03081 A53 1.88615 0.00001 0.00000 -0.00003 -0.00003 1.88612 A54 1.86971 -0.00002 0.00000 0.00020 0.00020 1.86992 A55 0.96419 -0.00002 0.00000 -0.00099 -0.00099 0.96320 A56 1.78628 0.00002 0.00000 -0.00419 -0.00420 1.78208 A57 1.86961 0.00001 0.00000 0.00007 0.00007 1.86967 D1 -0.00322 0.00000 0.00000 0.00097 0.00097 -0.00225 D2 2.94966 0.00000 0.00000 0.00035 0.00035 2.95001 D3 -2.95295 -0.00001 0.00000 0.00022 0.00022 -2.95273 D4 -0.00007 0.00000 0.00000 -0.00040 -0.00040 -0.00047 D5 0.62526 -0.00003 0.00000 -0.00097 -0.00097 0.62430 D6 -2.95810 0.00002 0.00000 0.00226 0.00225 -2.95585 D7 -1.14111 0.00002 0.00000 0.00131 0.00131 -1.13980 D8 -1.24073 -0.00002 0.00000 0.00139 0.00139 -1.23934 D9 -2.70967 -0.00003 0.00000 -0.00018 -0.00018 -2.70985 D10 -0.00985 0.00003 0.00000 0.00304 0.00304 -0.00681 D11 1.80715 0.00003 0.00000 0.00209 0.00209 1.80924 D12 1.70752 -0.00001 0.00000 0.00218 0.00218 1.70970 D13 -0.60896 0.00003 0.00000 -0.00239 -0.00239 -0.61134 D14 2.94439 0.00001 0.00000 0.00103 0.00103 2.94542 D15 1.13158 0.00002 0.00000 0.00120 0.00120 1.13277 D16 1.23633 0.00002 0.00000 0.00134 0.00134 1.23767 D17 2.72293 0.00002 0.00000 -0.00182 -0.00182 2.72111 D18 -0.00691 0.00000 0.00000 0.00160 0.00160 -0.00531 D19 -1.81972 0.00001 0.00000 0.00177 0.00177 -1.81795 D20 -1.71497 0.00001 0.00000 0.00191 0.00191 -1.71306 D21 0.56804 0.00001 0.00000 0.00407 0.00407 0.57210 D22 2.74153 0.00001 0.00000 0.00379 0.00379 2.74532 D23 -1.53695 -0.00001 0.00000 0.00364 0.00364 -1.53331 D24 -2.96686 0.00002 0.00000 0.00068 0.00068 -2.96618 D25 -0.79336 0.00002 0.00000 0.00040 0.00040 -0.79296 D26 1.21134 0.00000 0.00000 0.00024 0.00024 1.21159 D27 -1.19554 0.00000 0.00000 0.00063 0.00063 -1.19491 D28 0.97795 0.00000 0.00000 0.00036 0.00035 0.97831 D29 2.98266 -0.00002 0.00000 0.00020 0.00020 2.98286 D30 -1.63692 0.00002 0.00000 0.00062 0.00063 -1.63629 D31 0.53658 0.00002 0.00000 0.00035 0.00035 0.53693 D32 2.54128 0.00000 0.00000 0.00019 0.00020 2.54148 D33 -1.00587 -0.00002 0.00000 0.00019 0.00019 -1.00568 D34 1.00090 -0.00002 0.00000 -0.00052 -0.00052 1.00038 D35 1.11131 -0.00002 0.00000 0.00016 0.00017 1.11148 D36 3.11808 -0.00002 0.00000 -0.00054 -0.00054 3.11754 D37 -3.13568 -0.00001 0.00000 0.00051 0.00052 -3.13516 D38 -1.12890 -0.00001 0.00000 -0.00019 -0.00019 -1.12909 D39 -2.43569 -0.00001 0.00000 -0.00101 -0.00102 -2.43671 D40 -0.28115 -0.00001 0.00000 0.00014 0.00014 -0.28101 D41 1.76133 0.00000 0.00000 -0.00009 -0.00010 1.76124 D42 0.02333 -0.00003 0.00000 -0.00393 -0.00393 0.01940 D43 2.20539 -0.00002 0.00000 -0.00443 -0.00443 2.20096 D44 -2.06335 -0.00003 0.00000 -0.00466 -0.00466 -2.06801 D45 -2.15641 -0.00003 0.00000 -0.00381 -0.00381 -2.16022 D46 0.02565 -0.00002 0.00000 -0.00431 -0.00431 0.02134 D47 2.04010 -0.00002 0.00000 -0.00454 -0.00454 2.03556 D48 2.11312 -0.00002 0.00000 -0.00368 -0.00368 2.10943 D49 -1.98801 -0.00001 0.00000 -0.00418 -0.00418 -1.99219 D50 0.02644 -0.00002 0.00000 -0.00441 -0.00441 0.02202 D51 -0.55198 -0.00003 0.00000 0.00057 0.00057 -0.55141 D52 1.64550 -0.00001 0.00000 0.00038 0.00038 1.64588 D53 -2.58207 -0.00002 0.00000 0.00060 0.00060 -2.58148 D54 -0.60629 0.00002 0.00000 0.00254 0.00254 -0.60374 D55 2.95769 -0.00003 0.00000 -0.00048 -0.00048 2.95720 D56 1.18278 0.00000 0.00000 0.00038 0.00038 1.18316 D57 1.62434 -0.00002 0.00000 0.00002 0.00002 1.62436 D58 -2.78166 0.00003 0.00000 0.00304 0.00304 -2.77861 D59 0.78232 -0.00002 0.00000 0.00002 0.00002 0.78233 D60 -0.99259 0.00001 0.00000 0.00088 0.00088 -0.99171 D61 -0.55103 -0.00001 0.00000 0.00052 0.00052 -0.55051 D62 1.49656 0.00003 0.00000 0.00319 0.00319 1.49974 D63 -1.22265 -0.00001 0.00000 0.00016 0.00016 -1.22249 D64 -2.99756 0.00001 0.00000 0.00102 0.00102 -2.99654 D65 -2.55600 0.00000 0.00000 0.00066 0.00066 -2.55534 D66 0.99239 0.00004 0.00000 0.00058 0.00058 0.99297 D67 -1.01370 0.00004 0.00000 0.00114 0.00114 -1.01256 D68 -1.12275 0.00003 0.00000 0.00040 0.00040 -1.12235 D69 -3.12884 0.00003 0.00000 0.00097 0.00097 -3.12787 D70 3.12224 0.00002 0.00000 0.00038 0.00038 3.12262 D71 1.11615 0.00002 0.00000 0.00094 0.00094 1.11709 D72 0.39079 0.00001 0.00000 -0.00021 -0.00021 0.39058 D73 -0.46308 -0.00002 0.00000 0.00432 0.00432 -0.45877 D74 0.00842 0.00000 0.00000 -0.00060 -0.00060 0.00781 D75 -1.81652 0.00007 0.00000 0.00260 0.00260 -1.81392 D76 1.93021 -0.00002 0.00000 -0.00218 -0.00218 1.92802 D77 -1.91152 0.00001 0.00000 0.00005 0.00005 -1.91147 D78 2.54673 0.00008 0.00000 0.00325 0.00325 2.54998 D79 0.01027 -0.00001 0.00000 -0.00153 -0.00153 0.00875 D80 1.79071 -0.00001 0.00000 0.00755 0.00755 1.79826 D81 -0.03422 0.00006 0.00000 0.01075 0.01075 -0.02347 D82 -2.57068 -0.00004 0.00000 0.00598 0.00597 -2.56471 D83 -1.89633 0.00000 0.00000 0.00099 0.00099 -1.89534 D84 0.08672 0.00001 0.00000 0.00191 0.00191 0.08863 D85 2.79002 0.00003 0.00000 -0.00449 -0.00450 2.78552 D86 -1.19239 -0.00001 0.00000 -0.00853 -0.00852 -1.20091 D87 2.51971 -0.00004 0.00000 -0.00082 -0.00081 2.51890 D88 1.89148 0.00000 0.00000 -0.00144 -0.00144 1.89004 D89 -0.10310 0.00001 0.00000 0.00054 0.00054 -0.10256 D90 -2.76904 -0.00010 0.00000 -0.00303 -0.00304 -2.77208 D91 1.89539 -0.00002 0.00000 -0.00171 -0.00171 1.89368 D92 -0.14710 0.00000 0.00000 -0.00154 -0.00154 -0.14865 D93 -2.16999 -0.00002 0.00000 -0.00152 -0.00152 -2.17151 D94 0.15318 0.00000 0.00000 0.00063 0.00063 0.15381 D95 -1.88768 0.00001 0.00000 0.00050 0.00050 -1.88717 D96 2.17592 0.00001 0.00000 0.00068 0.00068 2.17660 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007320 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-1.959245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581845 0.671591 1.468526 2 6 0 -0.607011 -0.735872 1.437825 3 6 0 -1.013996 -1.356910 0.265621 4 6 0 -2.091045 -0.733998 -0.589332 5 6 0 -2.072539 0.807832 -0.546064 6 6 0 -0.963779 1.355608 0.321277 7 1 0 -0.107581 1.191160 2.295668 8 1 0 -0.151349 -1.306583 2.241851 9 1 0 -0.875022 -2.429332 0.137556 10 1 0 -2.024608 -1.090625 -1.634010 11 1 0 -2.018970 1.221819 -1.569820 12 1 0 -0.794790 2.429166 0.244165 13 1 0 -3.036211 1.173597 -0.130692 14 1 0 -3.071980 -1.098933 -0.215970 15 6 0 0.615943 -0.685601 -0.975412 16 6 0 0.623720 0.713393 -0.943008 17 6 0 2.406228 -0.027149 0.317223 18 8 0 1.737626 -1.174332 -0.274431 19 1 0 0.273911 -1.384960 -1.713499 20 1 0 0.303766 1.443586 -1.662312 21 1 0 2.245100 -0.048230 1.402975 22 8 0 1.759980 1.153746 -0.228362 23 1 0 3.450140 -0.030401 -0.020447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408023 0.000000 3 C 2.397614 1.387584 0.000000 4 C 2.913442 2.512315 1.509635 0.000000 5 C 2.509842 2.909744 2.542726 1.542548 0.000000 6 C 1.389221 2.397551 2.713554 2.542909 1.510525 7 H 1.085837 2.167666 3.381618 3.995446 3.476125 8 H 2.167148 1.086184 2.156890 3.479349 3.991765 9 H 3.387205 2.151822 1.088945 2.209351 3.518610 10 H 3.848728 3.401706 2.168143 1.105871 2.188622 11 H 3.405823 3.856437 3.320943 2.189012 1.105591 12 H 2.152551 3.387853 3.792478 3.518608 2.210391 13 H 2.972107 3.465159 3.263416 2.177753 1.111297 14 H 3.488991 2.990473 2.129268 1.111220 2.177980 15 C 3.041299 2.705893 2.155811 2.734810 3.105256 16 C 2.696410 3.046872 2.903283 3.096768 2.726957 17 C 3.277547 3.292058 3.669995 4.641869 4.637005 18 O 3.438790 2.936220 2.810056 3.866753 4.303500 19 H 3.884200 3.335893 2.361442 2.698244 3.417173 20 H 3.344014 3.897486 3.646396 3.410027 2.701300 21 H 2.917886 2.934042 3.691602 4.820967 4.813897 22 O 2.931901 3.456802 3.773905 4.303983 3.861191 23 H 4.355081 4.368606 4.665830 5.614571 5.610605 6 7 8 9 10 6 C 0.000000 7 H 2.158319 0.000000 8 H 3.381702 2.498706 0.000000 9 H 3.790435 4.284200 2.492453 0.000000 10 H 3.306442 4.931928 4.310224 2.500426 0.000000 11 H 2.169694 4.312349 4.940613 4.189827 2.313341 12 H 1.089510 2.492706 4.284926 4.860330 4.174796 13 H 2.128938 3.803210 4.483601 4.209963 2.900002 14 H 3.279926 4.510046 3.822838 2.592599 1.762923 15 C 2.888504 3.840011 3.365284 2.549955 2.751418 16 C 2.128617 3.354413 3.850241 3.645622 3.278048 17 C 3.642662 3.423122 3.447078 4.070548 4.956874 18 O 3.748740 3.950411 3.149189 2.927573 4.001233 19 H 3.630827 4.780727 3.978917 2.416022 2.318650 20 H 2.355639 3.987296 4.797191 4.430413 3.441563 21 H 3.665752 2.805013 2.833749 4.123844 5.342310 22 O 2.785986 3.140050 3.975971 4.462687 4.619107 23 H 4.639017 4.417463 4.440422 4.948419 5.805215 11 12 13 14 15 11 H 0.000000 12 H 2.499369 0.000000 13 H 1.763008 2.596332 0.000000 14 H 2.885763 4.224311 2.274410 0.000000 15 C 3.306710 3.630332 4.184303 3.787924 0.000000 16 C 2.763186 2.522980 3.777134 4.179869 1.399390 17 C 4.970234 4.035510 5.591294 5.607476 2.304254 18 O 4.640213 4.434780 5.321931 4.810552 1.410108 19 H 3.474657 4.418386 4.473075 3.676873 1.072782 20 H 2.335131 2.410985 3.684319 4.466763 2.258921 21 H 5.350965 4.089164 5.633582 5.656528 2.952477 22 O 4.010562 2.894276 4.797227 5.331281 2.291310 23 H 5.820633 4.913137 6.598069 6.611962 3.061686 16 17 18 19 20 16 C 0.000000 17 C 2.305194 0.000000 18 O 2.291568 1.453654 0.000000 19 H 2.262544 3.242570 2.063430 0.000000 20 H 1.073755 3.240674 3.291756 2.829167 0.000000 21 H 2.951708 1.097845 2.083105 3.922352 3.923044 22 O 1.412699 1.452519 2.328640 3.295309 2.064165 23 H 3.064800 1.097170 2.075040 3.845736 3.842919 21 22 23 21 H 0.000000 22 O 2.083589 0.000000 23 H 1.865091 2.074143 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592471 0.687856 1.458575 2 6 0 -0.608236 -0.720029 1.446696 3 6 0 -1.006816 -1.359424 0.281494 4 6 0 -2.084811 -0.755207 -0.585597 5 6 0 -2.076638 0.787154 -0.562982 6 6 0 -0.974704 1.353871 0.300880 7 1 0 -0.124681 1.221612 2.280353 8 1 0 -0.151769 -1.276864 2.259941 9 1 0 -0.860299 -2.432518 0.168346 10 1 0 -2.012193 -1.125363 -1.625146 11 1 0 -2.022050 1.187721 -1.592010 12 1 0 -0.812521 2.427398 0.209957 13 1 0 -3.044219 1.152042 -0.156010 14 1 0 -3.064679 -1.121614 -0.210877 15 6 0 0.623195 -0.693998 -0.962610 16 6 0 0.621622 0.705325 -0.948976 17 6 0 2.404347 -0.006384 0.327457 18 8 0 1.745502 -1.165817 -0.251119 19 1 0 0.288494 -1.405452 -1.692452 20 1 0 0.299496 1.423663 -1.679165 21 1 0 2.239384 -0.013972 1.412811 22 8 0 1.752325 1.162766 -0.236252 23 1 0 3.449488 -0.007225 -0.006403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532241 1.0814951 0.9943356 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 382.1445310378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001086 -0.000189 -0.000551 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614739236084E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.000053060 0.000090949 -0.000203657 2 6 -0.000007667 -0.000023917 -0.000044959 3 6 0.000073821 0.000047767 0.000042730 4 6 -0.000030049 0.000011409 -0.000031752 5 6 0.000038643 0.000007380 -0.000000126 6 6 -0.000137598 -0.000036387 0.000332799 7 1 -0.000010356 0.000003209 0.000000508 8 1 -0.000014604 -0.000002004 0.000000118 9 1 -0.000016276 -0.000021316 0.000014784 10 1 -0.000073104 -0.000048233 0.000014460 11 1 0.000015886 -0.000006596 -0.000001533 12 1 0.000001620 -0.000021623 -0.000000932 13 1 -0.000000656 0.000004563 -0.000010371 14 1 0.000002044 0.000022157 0.000025523 15 6 -0.000093116 0.000138186 0.000077099 16 6 0.000150825 -0.000146818 -0.000147334 17 6 -0.000002341 -0.000032088 -0.000006798 18 8 0.000086097 -0.000012098 0.000012497 19 1 0.000079982 0.000037551 -0.000053811 20 1 0.000049631 0.000003266 0.000043052 21 1 -0.000007438 0.000002222 -0.000001456 22 8 -0.000054047 -0.000016149 -0.000068814 23 1 0.000001763 -0.000001430 0.000007971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332799 RMS 0.000070420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210060 RMS 0.000026112 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06394 0.00136 0.00314 0.00374 0.00511 Eigenvalues --- 0.00862 0.00934 0.00990 0.01175 0.01394 Eigenvalues --- 0.01471 0.01692 0.01784 0.01931 0.02136 Eigenvalues --- 0.02390 0.02497 0.02521 0.02735 0.02818 Eigenvalues --- 0.03459 0.04230 0.04933 0.05015 0.05182 Eigenvalues --- 0.05238 0.05668 0.05746 0.06538 0.06758 Eigenvalues --- 0.07115 0.07544 0.08541 0.08930 0.09881 Eigenvalues --- 0.10201 0.10410 0.10691 0.12521 0.19327 Eigenvalues --- 0.21235 0.22088 0.22825 0.23584 0.23945 Eigenvalues --- 0.24814 0.25115 0.25161 0.26291 0.26604 Eigenvalues --- 0.26868 0.27602 0.28121 0.29761 0.30617 Eigenvalues --- 0.32103 0.32483 0.35438 0.35987 0.42124 Eigenvalues --- 0.54001 0.54647 0.61150 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 0.52221 0.44619 0.22853 0.21482 -0.19893 D90 D80 D85 D86 R18 1 -0.18747 -0.17225 0.14987 0.14944 0.13466 RFO step: Lambda0=2.505736475D-07 Lambda=-1.03642563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00453126 RMS(Int)= 0.00002178 Iteration 2 RMS(Cart)= 0.00001954 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66078 0.00001 0.00000 -0.00055 -0.00054 2.66024 R2 2.62525 -0.00021 0.00000 -0.00136 -0.00135 2.62390 R3 2.05193 0.00000 0.00000 0.00033 0.00033 2.05226 R4 2.62215 -0.00007 0.00000 0.00150 0.00151 2.62366 R5 2.05259 0.00000 0.00000 -0.00025 -0.00025 2.05234 R6 2.85280 0.00001 0.00000 0.00094 0.00094 2.85374 R7 2.05781 0.00002 0.00000 0.00052 0.00052 2.05833 R8 4.07389 0.00002 0.00000 -0.02576 -0.02578 4.04811 R9 4.46248 0.00002 0.00000 -0.00720 -0.00720 4.45528 R10 2.91499 -0.00002 0.00000 -0.00004 -0.00004 2.91495 R11 2.08979 0.00000 0.00000 -0.00013 -0.00012 2.08967 R12 2.09990 0.00000 0.00000 0.00003 0.00003 2.09994 R13 2.85448 -0.00002 0.00000 -0.00088 -0.00088 2.85360 R14 2.08926 0.00000 0.00000 0.00017 0.00017 2.08944 R15 2.10005 0.00000 0.00000 0.00000 0.00000 2.10004 R16 2.05888 -0.00002 0.00000 -0.00056 -0.00056 2.05831 R17 4.02250 0.00013 0.00000 0.02543 0.02542 4.04792 R18 4.45151 0.00005 0.00000 0.00522 0.00524 4.45675 R19 4.38161 0.00005 0.00000 0.01665 0.01665 4.39827 R20 2.64446 -0.00010 0.00000 0.00016 0.00015 2.64462 R21 2.66472 0.00007 0.00000 0.00245 0.00245 2.66717 R22 2.02726 0.00000 0.00000 0.00081 0.00081 2.02808 R23 2.02910 -0.00005 0.00000 -0.00102 -0.00102 2.02809 R24 2.66961 -0.00006 0.00000 -0.00222 -0.00222 2.66739 R25 2.74701 -0.00005 0.00000 -0.00109 -0.00110 2.74591 R26 2.07463 0.00000 0.00000 0.00000 0.00000 2.07463 R27 2.74486 0.00000 0.00000 0.00086 0.00085 2.74572 R28 2.07335 0.00000 0.00000 0.00000 0.00000 2.07335 A1 2.05925 0.00003 0.00000 0.00098 0.00099 2.06023 A2 2.09754 -0.00001 0.00000 -0.00046 -0.00046 2.09708 A3 2.11012 -0.00002 0.00000 -0.00026 -0.00027 2.10985 A4 2.06128 -0.00001 0.00000 -0.00089 -0.00088 2.06040 A5 2.09622 0.00001 0.00000 0.00068 0.00068 2.09690 A6 2.10972 0.00000 0.00000 -0.00003 -0.00003 2.10969 A7 2.09787 -0.00001 0.00000 -0.00249 -0.00254 2.09533 A8 2.09751 0.00001 0.00000 -0.00114 -0.00114 2.09637 A9 1.69631 0.00000 0.00000 0.00482 0.00483 1.70114 A10 2.15719 0.00001 0.00000 0.00616 0.00616 2.16335 A11 2.01619 0.00000 0.00000 -0.00049 -0.00050 2.01569 A12 1.65581 0.00002 0.00000 0.00641 0.00640 1.66221 A13 1.49008 0.00001 0.00000 0.00484 0.00484 1.49492 A14 1.71376 0.00000 0.00000 -0.00100 -0.00100 1.71276 A15 1.38995 0.00001 0.00000 -0.00115 -0.00114 1.38880 A16 1.96924 -0.00002 0.00000 -0.00024 -0.00025 1.96899 A17 1.93806 0.00000 0.00000 0.00067 0.00067 1.93874 A18 1.87969 0.00001 0.00000 -0.00067 -0.00067 1.87902 A19 1.92635 0.00002 0.00000 0.00022 0.00022 1.92657 A20 1.90649 0.00000 0.00000 -0.00013 -0.00013 1.90636 A21 1.83851 0.00000 0.00000 0.00015 0.00015 1.83866 A22 1.96859 0.00000 0.00000 0.00027 0.00026 1.96884 A23 1.92717 -0.00001 0.00000 -0.00009 -0.00009 1.92708 A24 1.90610 0.00000 0.00000 0.00000 0.00000 1.90611 A25 1.93943 0.00001 0.00000 -0.00049 -0.00049 1.93894 A26 1.87815 -0.00001 0.00000 0.00057 0.00057 1.87873 A27 1.83888 0.00000 0.00000 -0.00027 -0.00027 1.83861 A28 2.09144 0.00002 0.00000 0.00261 0.00257 2.09400 A29 2.09552 0.00000 0.00000 0.00125 0.00124 2.09676 A30 1.70813 0.00000 0.00000 -0.00616 -0.00614 1.70199 A31 2.17225 -0.00003 0.00000 -0.00732 -0.00733 2.16493 A32 2.01589 -0.00001 0.00000 0.00041 0.00040 2.01628 A33 1.66792 -0.00001 0.00000 -0.00496 -0.00496 1.66297 A34 1.49573 0.00001 0.00000 -0.00335 -0.00333 1.49240 A35 1.71083 0.00001 0.00000 0.00114 0.00114 1.71197 A36 1.38995 0.00000 0.00000 0.00098 0.00098 1.39094 A37 1.70407 0.00000 0.00000 -0.00485 -0.00484 1.69923 A38 1.87777 0.00000 0.00000 0.00390 0.00390 1.88167 A39 1.77963 0.00001 0.00000 0.00167 0.00167 1.78131 A40 1.90769 0.00001 0.00000 -0.00158 -0.00160 1.90610 A41 2.30424 -0.00001 0.00000 -0.00363 -0.00369 2.30055 A42 1.94947 0.00000 0.00000 -0.00248 -0.00253 1.94694 A43 1.88728 -0.00001 0.00000 -0.00391 -0.00392 1.88336 A44 1.77761 0.00001 0.00000 0.00070 0.00071 1.77832 A45 2.29518 0.00006 0.00000 0.00432 0.00428 2.29946 A46 1.90478 0.00000 0.00000 0.00142 0.00142 1.90619 A47 1.94612 -0.00005 0.00000 0.00177 0.00171 1.94784 A48 1.89639 0.00000 0.00000 0.00086 0.00087 1.89725 A49 1.85884 -0.00002 0.00000 -0.00004 -0.00005 1.85879 A50 1.88601 0.00001 0.00000 0.00014 0.00015 1.88615 A51 1.89841 0.00000 0.00000 -0.00085 -0.00085 1.89756 A52 2.03081 0.00000 0.00000 -0.00003 -0.00003 2.03078 A53 1.88612 0.00001 0.00000 -0.00009 -0.00009 1.88604 A54 1.86992 -0.00001 0.00000 0.00009 0.00009 1.87001 A55 0.96320 0.00000 0.00000 -0.00060 -0.00062 0.96259 A56 1.78208 0.00001 0.00000 -0.00524 -0.00528 1.77680 A57 1.86967 0.00003 0.00000 0.00011 0.00012 1.86979 D1 -0.00225 0.00000 0.00000 0.00397 0.00397 0.00172 D2 2.95001 0.00001 0.00000 0.00258 0.00258 2.95259 D3 -2.95273 0.00000 0.00000 0.00251 0.00250 -2.95023 D4 -0.00047 0.00001 0.00000 0.00111 0.00111 0.00063 D5 0.62430 0.00000 0.00000 -0.00601 -0.00601 0.61828 D6 -2.95585 0.00001 0.00000 0.00512 0.00512 -2.95073 D7 -1.13980 0.00002 0.00000 0.00295 0.00295 -1.13685 D8 -1.23934 -0.00001 0.00000 0.00244 0.00243 -1.23691 D9 -2.70985 0.00000 0.00000 -0.00455 -0.00456 -2.71441 D10 -0.00681 0.00001 0.00000 0.00658 0.00658 -0.00023 D11 1.80924 0.00002 0.00000 0.00440 0.00441 1.81365 D12 1.70970 -0.00001 0.00000 0.00390 0.00389 1.71359 D13 -0.61134 0.00000 0.00000 -0.00612 -0.00611 -0.61745 D14 2.94542 0.00002 0.00000 0.00536 0.00535 2.95077 D15 1.13277 0.00001 0.00000 0.00382 0.00381 1.13659 D16 1.23767 0.00000 0.00000 0.00361 0.00361 1.24128 D17 2.72111 -0.00001 0.00000 -0.00479 -0.00478 2.71633 D18 -0.00531 0.00001 0.00000 0.00669 0.00668 0.00137 D19 -1.81795 0.00001 0.00000 0.00515 0.00514 -1.81281 D20 -1.71306 -0.00001 0.00000 0.00494 0.00494 -1.70812 D21 0.57210 0.00000 0.00000 0.01099 0.01099 0.58309 D22 2.74532 0.00001 0.00000 0.01162 0.01161 2.75693 D23 -1.53331 0.00002 0.00000 0.01177 0.01176 -1.52155 D24 -2.96618 -0.00001 0.00000 -0.00009 -0.00009 -2.96627 D25 -0.79296 0.00000 0.00000 0.00053 0.00053 -0.79243 D26 1.21159 0.00000 0.00000 0.00068 0.00068 1.21227 D27 -1.19491 -0.00001 0.00000 0.00193 0.00193 -1.19298 D28 0.97831 0.00000 0.00000 0.00256 0.00255 0.98086 D29 2.98286 0.00000 0.00000 0.00270 0.00270 2.98556 D30 -1.63629 0.00000 0.00000 0.00119 0.00120 -1.63509 D31 0.53693 0.00001 0.00000 0.00181 0.00182 0.53875 D32 2.54148 0.00001 0.00000 0.00196 0.00197 2.54345 D33 -1.00568 0.00002 0.00000 0.00193 0.00194 -1.00374 D34 1.00038 0.00003 0.00000 0.00240 0.00240 1.00278 D35 1.11148 0.00001 0.00000 0.00151 0.00153 1.11301 D36 3.11754 0.00002 0.00000 0.00198 0.00199 3.11953 D37 -3.13516 0.00001 0.00000 0.00215 0.00216 -3.13299 D38 -1.12909 0.00002 0.00000 0.00262 0.00262 -1.12647 D39 -2.43671 0.00001 0.00000 -0.00241 -0.00243 -2.43914 D40 -0.28101 0.00000 0.00000 0.00019 0.00018 -0.28082 D41 1.76124 -0.00001 0.00000 -0.00130 -0.00131 1.75992 D42 0.01940 -0.00002 0.00000 -0.01285 -0.01285 0.00655 D43 2.20096 -0.00001 0.00000 -0.01337 -0.01336 2.18759 D44 -2.06801 -0.00001 0.00000 -0.01374 -0.01374 -2.08175 D45 -2.16022 -0.00002 0.00000 -0.01372 -0.01372 -2.17393 D46 0.02134 -0.00001 0.00000 -0.01423 -0.01423 0.00711 D47 2.03556 -0.00001 0.00000 -0.01461 -0.01460 2.02096 D48 2.10943 -0.00002 0.00000 -0.01394 -0.01394 2.09549 D49 -1.99219 -0.00001 0.00000 -0.01446 -0.01446 -2.00665 D50 0.02202 -0.00001 0.00000 -0.01483 -0.01483 0.00719 D51 -0.55141 0.00000 0.00000 0.00161 0.00161 -0.54981 D52 1.64588 -0.00002 0.00000 0.00195 0.00194 1.64782 D53 -2.58148 -0.00002 0.00000 0.00199 0.00198 -2.57950 D54 -0.60374 0.00001 0.00000 0.01096 0.01097 -0.59278 D55 2.95720 0.00000 0.00000 0.00015 0.00015 2.95735 D56 1.18316 0.00000 0.00000 0.00130 0.00130 1.18446 D57 1.62436 -0.00001 0.00000 0.00082 0.00081 1.62517 D58 -2.77861 0.00001 0.00000 0.01126 0.01127 -2.76735 D59 0.78233 0.00000 0.00000 0.00045 0.00045 0.78278 D60 -0.99171 0.00000 0.00000 0.00160 0.00160 -0.99011 D61 -0.55051 -0.00001 0.00000 0.00112 0.00112 -0.54940 D62 1.49974 0.00001 0.00000 0.01151 0.01152 1.51126 D63 -1.22249 0.00000 0.00000 0.00070 0.00070 -1.22180 D64 -2.99654 0.00000 0.00000 0.00185 0.00185 -2.99469 D65 -2.55534 -0.00001 0.00000 0.00137 0.00136 -2.55397 D66 0.99297 0.00000 0.00000 0.00248 0.00247 0.99544 D67 -1.01256 0.00000 0.00000 0.00206 0.00207 -1.01049 D68 -1.12235 -0.00001 0.00000 0.00210 0.00209 -1.12026 D69 -3.12787 -0.00002 0.00000 0.00169 0.00168 -3.12619 D70 3.12262 0.00000 0.00000 0.00251 0.00250 3.12512 D71 1.11709 0.00000 0.00000 0.00209 0.00210 1.11919 D72 0.39058 0.00000 0.00000 -0.00021 -0.00021 0.39037 D73 -0.45877 0.00003 0.00000 0.00896 0.00896 -0.44981 D74 0.00781 0.00000 0.00000 -0.00299 -0.00298 0.00483 D75 -1.81392 0.00002 0.00000 0.01190 0.01193 -1.80199 D76 1.92802 0.00001 0.00000 -0.00341 -0.00341 1.92461 D77 -1.91147 -0.00002 0.00000 -0.00608 -0.00608 -1.91754 D78 2.54998 0.00000 0.00000 0.00881 0.00884 2.55882 D79 0.00875 -0.00001 0.00000 -0.00650 -0.00650 0.00224 D80 1.79826 0.00000 0.00000 0.01103 0.01101 1.80928 D81 -0.02347 0.00002 0.00000 0.02592 0.02593 0.00245 D82 -2.56471 0.00001 0.00000 0.01061 0.01059 -2.55412 D83 -1.89534 0.00000 0.00000 0.00082 0.00082 -1.89452 D84 0.08863 0.00001 0.00000 0.00540 0.00539 0.09402 D85 2.78552 -0.00001 0.00000 -0.00847 -0.00847 2.77704 D86 -1.20091 -0.00002 0.00000 -0.01604 -0.01600 -1.21692 D87 2.51890 0.00000 0.00000 0.00118 0.00117 2.52007 D88 1.89004 0.00000 0.00000 0.00145 0.00144 1.89148 D89 -0.10256 0.00001 0.00000 0.00498 0.00498 -0.09758 D90 -2.77208 -0.00003 0.00000 -0.00804 -0.00803 -2.78011 D91 1.89368 -0.00001 0.00000 -0.00282 -0.00282 1.89086 D92 -0.14865 0.00000 0.00000 -0.00224 -0.00224 -0.15089 D93 -2.17151 0.00000 0.00000 -0.00219 -0.00219 -2.17370 D94 0.15381 0.00000 0.00000 -0.00161 -0.00161 0.15220 D95 -1.88717 0.00001 0.00000 -0.00217 -0.00217 -1.88934 D96 2.17660 0.00000 0.00000 -0.00150 -0.00150 2.17509 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.017693 0.001800 NO RMS Displacement 0.004533 0.001200 NO Predicted change in Energy=-5.093952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585233 0.674357 1.469505 2 6 0 -0.604035 -0.732863 1.436317 3 6 0 -1.006338 -1.352930 0.261041 4 6 0 -2.090501 -0.733318 -0.588175 5 6 0 -2.074294 0.808587 -0.547477 6 6 0 -0.972168 1.359525 0.325487 7 1 0 -0.112685 1.194238 2.297661 8 1 0 -0.146508 -1.303488 2.239165 9 1 0 -0.866621 -2.425610 0.133596 10 1 0 -2.031244 -1.091697 -1.632618 11 1 0 -2.014313 1.220806 -1.571689 12 1 0 -0.804153 2.432893 0.247817 13 1 0 -3.041382 1.173821 -0.139651 14 1 0 -3.067979 -1.099191 -0.206699 15 6 0 0.613128 -0.687583 -0.973268 16 6 0 0.627146 0.711505 -0.943654 17 6 0 2.407268 -0.032647 0.316958 18 8 0 1.737176 -1.178184 -0.274772 19 1 0 0.276230 -1.384155 -1.716956 20 1 0 0.302463 1.444681 -1.656976 21 1 0 2.246535 -0.052924 1.402785 22 8 0 1.762141 1.149706 -0.227998 23 1 0 3.451057 -0.036958 -0.021072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407737 0.000000 3 C 2.397417 1.388382 0.000000 4 C 2.912290 2.511603 1.510132 0.000000 5 C 2.510685 2.910870 2.542910 1.542527 0.000000 6 C 1.388507 2.397405 2.713436 2.542723 1.510060 7 H 1.086011 2.167270 3.381494 3.994406 3.477276 8 H 2.167194 1.086052 2.157481 3.478226 3.992818 9 H 3.387275 2.152075 1.089222 2.209681 3.518859 10 H 3.851372 3.403535 2.169014 1.105807 2.188713 11 H 3.404370 3.854064 3.316479 2.188996 1.105682 12 H 2.152417 3.387417 3.791242 3.518304 2.210005 13 H 2.978509 3.472719 3.269010 2.177734 1.111295 14 H 3.481258 2.984077 2.129208 1.111238 2.177879 15 C 3.042712 2.699933 2.142167 2.731300 3.105167 16 C 2.700849 3.044055 2.895074 3.098303 2.732061 17 C 3.283791 3.288041 3.660462 4.641135 4.641047 18 O 3.444996 2.933838 2.800804 3.866166 4.306847 19 H 3.890132 3.337990 2.357633 2.701694 3.420638 20 H 3.340103 3.889974 3.635709 3.407681 2.698996 21 H 2.924432 2.930732 3.684397 4.820450 4.818224 22 O 2.935582 3.451492 3.763885 4.303296 3.864798 23 H 4.361127 4.364864 4.656151 5.613857 5.614406 6 7 8 9 10 6 C 0.000000 7 H 2.157661 0.000000 8 H 3.381644 2.498640 0.000000 9 H 3.791465 4.284262 2.492216 0.000000 10 H 3.311239 4.934923 4.311356 2.501036 0.000000 11 H 2.169006 4.311469 4.937952 4.185875 2.313368 12 H 1.089211 2.492841 4.284683 4.860247 4.179057 13 H 2.128964 3.810272 4.491784 4.214279 2.895151 14 H 3.274283 4.501711 3.815623 2.592520 1.762986 15 C 2.896650 3.842790 3.357992 2.536838 2.755132 16 C 2.142068 3.359540 3.845657 3.637760 3.285307 17 C 3.654970 3.431995 3.439721 4.059341 4.962139 18 O 3.760429 3.958255 3.143858 2.915921 4.006521 19 H 3.641133 4.787120 3.979461 2.411490 2.327462 20 H 2.358410 3.984247 4.788938 4.421771 3.446736 21 H 3.676361 2.814628 2.826675 4.114878 5.347159 22 O 2.797645 3.145776 3.968374 4.452418 4.624566 23 H 4.651365 4.426355 4.433423 4.936793 5.810781 11 12 13 14 15 11 H 0.000000 12 H 2.498848 0.000000 13 H 1.762899 2.596265 0.000000 14 H 2.890640 4.219847 2.274156 0.000000 15 C 3.302046 3.638283 4.185115 3.782539 0.000000 16 C 2.762448 2.536020 3.783947 4.180391 1.399472 17 C 4.968753 4.049308 5.599272 5.602683 2.304899 18 O 4.637976 4.446497 5.327739 4.806286 1.411407 19 H 3.471817 4.426897 4.476347 3.680463 1.073213 20 H 2.329129 2.414415 3.681975 4.464803 2.260646 21 H 5.350206 4.101211 5.643233 5.650590 2.952361 22 O 4.009010 2.908407 4.804396 5.328044 2.291569 23 H 5.818647 4.927401 6.605438 6.607618 3.063303 16 17 18 19 20 16 C 0.000000 17 C 2.304722 0.000000 18 O 2.291396 1.453074 0.000000 19 H 2.261178 3.241097 2.063173 0.000000 20 H 1.073217 3.241777 3.293678 2.829593 0.000000 21 H 2.951703 1.097846 2.083231 3.922635 3.922292 22 O 1.411523 1.452971 2.328494 3.293233 2.063892 23 H 3.063630 1.097169 2.074644 3.843239 3.845137 21 22 23 21 H 0.000000 22 O 2.083365 0.000000 23 H 1.865073 2.074471 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598912 0.700334 1.453805 2 6 0 -0.602170 -0.707396 1.451059 3 6 0 -0.993340 -1.357147 0.288126 4 6 0 -2.081106 -0.768054 -0.578034 5 6 0 -2.081946 0.774455 -0.570708 6 6 0 -0.989134 1.356280 0.293885 7 1 0 -0.135130 1.243194 2.272114 8 1 0 -0.141364 -1.255435 2.267651 9 1 0 -0.841410 -2.430726 0.184440 10 1 0 -2.014094 -1.148269 -1.614255 11 1 0 -2.022729 1.165057 -1.603403 12 1 0 -0.832607 2.429505 0.193545 13 1 0 -3.054468 1.137732 -0.174214 14 1 0 -3.055908 -1.136353 -0.192072 15 6 0 0.623255 -0.700828 -0.954752 16 6 0 0.621830 0.698642 -0.955421 17 6 0 2.405365 0.001628 0.327122 18 8 0 1.750042 -1.163769 -0.241936 19 1 0 0.296740 -1.417002 -1.684320 20 1 0 0.291751 1.412586 -1.685576 21 1 0 2.240882 0.003074 1.412575 22 8 0 1.749323 1.164723 -0.245542 23 1 0 3.450371 0.001523 -0.007154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538002 1.0810005 0.9938037 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 382.1230857923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004179 -0.000002 -0.001923 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615234653611E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.000075908 0.000289822 -0.000099460 2 6 -0.000004835 -0.000214407 -0.000058991 3 6 0.000005620 0.000005661 0.000117827 4 6 0.000041643 -0.000016911 -0.000024943 5 6 0.000029298 0.000009484 -0.000008565 6 6 0.000044403 -0.000091889 0.000173429 7 1 -0.000004779 0.000003077 0.000000398 8 1 -0.000018534 -0.000005533 0.000006550 9 1 0.000000264 -0.000008904 0.000001688 10 1 -0.000024175 -0.000033083 0.000039871 11 1 -0.000001213 -0.000001216 -0.000003926 12 1 -0.000003801 -0.000008389 0.000013077 13 1 0.000002564 0.000006624 0.000006133 14 1 0.000002204 0.000014462 0.000008541 15 6 0.000006189 0.000192732 -0.000020718 16 6 0.000019164 -0.000159235 -0.000052730 17 6 -0.000014812 -0.000012578 0.000012851 18 8 -0.000011187 -0.000029124 -0.000012893 19 1 0.000012795 0.000042327 -0.000054237 20 1 0.000080614 -0.000001778 -0.000029444 21 1 -0.000007424 -0.000001266 0.000004438 22 8 -0.000080989 0.000019636 -0.000024566 23 1 0.000002901 0.000000487 0.000005670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289822 RMS 0.000065873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183900 RMS 0.000025605 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06523 0.00126 0.00324 0.00378 0.00513 Eigenvalues --- 0.00862 0.00931 0.00987 0.01176 0.01396 Eigenvalues --- 0.01466 0.01687 0.01787 0.01954 0.02136 Eigenvalues --- 0.02393 0.02498 0.02534 0.02740 0.02822 Eigenvalues --- 0.03462 0.04232 0.04933 0.05026 0.05183 Eigenvalues --- 0.05243 0.05669 0.05759 0.06538 0.06757 Eigenvalues --- 0.07115 0.07543 0.08541 0.08929 0.09880 Eigenvalues --- 0.10205 0.10410 0.10691 0.12520 0.19330 Eigenvalues --- 0.21226 0.22089 0.22829 0.23583 0.23945 Eigenvalues --- 0.24814 0.25115 0.25161 0.26292 0.26604 Eigenvalues --- 0.26868 0.27602 0.28121 0.29759 0.30617 Eigenvalues --- 0.32100 0.32485 0.35439 0.36007 0.42129 Eigenvalues --- 0.54000 0.54645 0.61147 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 0.52751 0.44203 0.22842 0.21583 -0.19729 D90 D80 D85 D86 R18 1 -0.18798 -0.17031 0.14921 0.14589 0.13758 RFO step: Lambda0=8.310914304D-08 Lambda=-1.68338185D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155063 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66024 0.00018 0.00000 0.00039 0.00040 2.66063 R2 2.62390 -0.00016 0.00000 -0.00032 -0.00032 2.62357 R3 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R4 2.62366 -0.00007 0.00000 0.00009 0.00009 2.62375 R5 2.05234 0.00000 0.00000 -0.00008 -0.00008 2.05227 R6 2.85374 -0.00002 0.00000 -0.00003 -0.00003 2.85370 R7 2.05833 0.00001 0.00000 0.00009 0.00009 2.05842 R8 4.04811 0.00002 0.00000 -0.00281 -0.00281 4.04530 R9 4.45528 0.00003 0.00000 0.00168 0.00168 4.45696 R10 2.91495 0.00000 0.00000 0.00005 0.00004 2.91500 R11 2.08967 -0.00002 0.00000 -0.00007 -0.00007 2.08960 R12 2.09994 0.00000 0.00000 -0.00001 -0.00001 2.09993 R13 2.85360 -0.00002 0.00000 -0.00003 -0.00003 2.85357 R14 2.08944 0.00000 0.00000 0.00001 0.00001 2.08944 R15 2.10004 0.00000 0.00000 0.00002 0.00002 2.10007 R16 2.05831 -0.00001 0.00000 -0.00006 -0.00006 2.05825 R17 4.04792 0.00002 0.00000 0.00263 0.00263 4.05055 R18 4.45675 0.00004 0.00000 0.00297 0.00297 4.45972 R19 4.39827 -0.00001 0.00000 -0.00270 -0.00270 4.39556 R20 2.64462 -0.00012 0.00000 -0.00017 -0.00016 2.64445 R21 2.66717 -0.00001 0.00000 0.00020 0.00020 2.66737 R22 2.02808 0.00000 0.00000 0.00019 0.00019 2.02827 R23 2.02809 -0.00002 0.00000 -0.00009 -0.00009 2.02800 R24 2.66739 -0.00007 0.00000 -0.00033 -0.00033 2.66706 R25 2.74591 -0.00001 0.00000 -0.00004 -0.00004 2.74587 R26 2.07463 0.00001 0.00000 0.00001 0.00001 2.07463 R27 2.74572 0.00001 0.00000 0.00024 0.00024 2.74595 R28 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07334 A1 2.06023 -0.00001 0.00000 0.00000 0.00000 2.06023 A2 2.09708 0.00001 0.00000 -0.00013 -0.00013 2.09695 A3 2.10985 0.00000 0.00000 0.00011 0.00011 2.10997 A4 2.06040 -0.00002 0.00000 -0.00016 -0.00016 2.06024 A5 2.09690 0.00001 0.00000 0.00005 0.00005 2.09695 A6 2.10969 0.00001 0.00000 0.00015 0.00015 2.10984 A7 2.09533 0.00000 0.00000 -0.00030 -0.00030 2.09503 A8 2.09637 0.00000 0.00000 -0.00016 -0.00016 2.09621 A9 1.70114 0.00001 0.00000 0.00149 0.00149 1.70264 A10 2.16335 0.00000 0.00000 0.00164 0.00164 2.16499 A11 2.01569 0.00000 0.00000 -0.00001 -0.00001 2.01569 A12 1.66221 -0.00002 0.00000 -0.00039 -0.00040 1.66182 A13 1.49492 -0.00001 0.00000 -0.00130 -0.00130 1.49362 A14 1.71276 0.00001 0.00000 -0.00002 -0.00002 1.71274 A15 1.38880 0.00001 0.00000 0.00079 0.00079 1.38959 A16 1.96899 0.00000 0.00000 -0.00007 -0.00007 1.96892 A17 1.93874 0.00001 0.00000 -0.00005 -0.00005 1.93869 A18 1.87902 0.00000 0.00000 -0.00002 -0.00002 1.87900 A19 1.92657 -0.00001 0.00000 0.00015 0.00015 1.92672 A20 1.90636 0.00001 0.00000 -0.00001 -0.00001 1.90635 A21 1.83866 0.00000 0.00000 0.00000 0.00000 1.83866 A22 1.96884 0.00001 0.00000 0.00004 0.00004 1.96888 A23 1.92708 -0.00001 0.00000 0.00002 0.00002 1.92710 A24 1.90611 0.00001 0.00000 0.00000 0.00000 1.90610 A25 1.93894 0.00001 0.00000 0.00003 0.00003 1.93898 A26 1.87873 -0.00002 0.00000 -0.00005 -0.00005 1.87868 A27 1.83861 0.00000 0.00000 -0.00005 -0.00005 1.83856 A28 2.09400 0.00001 0.00000 0.00031 0.00031 2.09431 A29 2.09676 -0.00002 0.00000 0.00006 0.00006 2.09682 A30 1.70199 0.00002 0.00000 0.00000 0.00000 1.70199 A31 2.16493 0.00001 0.00000 -0.00056 -0.00057 2.16436 A32 2.01628 0.00000 0.00000 0.00004 0.00004 2.01632 A33 1.66297 -0.00002 0.00000 -0.00087 -0.00087 1.66209 A34 1.49240 -0.00001 0.00000 0.00021 0.00021 1.49261 A35 1.71197 0.00001 0.00000 -0.00012 -0.00012 1.71184 A36 1.39094 0.00001 0.00000 -0.00062 -0.00062 1.39031 A37 1.69923 0.00000 0.00000 0.00037 0.00036 1.69959 A38 1.88167 0.00002 0.00000 0.00098 0.00098 1.88265 A39 1.78131 -0.00004 0.00000 -0.00215 -0.00215 1.77916 A40 1.90610 0.00002 0.00000 -0.00003 -0.00003 1.90607 A41 2.30055 -0.00001 0.00000 -0.00112 -0.00112 2.29942 A42 1.94694 -0.00001 0.00000 0.00030 0.00030 1.94724 A43 1.88336 0.00001 0.00000 -0.00093 -0.00094 1.88242 A44 1.77832 -0.00005 0.00000 -0.00075 -0.00075 1.77757 A45 2.29946 0.00001 0.00000 0.00041 0.00041 2.29987 A46 1.90619 0.00003 0.00000 0.00019 0.00019 1.90638 A47 1.94784 -0.00003 0.00000 0.00009 0.00009 1.94792 A48 1.89725 0.00000 0.00000 0.00016 0.00016 1.89741 A49 1.85879 -0.00001 0.00000 0.00002 0.00002 1.85881 A50 1.88615 0.00000 0.00000 -0.00004 -0.00004 1.88611 A51 1.89756 0.00001 0.00000 -0.00014 -0.00014 1.89742 A52 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 A53 1.88604 0.00000 0.00000 -0.00001 -0.00001 1.88603 A54 1.87001 -0.00003 0.00000 -0.00016 -0.00016 1.86985 A55 0.96259 -0.00001 0.00000 0.00007 0.00007 0.96265 A56 1.77680 -0.00001 0.00000 0.00004 0.00003 1.77683 A57 1.86979 -0.00001 0.00000 -0.00005 -0.00005 1.86974 D1 0.00172 -0.00001 0.00000 -0.00007 -0.00007 0.00165 D2 2.95259 -0.00001 0.00000 0.00018 0.00018 2.95277 D3 -2.95023 0.00000 0.00000 0.00001 0.00001 -2.95021 D4 0.00063 0.00000 0.00000 0.00027 0.00027 0.00090 D5 0.61828 0.00001 0.00000 -0.00033 -0.00033 0.61795 D6 -2.95073 0.00000 0.00000 0.00076 0.00076 -2.94997 D7 -1.13685 0.00002 0.00000 0.00063 0.00063 -1.13621 D8 -1.23691 0.00000 0.00000 -0.00044 -0.00044 -1.23735 D9 -2.71441 0.00001 0.00000 -0.00044 -0.00044 -2.71485 D10 -0.00023 -0.00001 0.00000 0.00065 0.00065 0.00042 D11 1.81365 0.00001 0.00000 0.00052 0.00052 1.81417 D12 1.71359 0.00000 0.00000 -0.00055 -0.00055 1.71304 D13 -0.61745 0.00000 0.00000 -0.00069 -0.00069 -0.61814 D14 2.95077 0.00000 0.00000 0.00056 0.00056 2.95133 D15 1.13659 -0.00002 0.00000 -0.00031 -0.00031 1.13628 D16 1.24128 -0.00002 0.00000 -0.00152 -0.00152 1.23976 D17 2.71633 0.00000 0.00000 -0.00093 -0.00093 2.71540 D18 0.00137 0.00000 0.00000 0.00032 0.00032 0.00169 D19 -1.81281 -0.00002 0.00000 -0.00056 -0.00056 -1.81337 D20 -1.70812 -0.00002 0.00000 -0.00177 -0.00177 -1.70989 D21 0.58309 0.00001 0.00000 0.00190 0.00190 0.58499 D22 2.75693 0.00001 0.00000 0.00200 0.00200 2.75893 D23 -1.52155 0.00001 0.00000 0.00196 0.00196 -1.51959 D24 -2.96627 0.00001 0.00000 0.00067 0.00067 -2.96560 D25 -0.79243 0.00000 0.00000 0.00078 0.00078 -0.79165 D26 1.21227 0.00000 0.00000 0.00074 0.00074 1.21301 D27 -1.19298 0.00001 0.00000 0.00045 0.00045 -1.19254 D28 0.98086 0.00001 0.00000 0.00055 0.00055 0.98141 D29 2.98556 0.00001 0.00000 0.00051 0.00051 2.98607 D30 -1.63509 0.00001 0.00000 0.00089 0.00090 -1.63419 D31 0.53875 0.00001 0.00000 0.00100 0.00100 0.53975 D32 2.54345 0.00001 0.00000 0.00096 0.00096 2.54441 D33 -1.00374 0.00000 0.00000 0.00235 0.00235 -1.00139 D34 1.00278 0.00001 0.00000 0.00172 0.00172 1.00451 D35 1.11301 0.00000 0.00000 0.00224 0.00224 1.11525 D36 3.11953 0.00001 0.00000 0.00161 0.00161 3.12114 D37 -3.13299 0.00000 0.00000 0.00215 0.00215 -3.13085 D38 -1.12647 0.00001 0.00000 0.00152 0.00152 -1.12495 D39 -2.43914 0.00000 0.00000 0.00014 0.00014 -2.43900 D40 -0.28082 0.00000 0.00000 -0.00064 -0.00064 -0.28147 D41 1.75992 0.00000 0.00000 -0.00047 -0.00047 1.75945 D42 0.00655 -0.00001 0.00000 -0.00218 -0.00218 0.00437 D43 2.18759 0.00000 0.00000 -0.00209 -0.00209 2.18550 D44 -2.08175 0.00000 0.00000 -0.00215 -0.00215 -2.08390 D45 -2.17393 -0.00001 0.00000 -0.00218 -0.00218 -2.17611 D46 0.00711 -0.00001 0.00000 -0.00209 -0.00209 0.00502 D47 2.02096 -0.00001 0.00000 -0.00215 -0.00215 2.01881 D48 2.09549 -0.00001 0.00000 -0.00226 -0.00226 2.09323 D49 -2.00665 0.00000 0.00000 -0.00217 -0.00217 -2.00882 D50 0.00719 0.00000 0.00000 -0.00222 -0.00222 0.00497 D51 -0.54981 -0.00002 0.00000 -0.00160 -0.00160 -0.55141 D52 1.64782 -0.00002 0.00000 -0.00162 -0.00162 1.64620 D53 -2.57950 -0.00002 0.00000 -0.00155 -0.00156 -2.58105 D54 -0.59278 -0.00002 0.00000 0.00151 0.00151 -0.59127 D55 2.95735 0.00000 0.00000 0.00047 0.00047 2.95782 D56 1.18446 0.00000 0.00000 0.00104 0.00104 1.18551 D57 1.62517 -0.00001 0.00000 0.00107 0.00107 1.62625 D58 -2.76735 -0.00001 0.00000 0.00143 0.00144 -2.76591 D59 0.78278 0.00000 0.00000 0.00039 0.00039 0.78318 D60 -0.99011 0.00000 0.00000 0.00097 0.00097 -0.98914 D61 -0.54940 0.00000 0.00000 0.00100 0.00100 -0.54840 D62 1.51126 -0.00001 0.00000 0.00150 0.00150 1.51276 D63 -1.22180 0.00000 0.00000 0.00046 0.00046 -1.22134 D64 -2.99469 0.00000 0.00000 0.00103 0.00104 -2.99365 D65 -2.55397 0.00000 0.00000 0.00106 0.00106 -2.55291 D66 0.99544 0.00001 0.00000 0.00182 0.00182 0.99726 D67 -1.01049 0.00000 0.00000 0.00231 0.00231 -1.00818 D68 -1.12026 0.00000 0.00000 0.00170 0.00169 -1.11857 D69 -3.12619 -0.00001 0.00000 0.00218 0.00218 -3.12401 D70 3.12512 0.00000 0.00000 0.00186 0.00186 3.12697 D71 1.11919 -0.00001 0.00000 0.00235 0.00235 1.12153 D72 0.39037 0.00000 0.00000 0.00090 0.00090 0.39127 D73 -0.44981 0.00001 0.00000 0.00411 0.00411 -0.44570 D74 0.00483 0.00000 0.00000 -0.00240 -0.00240 0.00243 D75 -1.80199 -0.00004 0.00000 -0.00222 -0.00222 -1.80421 D76 1.92461 -0.00004 0.00000 -0.00364 -0.00364 1.92097 D77 -1.91754 0.00003 0.00000 -0.00038 -0.00038 -1.91792 D78 2.55882 -0.00001 0.00000 -0.00020 -0.00020 2.55862 D79 0.00224 -0.00001 0.00000 -0.00162 -0.00162 0.00062 D80 1.80928 0.00003 0.00000 0.00119 0.00119 1.81046 D81 0.00245 -0.00002 0.00000 0.00137 0.00137 0.00382 D82 -2.55412 -0.00002 0.00000 -0.00005 -0.00005 -2.55418 D83 -1.89452 0.00001 0.00000 0.00130 0.00130 -1.89322 D84 0.09402 0.00002 0.00000 0.00137 0.00137 0.09539 D85 2.77704 0.00002 0.00000 -0.00035 -0.00035 2.77669 D86 -1.21692 -0.00003 0.00000 -0.00478 -0.00478 -1.22170 D87 2.52007 -0.00005 0.00000 -0.00309 -0.00309 2.51698 D88 1.89148 0.00000 0.00000 -0.00014 -0.00014 1.89134 D89 -0.09758 0.00000 0.00000 0.00120 0.00120 -0.09638 D90 -2.78011 -0.00001 0.00000 -0.00002 -0.00002 -2.78013 D91 1.89086 -0.00001 0.00000 -0.00068 -0.00068 1.89018 D92 -0.15089 -0.00001 0.00000 -0.00061 -0.00061 -0.15150 D93 -2.17370 -0.00001 0.00000 -0.00059 -0.00059 -2.17429 D94 0.15220 0.00000 0.00000 -0.00034 -0.00034 0.15186 D95 -1.88934 0.00001 0.00000 -0.00047 -0.00047 -1.88981 D96 2.17509 0.00000 0.00000 -0.00038 -0.00038 2.17471 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006061 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-8.002024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585468 0.675457 1.469749 2 6 0 -0.602688 -0.731993 1.436560 3 6 0 -1.004241 -1.352339 0.261120 4 6 0 -2.089643 -0.733892 -0.587333 5 6 0 -2.073974 0.808073 -0.547826 6 6 0 -0.972948 1.360101 0.325810 7 1 0 -0.113526 1.195748 2.297999 8 1 0 -0.144824 -1.302127 2.239510 9 1 0 -0.863763 -2.424991 0.133890 10 1 0 -2.031464 -1.093188 -1.631480 11 1 0 -2.013167 1.219527 -1.572300 12 1 0 -0.805513 2.433506 0.247813 13 1 0 -3.041594 1.173314 -0.141239 14 1 0 -3.066509 -1.099838 -0.204372 15 6 0 0.611888 -0.686570 -0.974754 16 6 0 0.627595 0.712395 -0.944289 17 6 0 2.405660 -0.034634 0.317380 18 8 0 1.735439 -1.178953 -0.276501 19 1 0 0.274936 -1.381429 -1.720164 20 1 0 0.304077 1.446683 -1.656925 21 1 0 2.243891 -0.056058 1.403034 22 8 0 1.761764 1.148958 -0.226673 23 1 0 3.449758 -0.039179 -0.019682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 C 2.397522 1.388428 0.000000 4 C 2.912111 2.511410 1.510114 0.000000 5 C 2.510746 2.911060 2.542852 1.542550 0.000000 6 C 1.388336 2.397440 2.713392 2.542763 1.510043 7 H 1.086016 2.167382 3.381568 3.994207 3.477408 8 H 2.167380 1.086012 2.157580 3.477967 3.992969 9 H 3.387439 2.152058 1.089268 2.209697 3.518814 10 H 3.851835 3.403635 2.168935 1.105768 2.188814 11 H 3.404174 3.853715 3.315698 2.189030 1.105685 12 H 2.152275 3.387424 3.791080 3.518361 2.209992 13 H 2.979211 3.473889 3.269804 2.177761 1.111307 14 H 3.479930 2.983015 2.129175 1.111235 2.177891 15 C 3.043744 2.700313 2.140679 2.729580 3.103237 16 C 2.701938 3.044387 2.894654 3.098797 2.732181 17 C 3.283144 3.284666 3.656083 4.638450 4.639596 18 O 3.445989 2.932778 2.797311 3.863412 4.305057 19 H 3.891866 3.340194 2.358522 2.700712 3.418431 20 H 3.340984 3.890822 3.636635 3.410107 2.700565 21 H 2.923155 2.925922 3.678950 4.816693 4.816277 22 O 2.934544 3.448905 3.761012 4.302154 3.864223 23 H 4.360294 4.361530 4.652026 5.611579 5.613233 6 7 8 9 10 6 C 0.000000 7 H 2.157580 0.000000 8 H 3.381642 2.498756 0.000000 9 H 3.791527 4.284388 2.492255 0.000000 10 H 3.312109 4.935435 4.311338 2.500751 0.000000 11 H 2.169018 4.311429 4.937544 4.185060 2.313544 12 H 1.089181 2.492821 4.284661 4.860181 4.179984 13 H 2.128924 3.811032 4.493000 4.215026 2.894514 14 H 3.273437 4.500187 3.814410 2.592787 1.762952 15 C 2.896901 3.844510 3.359020 2.535497 2.753895 16 C 2.143459 3.360852 3.845973 3.637280 3.286785 17 C 3.655182 3.432636 3.436000 4.054208 4.960510 18 O 3.760976 3.960547 3.143386 2.911508 4.004108 19 H 3.641320 4.789403 3.982651 2.413125 2.326033 20 H 2.359984 3.984819 4.789538 4.422751 3.450557 21 H 3.676136 2.815208 2.821052 4.108537 5.344396 22 O 2.797940 3.145293 3.965470 4.449327 4.624854 23 H 4.651632 4.426475 4.429448 4.931749 5.809700 11 12 13 14 15 11 H 0.000000 12 H 2.498997 0.000000 13 H 1.762877 2.596055 0.000000 14 H 2.891403 4.219134 2.274165 0.000000 15 C 3.298664 3.638484 4.183521 3.780858 0.000000 16 C 2.761377 2.537150 3.784215 4.180678 1.399385 17 C 4.966875 4.050702 5.598397 5.599243 2.304831 18 O 4.635068 4.447606 5.326490 4.803141 1.411511 19 H 3.467312 4.426514 4.474269 3.679969 1.073314 20 H 2.329889 2.415167 3.683144 4.467161 2.260724 21 H 5.348109 4.102600 5.642028 5.645668 2.952093 22 O 4.008216 2.909657 4.804179 5.326331 2.291507 23 H 5.817088 4.928798 6.604738 6.604608 3.063459 16 17 18 19 20 16 C 0.000000 17 C 2.304643 0.000000 18 O 2.291388 1.453051 0.000000 19 H 2.260630 3.241208 2.063547 0.000000 20 H 1.073170 3.241733 3.293681 2.828969 0.000000 21 H 2.951755 1.097849 2.083328 3.922723 3.922302 22 O 1.411347 1.453096 2.328594 3.293028 2.063761 23 H 3.063391 1.097165 2.074592 3.843536 3.844952 21 22 23 21 H 0.000000 22 O 2.083376 0.000000 23 H 1.865080 2.074570 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599574 0.703627 1.452810 2 6 0 -0.600352 -0.704319 1.452553 3 6 0 -0.990296 -1.356638 0.290591 4 6 0 -2.079620 -0.770925 -0.575873 5 6 0 -2.081974 0.771620 -0.572458 6 6 0 -0.990691 1.356753 0.291806 7 1 0 -0.136790 1.248627 2.270268 8 1 0 -0.138911 -1.250128 2.270225 9 1 0 -0.836918 -2.430260 0.189021 10 1 0 -2.013381 -1.153845 -1.611105 11 1 0 -2.022117 1.159678 -1.606077 12 1 0 -0.835421 2.429921 0.189255 13 1 0 -3.055274 1.134949 -0.177894 14 1 0 -3.053600 -1.139194 -0.187824 15 6 0 0.622609 -0.701137 -0.954944 16 6 0 0.621983 0.698245 -0.957219 17 6 0 2.403867 0.001749 0.327757 18 8 0 1.749178 -1.163898 -0.241460 19 1 0 0.296520 -1.417131 -1.685027 20 1 0 0.292638 1.411835 -1.687982 21 1 0 2.238304 0.003840 1.413048 22 8 0 1.748328 1.164691 -0.246109 23 1 0 3.449198 0.001512 -0.005491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531819 1.0816505 0.9944996 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 382.1517886999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000831 -0.000022 -0.000270 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615316829465E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028422 0.000070033 -0.000075526 2 6 -0.000013526 -0.000034538 -0.000062349 3 6 -0.000025135 -0.000016171 0.000094438 4 6 -0.000017985 0.000010434 -0.000022097 5 6 0.000004432 0.000010953 0.000003804 6 6 0.000001115 -0.000041623 0.000064691 7 1 -0.000005903 0.000001798 0.000000249 8 1 -0.000010102 -0.000003197 0.000001908 9 1 0.000012205 -0.000001079 -0.000005202 10 1 -0.000034717 -0.000023655 0.000019193 11 1 0.000002684 -0.000001373 -0.000000222 12 1 -0.000012429 -0.000000915 0.000010564 13 1 0.000002809 0.000000055 0.000001631 14 1 -0.000004302 0.000016467 0.000008083 15 6 0.000036465 0.000086327 -0.000013844 16 6 -0.000001993 -0.000084763 0.000022126 17 6 0.000005329 -0.000003125 -0.000007265 18 8 0.000038333 0.000000837 -0.000027852 19 1 0.000021654 0.000017343 0.000001301 20 1 0.000030871 0.000002696 -0.000001926 21 1 -0.000005068 -0.000000976 -0.000002147 22 8 0.000001436 -0.000006666 -0.000015566 23 1 0.000002249 0.000001137 0.000006008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094438 RMS 0.000028912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091723 RMS 0.000012768 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06563 0.00011 0.00275 0.00411 0.00525 Eigenvalues --- 0.00869 0.00930 0.00990 0.01192 0.01422 Eigenvalues --- 0.01482 0.01691 0.01782 0.01966 0.02145 Eigenvalues --- 0.02400 0.02497 0.02569 0.02743 0.02836 Eigenvalues --- 0.03459 0.04236 0.04934 0.05044 0.05193 Eigenvalues --- 0.05242 0.05665 0.05761 0.06539 0.06756 Eigenvalues --- 0.07114 0.07543 0.08541 0.08928 0.09879 Eigenvalues --- 0.10202 0.10409 0.10690 0.12519 0.19325 Eigenvalues --- 0.21223 0.22089 0.22827 0.23582 0.23945 Eigenvalues --- 0.24812 0.25115 0.25161 0.26291 0.26603 Eigenvalues --- 0.26868 0.27602 0.28120 0.29759 0.30617 Eigenvalues --- 0.32094 0.32485 0.35440 0.35965 0.42125 Eigenvalues --- 0.54000 0.54638 0.61117 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 0.53915 0.43157 0.22883 0.21198 -0.19665 D90 D80 D85 R18 D86 1 -0.18903 -0.16727 0.14769 0.14561 0.13140 RFO step: Lambda0=5.698594567D-08 Lambda=-5.41934102D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01600975 RMS(Int)= 0.00017782 Iteration 2 RMS(Cart)= 0.00019805 RMS(Int)= 0.00006471 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00003 0.00000 -0.00028 -0.00018 2.66045 R2 2.62357 -0.00009 0.00000 -0.00270 -0.00264 2.62094 R3 2.05227 0.00000 0.00000 0.00053 0.00053 2.05280 R4 2.62375 -0.00006 0.00000 0.00144 0.00147 2.62521 R5 2.05227 0.00000 0.00000 -0.00035 -0.00035 2.05191 R6 2.85370 0.00001 0.00000 0.00185 0.00177 2.85547 R7 2.05842 0.00000 0.00000 0.00064 0.00064 2.05906 R8 4.04530 0.00004 0.00000 -0.03130 -0.03138 4.01391 R9 4.45696 0.00002 0.00000 -0.00911 -0.00915 4.44781 R10 2.91500 -0.00001 0.00000 0.00000 -0.00008 2.91492 R11 2.08960 -0.00001 0.00000 -0.00054 -0.00045 2.08914 R12 2.09993 0.00000 0.00000 0.00021 0.00021 2.10014 R13 2.85357 -0.00001 0.00000 -0.00083 -0.00084 2.85273 R14 2.08944 0.00000 0.00000 0.00033 0.00033 2.08977 R15 2.10007 0.00000 0.00000 -0.00012 -0.00012 2.09995 R16 2.05825 0.00000 0.00000 -0.00052 -0.00052 2.05773 R17 4.05055 0.00004 0.00000 0.03396 0.03392 4.08447 R18 4.45972 0.00001 0.00000 0.00089 0.00092 4.46064 R19 4.39556 0.00003 0.00000 0.02145 0.02151 4.41708 R20 2.64445 -0.00006 0.00000 -0.00046 -0.00046 2.64399 R21 2.66737 0.00002 0.00000 0.00352 0.00352 2.67089 R22 2.02827 -0.00001 0.00000 0.00091 0.00094 2.02921 R23 2.02800 -0.00001 0.00000 -0.00085 -0.00079 2.02720 R24 2.66706 0.00000 0.00000 -0.00292 -0.00292 2.66414 R25 2.74587 -0.00002 0.00000 -0.00170 -0.00170 2.74417 R26 2.07463 0.00000 0.00000 0.00006 0.00006 2.07469 R27 2.74595 -0.00001 0.00000 0.00135 0.00134 2.74729 R28 2.07334 0.00000 0.00000 -0.00008 -0.00008 2.07326 A1 2.06023 0.00001 0.00000 0.00148 0.00142 2.06165 A2 2.09695 0.00000 0.00000 -0.00099 -0.00096 2.09599 A3 2.10997 -0.00001 0.00000 -0.00027 -0.00025 2.10972 A4 2.06024 0.00000 0.00000 -0.00088 -0.00098 2.05926 A5 2.09695 0.00000 0.00000 0.00075 0.00079 2.09774 A6 2.10984 0.00000 0.00000 0.00024 0.00029 2.11012 A7 2.09503 -0.00001 0.00000 -0.00604 -0.00608 2.08895 A8 2.09621 0.00001 0.00000 -0.00071 -0.00073 2.09548 A9 1.70264 0.00000 0.00000 0.00799 0.00806 1.71070 A10 2.16499 0.00000 0.00000 0.01147 0.01143 2.17642 A11 2.01569 0.00000 0.00000 0.00080 0.00076 2.01644 A12 1.66182 0.00000 0.00000 0.00996 0.00991 1.67173 A13 1.49362 0.00000 0.00000 0.00090 0.00085 1.49447 A14 1.71274 0.00000 0.00000 -0.00367 -0.00368 1.70906 A15 1.38959 0.00000 0.00000 0.00229 0.00236 1.39195 A16 1.96892 -0.00001 0.00000 -0.00090 -0.00109 1.96783 A17 1.93869 -0.00001 0.00000 0.00083 0.00083 1.93951 A18 1.87900 0.00000 0.00000 -0.00118 -0.00112 1.87788 A19 1.92672 0.00001 0.00000 0.00177 0.00188 1.92860 A20 1.90635 0.00000 0.00000 -0.00090 -0.00084 1.90551 A21 1.83866 0.00000 0.00000 0.00034 0.00032 1.83898 A22 1.96888 0.00000 0.00000 0.00102 0.00080 1.96969 A23 1.92710 0.00000 0.00000 -0.00012 -0.00005 1.92705 A24 1.90610 0.00000 0.00000 -0.00034 -0.00028 1.90583 A25 1.93898 0.00000 0.00000 -0.00119 -0.00115 1.93783 A26 1.87868 0.00000 0.00000 0.00093 0.00102 1.87970 A27 1.83856 0.00000 0.00000 -0.00036 -0.00040 1.83816 A28 2.09431 0.00000 0.00000 0.00513 0.00505 2.09936 A29 2.09682 0.00000 0.00000 0.00149 0.00149 2.09831 A30 1.70199 0.00000 0.00000 -0.01136 -0.01128 1.69071 A31 2.16436 0.00000 0.00000 -0.01376 -0.01383 2.15054 A32 2.01632 -0.00001 0.00000 -0.00102 -0.00104 2.01529 A33 1.66209 0.00001 0.00000 -0.00587 -0.00594 1.65615 A34 1.49261 0.00001 0.00000 0.00195 0.00200 1.49461 A35 1.71184 0.00000 0.00000 0.00390 0.00390 1.71574 A36 1.39031 0.00000 0.00000 -0.00202 -0.00199 1.38832 A37 1.69959 0.00000 0.00000 -0.01330 -0.01341 1.68617 A38 1.88265 0.00000 0.00000 0.00638 0.00626 1.88890 A39 1.77916 0.00002 0.00000 0.00160 0.00173 1.78089 A40 1.90607 0.00000 0.00000 -0.00178 -0.00186 1.90421 A41 2.29942 0.00000 0.00000 -0.00594 -0.00596 2.29346 A42 1.94724 -0.00001 0.00000 -0.00260 -0.00268 1.94456 A43 1.88242 0.00000 0.00000 -0.00631 -0.00648 1.87594 A44 1.77757 0.00002 0.00000 0.00987 0.01000 1.78757 A45 2.29987 0.00001 0.00000 0.00539 0.00540 2.30527 A46 1.90638 0.00000 0.00000 0.00161 0.00158 1.90796 A47 1.94792 -0.00002 0.00000 0.00121 0.00111 1.94903 A48 1.89741 0.00000 0.00000 0.00174 0.00173 1.89914 A49 1.85881 -0.00002 0.00000 -0.00026 -0.00028 1.85854 A50 1.88611 0.00001 0.00000 -0.00001 0.00001 1.88612 A51 1.89742 0.00000 0.00000 -0.00192 -0.00193 1.89549 A52 2.03079 0.00000 0.00000 0.00002 0.00002 2.03081 A53 1.88603 0.00000 0.00000 0.00041 0.00043 1.88646 A54 1.86985 0.00000 0.00000 -0.00054 -0.00056 1.86930 A55 0.96265 -0.00001 0.00000 -0.00077 -0.00079 0.96186 A56 1.77683 0.00001 0.00000 0.00847 0.00811 1.78494 A57 1.86974 0.00001 0.00000 0.00040 0.00036 1.87011 D1 0.00165 0.00000 0.00000 0.00012 0.00011 0.00176 D2 2.95277 0.00000 0.00000 0.00076 0.00073 2.95350 D3 -2.95021 0.00000 0.00000 -0.00114 -0.00113 -2.95134 D4 0.00090 0.00000 0.00000 -0.00050 -0.00050 0.00040 D5 0.61795 0.00001 0.00000 -0.00938 -0.00944 0.60852 D6 -2.94997 0.00000 0.00000 0.00536 0.00537 -2.94460 D7 -1.13621 0.00000 0.00000 0.00325 0.00330 -1.13291 D8 -1.23735 0.00000 0.00000 -0.00569 -0.00564 -1.24298 D9 -2.71485 0.00001 0.00000 -0.00820 -0.00827 -2.72311 D10 0.00042 0.00000 0.00000 0.00654 0.00653 0.00695 D11 1.81417 0.00000 0.00000 0.00444 0.00447 1.81864 D12 1.71304 0.00000 0.00000 -0.00451 -0.00447 1.70857 D13 -0.61814 0.00000 0.00000 -0.00999 -0.00992 -0.62806 D14 2.95133 0.00000 0.00000 0.00568 0.00567 2.95700 D15 1.13628 0.00000 0.00000 0.00520 0.00518 1.14145 D16 1.23976 -0.00001 0.00000 -0.00477 -0.00489 1.23487 D17 2.71540 0.00000 0.00000 -0.01069 -0.01061 2.70479 D18 0.00169 0.00000 0.00000 0.00497 0.00499 0.00667 D19 -1.81337 0.00000 0.00000 0.00450 0.00449 -1.80888 D20 -1.70989 -0.00001 0.00000 -0.00548 -0.00558 -1.71547 D21 0.58499 0.00000 0.00000 0.03037 0.03033 0.61532 D22 2.75893 0.00000 0.00000 0.03267 0.03263 2.79157 D23 -1.51959 0.00000 0.00000 0.03285 0.03281 -1.48678 D24 -2.96560 0.00000 0.00000 0.01513 0.01516 -2.95044 D25 -0.79165 0.00001 0.00000 0.01744 0.01746 -0.77419 D26 1.21301 0.00001 0.00000 0.01761 0.01764 1.23065 D27 -1.19254 0.00000 0.00000 0.01620 0.01619 -1.17635 D28 0.98141 0.00001 0.00000 0.01850 0.01849 0.99990 D29 2.98607 0.00001 0.00000 0.01868 0.01867 3.00474 D30 -1.63419 0.00001 0.00000 0.01802 0.01810 -1.61609 D31 0.53975 0.00001 0.00000 0.02032 0.02040 0.56015 D32 2.54441 0.00001 0.00000 0.02050 0.02058 2.56500 D33 -1.00139 0.00001 0.00000 0.01973 0.01976 -0.98164 D34 1.00451 0.00002 0.00000 0.02091 0.02088 1.02538 D35 1.11525 0.00000 0.00000 0.01713 0.01724 1.13249 D36 3.12114 0.00001 0.00000 0.01831 0.01836 3.13950 D37 -3.13085 0.00000 0.00000 0.01936 0.01940 -3.11144 D38 -1.12495 0.00001 0.00000 0.02054 0.02052 -1.10443 D39 -2.43900 0.00000 0.00000 -0.00555 -0.00544 -2.44444 D40 -0.28147 0.00000 0.00000 -0.00838 -0.00835 -0.28981 D41 1.75945 0.00000 0.00000 -0.00819 -0.00820 1.75126 D42 0.00437 0.00000 0.00000 -0.03811 -0.03809 -0.03372 D43 2.18550 0.00000 0.00000 -0.03901 -0.03904 2.14646 D44 -2.08390 0.00000 0.00000 -0.03971 -0.03970 -2.12360 D45 -2.17611 0.00000 0.00000 -0.03990 -0.03982 -2.21593 D46 0.00502 0.00000 0.00000 -0.04080 -0.04076 -0.03574 D47 2.01881 0.00000 0.00000 -0.04150 -0.04143 1.97738 D48 2.09323 0.00000 0.00000 -0.04079 -0.04077 2.05246 D49 -2.00882 0.00000 0.00000 -0.04168 -0.04172 -2.05054 D50 0.00497 0.00000 0.00000 -0.04238 -0.04238 -0.03741 D51 -0.55141 -0.00001 0.00000 -0.01559 -0.01550 -0.56691 D52 1.64620 -0.00001 0.00000 -0.01482 -0.01490 1.63129 D53 -2.58105 -0.00001 0.00000 -0.01480 -0.01477 -2.59582 D54 -0.59127 0.00000 0.00000 0.03000 0.03002 -0.56124 D55 2.95782 0.00001 0.00000 0.01541 0.01539 2.97321 D56 1.18551 0.00000 0.00000 0.01419 0.01420 1.19970 D57 1.62625 0.00000 0.00000 0.01648 0.01640 1.64265 D58 -2.76591 0.00000 0.00000 0.03031 0.03037 -2.73555 D59 0.78318 0.00001 0.00000 0.01572 0.01573 0.79890 D60 -0.98914 0.00000 0.00000 0.01450 0.01454 -0.97460 D61 -0.54840 0.00000 0.00000 0.01679 0.01675 -0.53165 D62 1.51276 0.00000 0.00000 0.03084 0.03086 1.54363 D63 -1.22134 0.00001 0.00000 0.01624 0.01623 -1.20511 D64 -2.99365 0.00000 0.00000 0.01502 0.01504 -2.97861 D65 -2.55291 0.00000 0.00000 0.01732 0.01724 -2.53567 D66 0.99726 0.00000 0.00000 0.02067 0.02061 1.01787 D67 -1.00818 -0.00001 0.00000 0.01682 0.01683 -0.99135 D68 -1.11857 0.00000 0.00000 0.01877 0.01867 -1.09989 D69 -3.12401 -0.00001 0.00000 0.01491 0.01489 -3.10911 D70 3.12697 0.00000 0.00000 0.02034 0.02029 -3.13592 D71 1.12153 -0.00001 0.00000 0.01648 0.01651 1.13804 D72 0.39127 0.00001 0.00000 0.01165 0.01161 0.40288 D73 -0.44570 0.00001 0.00000 0.03930 0.03930 -0.40640 D74 0.00243 0.00000 0.00000 -0.02379 -0.02377 -0.02135 D75 -1.80421 0.00000 0.00000 0.00237 0.00247 -1.80175 D76 1.92097 0.00002 0.00000 -0.01468 -0.01463 1.90634 D77 -1.91792 -0.00003 0.00000 -0.02792 -0.02796 -1.94588 D78 2.55862 -0.00002 0.00000 -0.00177 -0.00172 2.55690 D79 0.00062 0.00000 0.00000 -0.01881 -0.01882 -0.01819 D80 1.81046 -0.00002 0.00000 -0.00621 -0.00635 1.80411 D81 0.00382 -0.00001 0.00000 0.01994 0.01989 0.02371 D82 -2.55418 0.00000 0.00000 0.00290 0.00279 -2.55139 D83 -1.89322 0.00000 0.00000 0.00969 0.00978 -1.88344 D84 0.09539 0.00001 0.00000 0.01696 0.01693 0.11233 D85 2.77669 0.00000 0.00000 -0.00135 -0.00132 2.77538 D86 -1.22170 0.00000 0.00000 -0.03464 -0.03467 -1.25636 D87 2.51698 0.00001 0.00000 -0.01272 -0.01286 2.50412 D88 1.89134 0.00001 0.00000 0.01114 0.01106 1.90241 D89 -0.09638 0.00000 0.00000 0.01295 0.01299 -0.08339 D90 -2.78013 0.00000 0.00000 -0.00190 -0.00190 -2.78203 D91 1.89018 -0.00001 0.00000 -0.01022 -0.01022 1.87996 D92 -0.15150 0.00000 0.00000 -0.00871 -0.00868 -0.16018 D93 -2.17429 0.00000 0.00000 -0.00905 -0.00904 -2.18333 D94 0.15186 0.00000 0.00000 -0.00238 -0.00241 0.14945 D95 -1.88981 0.00001 0.00000 -0.00330 -0.00331 -1.89311 D96 2.17471 0.00000 0.00000 -0.00232 -0.00233 2.17238 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.065069 0.001800 NO RMS Displacement 0.016028 0.001200 NO Predicted change in Energy=-2.810333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597099 0.684509 1.470591 2 6 0 -0.596068 -0.722891 1.435025 3 6 0 -0.988896 -1.345527 0.256934 4 6 0 -2.091614 -0.738251 -0.578825 5 6 0 -2.075652 0.804028 -0.557654 6 6 0 -0.991779 1.367042 0.329549 7 1 0 -0.133241 1.208673 2.301329 8 1 0 -0.132410 -1.289055 2.237206 9 1 0 -0.839218 -2.417294 0.129834 10 1 0 -2.055030 -1.111581 -1.618766 11 1 0 -1.994054 1.203044 -1.585783 12 1 0 -0.833867 2.441600 0.251422 13 1 0 -3.051251 1.174310 -0.175602 14 1 0 -3.060186 -1.098960 -0.170350 15 6 0 0.606515 -0.678814 -0.976693 16 6 0 0.636732 0.719390 -0.935433 17 6 0 2.411011 -0.054524 0.314673 18 8 0 1.736854 -1.186174 -0.296581 19 1 0 0.266309 -1.359786 -1.734060 20 1 0 0.313938 1.466425 -1.634386 21 1 0 2.249877 -0.090491 1.400067 22 8 0 1.769987 1.140182 -0.210031 23 1 0 3.454829 -0.057284 -0.023138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407850 0.000000 3 C 2.397398 1.389204 0.000000 4 C 2.908252 2.508483 1.511049 0.000000 5 C 2.512804 2.914004 2.542673 1.542507 0.000000 6 C 1.386940 2.397182 2.713543 2.543037 1.509600 7 H 1.086294 2.166940 3.381661 3.990116 3.480011 8 H 2.167623 1.085824 2.158294 3.474464 3.996051 9 H 3.387837 2.152591 1.089606 2.211308 3.518285 10 H 3.859486 3.406654 2.170167 1.105528 2.189965 11 H 3.400263 3.845630 3.301692 2.189088 1.105858 12 H 2.151697 3.386955 3.790303 3.518905 2.208682 13 H 2.995450 3.495914 3.284810 2.177471 1.111245 14 H 3.455467 2.964883 2.129228 1.111347 2.177309 15 C 3.049023 2.695280 2.124071 2.727954 3.093289 16 C 2.704165 3.036287 2.885878 3.113802 2.739874 17 C 3.306213 3.277869 3.637223 4.641062 4.650614 18 O 3.474146 2.942043 2.785944 3.864902 4.308627 19 H 3.898001 3.345509 2.353679 2.698273 3.398648 20 H 3.329004 3.878466 3.630640 3.429502 2.703380 21 H 2.951419 2.915571 3.656709 4.814993 4.831463 22 O 2.938576 3.431540 3.742759 4.310045 3.875924 23 H 4.381736 4.356494 4.635159 5.615652 5.622614 6 7 8 9 10 6 C 0.000000 7 H 2.156405 0.000000 8 H 3.381201 2.498550 0.000000 9 H 3.792672 4.285024 2.492693 0.000000 10 H 3.327162 4.944087 4.312364 2.498137 0.000000 11 H 2.167936 4.309559 4.928643 4.169393 2.315663 12 H 1.088905 2.492610 4.284059 4.860418 4.196896 13 H 2.129260 3.827682 4.517681 4.229185 2.881055 14 H 3.257203 4.472289 3.795304 2.600156 1.763067 15 C 2.906259 3.854254 3.353737 2.517312 2.771889 16 C 2.161407 3.362868 3.832893 3.626570 3.326407 17 C 3.687825 3.466365 3.418946 4.022541 4.980068 18 O 3.788983 3.997710 3.150367 2.886804 4.016482 19 H 3.643743 4.800103 3.991858 2.411351 2.337416 20 H 2.360470 3.969415 4.772957 4.418768 3.501195 21 H 3.711974 2.859957 2.795112 4.070628 5.356137 22 O 2.823113 3.151809 3.938182 4.424828 4.656794 23 H 4.682459 4.458704 4.415280 4.902233 5.832334 11 12 13 14 15 11 H 0.000000 12 H 2.501075 0.000000 13 H 1.762697 2.589433 0.000000 14 H 2.905049 4.203564 2.273294 0.000000 15 C 3.267314 3.649651 4.177927 3.777751 0.000000 16 C 2.752801 2.556813 3.792824 4.190340 1.399139 17 C 4.959618 4.094371 5.620206 5.591072 2.305118 18 O 4.614118 4.479918 5.339707 4.799493 1.413376 19 H 3.420428 4.427535 4.456080 3.684941 1.073810 20 H 2.323480 2.413441 3.679386 4.484340 2.262788 21 H 5.347849 4.152150 5.673131 5.628498 2.948856 22 O 4.008074 2.947318 4.821482 5.324087 2.291328 23 H 5.806946 4.971190 6.623380 6.599408 3.067321 16 17 18 19 20 16 C 0.000000 17 C 2.304294 0.000000 18 O 2.291195 1.452154 0.000000 19 H 2.257874 3.240488 2.063732 0.000000 20 H 1.072750 3.241887 3.294039 2.828369 0.000000 21 H 2.951729 1.097879 2.083825 3.920256 3.921703 22 O 1.409801 1.453805 2.328201 3.291437 2.062838 23 H 3.062218 1.097124 2.073789 3.845832 3.844868 21 22 23 21 H 0.000000 22 O 2.082611 0.000000 23 H 1.865080 2.075464 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618807 0.739848 1.437069 2 6 0 -0.590132 -0.667420 1.465623 3 6 0 -0.965132 -1.350578 0.315598 4 6 0 -2.075515 -0.803772 -0.551189 5 6 0 -2.089765 0.737891 -0.600198 6 6 0 -1.021314 1.361905 0.264621 7 1 0 -0.169219 1.310268 2.244861 8 1 0 -0.119324 -1.187291 2.294532 9 1 0 -0.793958 -2.423853 0.238006 10 1 0 -2.026713 -1.223183 -1.572904 11 1 0 -2.011092 1.091301 -1.645107 12 1 0 -0.884041 2.434706 0.138259 13 1 0 -3.074210 1.105844 -0.239165 14 1 0 -3.038789 -1.164572 -0.130451 15 6 0 0.622798 -0.709289 -0.940946 16 6 0 0.625518 0.689670 -0.963274 17 6 0 2.408611 0.008503 0.327602 18 8 0 1.759585 -1.162829 -0.234087 19 1 0 0.299551 -1.430552 -1.667829 20 1 0 0.291524 1.397657 -1.696755 21 1 0 2.243059 0.018729 1.412879 22 8 0 1.746885 1.165257 -0.253420 23 1 0 3.453877 0.010975 -0.005707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9550325 1.0789110 0.9917928 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 382.0264179110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010300 0.000436 -0.003579 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613045554422E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 0.000028341 0.000099989 0.000294719 2 6 0.000053450 -0.000277204 0.000141195 3 6 -0.000348766 -0.000071404 0.000145808 4 6 0.000355151 -0.000085542 0.000028031 5 6 0.000041699 -0.000001352 -0.000059093 6 6 0.000078705 0.000108461 -0.000127702 7 1 0.000023458 -0.000005410 -0.000009712 8 1 0.000048601 0.000017389 -0.000018414 9 1 -0.000044594 0.000030468 -0.000013196 10 1 0.000044624 0.000120510 0.000001935 11 1 -0.000031588 0.000004167 -0.000009147 12 1 0.000033152 0.000003836 0.000026799 13 1 0.000005233 0.000009552 0.000025302 14 1 0.000038694 -0.000061790 -0.000018632 15 6 0.000305284 -0.000050995 -0.000336935 16 6 -0.000083831 0.000149537 -0.000292788 17 6 -0.000059382 0.000021723 0.000097228 18 8 -0.000397659 -0.000011898 0.000132136 19 1 0.000034037 -0.000069256 -0.000025470 20 1 -0.000010802 -0.000035903 0.000012189 21 1 0.000008042 -0.000007417 0.000016238 22 8 -0.000115943 0.000112903 0.000004734 23 1 -0.000005904 -0.000000363 -0.000015227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397659 RMS 0.000126279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297387 RMS 0.000066946 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06605 0.00082 0.00251 0.00415 0.00525 Eigenvalues --- 0.00868 0.00932 0.00981 0.01192 0.01419 Eigenvalues --- 0.01478 0.01699 0.01785 0.01980 0.02147 Eigenvalues --- 0.02400 0.02498 0.02584 0.02745 0.02846 Eigenvalues --- 0.03461 0.04244 0.04934 0.05059 0.05200 Eigenvalues --- 0.05245 0.05665 0.05766 0.06539 0.06750 Eigenvalues --- 0.07115 0.07542 0.08541 0.08928 0.09874 Eigenvalues --- 0.10203 0.10409 0.10689 0.12512 0.19321 Eigenvalues --- 0.21207 0.22086 0.22830 0.23578 0.23944 Eigenvalues --- 0.24810 0.25115 0.25161 0.26291 0.26603 Eigenvalues --- 0.26866 0.27602 0.28119 0.29754 0.30616 Eigenvalues --- 0.32093 0.32482 0.35439 0.35948 0.42123 Eigenvalues --- 0.53994 0.54640 0.61110 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 -0.53667 -0.43392 -0.22848 -0.21218 0.19721 D90 D80 D85 R18 D86 1 0.18755 0.16742 -0.14952 -0.14520 -0.13246 RFO step: Lambda0=1.748909845D-08 Lambda=-4.45519652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01381248 RMS(Int)= 0.00012994 Iteration 2 RMS(Cart)= 0.00014337 RMS(Int)= 0.00004822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66045 0.00022 0.00000 0.00009 0.00016 2.66061 R2 2.62094 0.00030 0.00000 0.00234 0.00239 2.62333 R3 2.05280 0.00000 0.00000 -0.00048 -0.00048 2.05232 R4 2.62521 0.00013 0.00000 -0.00137 -0.00135 2.62386 R5 2.05191 0.00000 0.00000 0.00031 0.00031 2.05222 R6 2.85547 -0.00016 0.00000 -0.00154 -0.00160 2.85387 R7 2.05906 -0.00003 0.00000 -0.00060 -0.00060 2.05846 R8 4.01391 0.00006 0.00000 0.02921 0.02915 4.04306 R9 4.44781 0.00010 0.00000 0.00877 0.00874 4.45655 R10 2.91492 0.00006 0.00000 0.00017 0.00010 2.91502 R11 2.08914 -0.00002 0.00000 0.00024 0.00031 2.08945 R12 2.10014 -0.00002 0.00000 -0.00015 -0.00015 2.09999 R13 2.85273 -0.00002 0.00000 0.00080 0.00079 2.85352 R14 2.08977 0.00001 0.00000 -0.00028 -0.00028 2.08949 R15 2.09995 0.00001 0.00000 0.00009 0.00009 2.10004 R16 2.05773 0.00001 0.00000 0.00050 0.00050 2.05823 R17 4.08447 -0.00012 0.00000 -0.03144 -0.03146 4.05300 R18 4.46064 0.00005 0.00000 -0.00074 -0.00072 4.45992 R19 4.41708 -0.00010 0.00000 -0.01722 -0.01717 4.39990 R20 2.64399 0.00009 0.00000 0.00042 0.00042 2.64441 R21 2.67089 -0.00026 0.00000 -0.00324 -0.00323 2.66766 R22 2.02921 -0.00005 0.00000 -0.00093 -0.00090 2.02831 R23 2.02720 -0.00006 0.00000 0.00069 0.00074 2.02794 R24 2.66414 -0.00010 0.00000 0.00269 0.00269 2.66683 R25 2.74417 0.00009 0.00000 0.00155 0.00155 2.74572 R26 2.07469 0.00002 0.00000 -0.00005 -0.00005 2.07464 R27 2.74729 0.00006 0.00000 -0.00120 -0.00120 2.74609 R28 2.07326 0.00000 0.00000 0.00007 0.00007 2.07333 A1 2.06165 -0.00005 0.00000 -0.00121 -0.00125 2.06041 A2 2.09599 0.00002 0.00000 0.00083 0.00085 2.09683 A3 2.10972 0.00002 0.00000 0.00017 0.00018 2.10991 A4 2.05926 -0.00004 0.00000 0.00094 0.00088 2.06014 A5 2.09774 0.00001 0.00000 -0.00075 -0.00072 2.09702 A6 2.11012 0.00003 0.00000 -0.00026 -0.00023 2.10990 A7 2.08895 0.00005 0.00000 0.00529 0.00525 2.09420 A8 2.09548 -0.00004 0.00000 0.00080 0.00078 2.09626 A9 1.71070 0.00003 0.00000 -0.00740 -0.00734 1.70336 A10 2.17642 -0.00001 0.00000 -0.01033 -0.01036 2.16605 A11 2.01644 0.00001 0.00000 -0.00052 -0.00056 2.01589 A12 1.67173 -0.00011 0.00000 -0.00877 -0.00880 1.66292 A13 1.49447 -0.00004 0.00000 -0.00082 -0.00085 1.49362 A14 1.70906 0.00004 0.00000 0.00326 0.00324 1.71230 A15 1.39195 0.00001 0.00000 -0.00198 -0.00193 1.39002 A16 1.96783 0.00007 0.00000 0.00114 0.00101 1.96884 A17 1.93951 0.00006 0.00000 -0.00061 -0.00061 1.93890 A18 1.87788 -0.00008 0.00000 0.00083 0.00087 1.87875 A19 1.92860 -0.00008 0.00000 -0.00165 -0.00158 1.92702 A20 1.90551 0.00001 0.00000 0.00059 0.00063 1.90614 A21 1.83898 0.00000 0.00000 -0.00029 -0.00030 1.83868 A22 1.96969 0.00001 0.00000 -0.00056 -0.00071 1.96898 A23 1.92705 -0.00001 0.00000 -0.00001 0.00003 1.92709 A24 1.90583 0.00000 0.00000 0.00019 0.00024 1.90607 A25 1.93783 0.00000 0.00000 0.00097 0.00101 1.93884 A26 1.87970 -0.00001 0.00000 -0.00094 -0.00088 1.87882 A27 1.83816 0.00000 0.00000 0.00037 0.00035 1.83851 A28 2.09936 -0.00002 0.00000 -0.00436 -0.00443 2.09493 A29 2.09831 -0.00002 0.00000 -0.00148 -0.00148 2.09684 A30 1.69071 0.00006 0.00000 0.01031 0.01037 1.70109 A31 2.15054 0.00005 0.00000 0.01266 0.01260 2.16314 A32 2.01529 0.00004 0.00000 0.00087 0.00085 2.01613 A33 1.65615 -0.00007 0.00000 0.00527 0.00523 1.66138 A34 1.49461 -0.00006 0.00000 -0.00168 -0.00164 1.49297 A35 1.71574 -0.00001 0.00000 -0.00335 -0.00335 1.71239 A36 1.38832 0.00001 0.00000 0.00166 0.00168 1.39001 A37 1.68617 0.00000 0.00000 0.01118 0.01110 1.69727 A38 1.88890 0.00003 0.00000 -0.00547 -0.00557 1.88334 A39 1.78089 -0.00022 0.00000 -0.00211 -0.00201 1.77887 A40 1.90421 0.00005 0.00000 0.00182 0.00175 1.90595 A41 2.29346 0.00003 0.00000 0.00546 0.00543 2.29889 A42 1.94456 -0.00002 0.00000 0.00262 0.00255 1.94711 A43 1.87594 0.00001 0.00000 0.00594 0.00581 1.88175 A44 1.78757 -0.00021 0.00000 -0.00896 -0.00887 1.77870 A45 2.30527 -0.00002 0.00000 -0.00491 -0.00491 2.30035 A46 1.90796 0.00004 0.00000 -0.00146 -0.00148 1.90648 A47 1.94903 0.00000 0.00000 -0.00112 -0.00121 1.94782 A48 1.89914 -0.00001 0.00000 -0.00154 -0.00155 1.89759 A49 1.85854 0.00005 0.00000 0.00026 0.00024 1.85878 A50 1.88612 -0.00002 0.00000 -0.00003 -0.00002 1.88610 A51 1.89549 0.00000 0.00000 0.00174 0.00174 1.89723 A52 2.03081 0.00000 0.00000 -0.00002 -0.00002 2.03079 A53 1.88646 -0.00001 0.00000 -0.00038 -0.00037 1.88609 A54 1.86930 -0.00004 0.00000 0.00049 0.00048 1.86977 A55 0.96186 -0.00002 0.00000 0.00044 0.00043 0.96229 A56 1.78494 -0.00010 0.00000 -0.00622 -0.00649 1.77845 A57 1.87011 -0.00010 0.00000 -0.00029 -0.00031 1.86980 D1 0.00176 0.00000 0.00000 -0.00076 -0.00077 0.00099 D2 2.95350 -0.00002 0.00000 -0.00115 -0.00117 2.95233 D3 -2.95134 0.00000 0.00000 0.00047 0.00048 -2.95086 D4 0.00040 -0.00001 0.00000 0.00008 0.00008 0.00047 D5 0.60852 -0.00004 0.00000 0.00863 0.00860 0.61711 D6 -2.94460 -0.00002 0.00000 -0.00506 -0.00505 -2.94965 D7 -1.13291 0.00001 0.00000 -0.00294 -0.00290 -1.13581 D8 -1.24298 0.00002 0.00000 0.00467 0.00470 -1.23828 D9 -2.72311 -0.00005 0.00000 0.00746 0.00741 -2.71570 D10 0.00695 -0.00002 0.00000 -0.00623 -0.00624 0.00072 D11 1.81864 0.00000 0.00000 -0.00411 -0.00409 1.81456 D12 1.70857 0.00001 0.00000 0.00349 0.00352 1.71209 D13 -0.62806 0.00004 0.00000 0.00881 0.00886 -0.61921 D14 2.95700 -0.00001 0.00000 -0.00525 -0.00525 2.95176 D15 1.14145 -0.00006 0.00000 -0.00468 -0.00470 1.13675 D16 1.23487 0.00001 0.00000 0.00404 0.00396 1.23882 D17 2.70479 0.00006 0.00000 0.00926 0.00932 2.71411 D18 0.00667 0.00001 0.00000 -0.00480 -0.00479 0.00188 D19 -1.80888 -0.00004 0.00000 -0.00423 -0.00424 -1.81312 D20 -1.71547 0.00003 0.00000 0.00449 0.00442 -1.71105 D21 0.61532 -0.00003 0.00000 -0.02582 -0.02585 0.58947 D22 2.79157 -0.00003 0.00000 -0.02762 -0.02765 2.76392 D23 -1.48678 -0.00004 0.00000 -0.02781 -0.02784 -1.51462 D24 -2.95044 0.00001 0.00000 -0.01214 -0.01212 -2.96256 D25 -0.77419 0.00001 0.00000 -0.01394 -0.01393 -0.78812 D26 1.23065 0.00000 0.00000 -0.01413 -0.01412 1.21654 D27 -1.17635 0.00000 0.00000 -0.01304 -0.01305 -1.18939 D28 0.99990 0.00000 0.00000 -0.01483 -0.01485 0.98505 D29 3.00474 -0.00002 0.00000 -0.01503 -0.01504 2.98970 D30 -1.61609 0.00000 0.00000 -0.01469 -0.01462 -1.63071 D31 0.56015 0.00000 0.00000 -0.01649 -0.01643 0.54373 D32 2.56500 -0.00001 0.00000 -0.01668 -0.01662 2.54838 D33 -0.98164 -0.00008 0.00000 -0.01706 -0.01703 -0.99867 D34 1.02538 -0.00011 0.00000 -0.01812 -0.01815 1.00723 D35 1.13249 -0.00004 0.00000 -0.01509 -0.01500 1.11749 D36 3.13950 -0.00008 0.00000 -0.01616 -0.01612 3.12339 D37 -3.11144 -0.00005 0.00000 -0.01684 -0.01681 -3.12825 D38 -1.10443 -0.00009 0.00000 -0.01791 -0.01792 -1.12235 D39 -2.44444 -0.00003 0.00000 0.00436 0.00444 -2.44000 D40 -0.28981 0.00000 0.00000 0.00666 0.00669 -0.28313 D41 1.75126 0.00002 0.00000 0.00668 0.00666 1.75792 D42 -0.03372 0.00005 0.00000 0.03237 0.03238 -0.00134 D43 2.14646 0.00006 0.00000 0.03323 0.03321 2.17967 D44 -2.12360 0.00005 0.00000 0.03378 0.03378 -2.08982 D45 -2.21593 -0.00003 0.00000 0.03360 0.03366 -2.18227 D46 -0.03574 -0.00002 0.00000 0.03446 0.03448 -0.00126 D47 1.97738 -0.00002 0.00000 0.03501 0.03506 2.01244 D48 2.05246 0.00001 0.00000 0.03454 0.03455 2.08701 D49 -2.05054 0.00002 0.00000 0.03539 0.03537 -2.01517 D50 -0.03741 0.00001 0.00000 0.03594 0.03594 -0.00147 D51 -0.56691 -0.00002 0.00000 0.01221 0.01227 -0.55464 D52 1.63129 0.00006 0.00000 0.01201 0.01194 1.64324 D53 -2.59582 0.00004 0.00000 0.01170 0.01172 -2.58410 D54 -0.56124 -0.00001 0.00000 -0.02574 -0.02573 -0.58697 D55 2.97321 -0.00002 0.00000 -0.01222 -0.01223 2.96097 D56 1.19970 0.00002 0.00000 -0.01127 -0.01126 1.18844 D57 1.64265 0.00001 0.00000 -0.01306 -0.01313 1.62952 D58 -2.73555 -0.00001 0.00000 -0.02606 -0.02602 -2.76157 D59 0.79890 -0.00002 0.00000 -0.01253 -0.01252 0.78638 D60 -0.97460 0.00002 0.00000 -0.01159 -0.01155 -0.98615 D61 -0.53165 0.00000 0.00000 -0.01338 -0.01342 -0.54507 D62 1.54363 -0.00001 0.00000 -0.02648 -0.02646 1.51716 D63 -1.20511 -0.00002 0.00000 -0.01296 -0.01297 -1.21807 D64 -2.97861 0.00002 0.00000 -0.01201 -0.01200 -2.99061 D65 -2.53567 0.00001 0.00000 -0.01380 -0.01386 -2.54953 D66 1.01787 -0.00004 0.00000 -0.01784 -0.01789 0.99998 D67 -0.99135 0.00001 0.00000 -0.01449 -0.01447 -1.00582 D68 -1.09989 -0.00001 0.00000 -0.01619 -0.01627 -1.11617 D69 -3.10911 0.00003 0.00000 -0.01284 -0.01286 -3.12197 D70 -3.13592 -0.00004 0.00000 -0.01760 -0.01764 3.12962 D71 1.13804 0.00000 0.00000 -0.01425 -0.01423 1.12381 D72 0.40288 -0.00002 0.00000 -0.00928 -0.00931 0.39357 D73 -0.40640 -0.00011 0.00000 -0.03342 -0.03342 -0.43983 D74 -0.02135 0.00004 0.00000 0.02054 0.02056 -0.00079 D75 -1.80175 -0.00010 0.00000 -0.00381 -0.00373 -1.80548 D76 1.90634 -0.00018 0.00000 0.01241 0.01244 1.91878 D77 -1.94588 0.00025 0.00000 0.02481 0.02479 -1.92109 D78 2.55690 0.00011 0.00000 0.00046 0.00050 2.55741 D79 -0.01819 0.00004 0.00000 0.01668 0.01668 -0.00152 D80 1.80411 0.00014 0.00000 0.00487 0.00477 1.80888 D81 0.02371 0.00000 0.00000 -0.01948 -0.01952 0.00419 D82 -2.55139 -0.00007 0.00000 -0.00326 -0.00335 -2.55473 D83 -1.88344 0.00002 0.00000 -0.00848 -0.00842 -1.89185 D84 0.11233 -0.00003 0.00000 -0.01495 -0.01497 0.09735 D85 2.77538 0.00007 0.00000 0.00186 0.00188 2.77726 D86 -1.25636 -0.00002 0.00000 0.03032 0.03031 -1.22606 D87 2.50412 -0.00015 0.00000 0.01022 0.01011 2.51423 D88 1.90241 -0.00010 0.00000 -0.00974 -0.00980 1.89260 D89 -0.08339 -0.00003 0.00000 -0.01158 -0.01155 -0.09493 D90 -2.78203 -0.00008 0.00000 0.00241 0.00242 -2.77961 D91 1.87996 0.00003 0.00000 0.00902 0.00902 1.88898 D92 -0.16018 0.00001 0.00000 0.00762 0.00764 -0.15253 D93 -2.18333 0.00001 0.00000 0.00795 0.00796 -2.17537 D94 0.14945 0.00001 0.00000 0.00221 0.00219 0.15164 D95 -1.89311 -0.00001 0.00000 0.00300 0.00299 -1.89012 D96 2.17238 0.00000 0.00000 0.00212 0.00211 2.17448 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.056474 0.001800 NO RMS Displacement 0.013800 0.001200 NO Predicted change in Energy=-2.294838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586809 0.676287 1.469801 2 6 0 -0.601696 -0.731171 1.436342 3 6 0 -1.002500 -1.351859 0.260756 4 6 0 -2.090214 -0.734684 -0.585813 5 6 0 -2.073713 0.807360 -0.549449 6 6 0 -0.974820 1.360649 0.326030 7 1 0 -0.116051 1.197107 2.298426 8 1 0 -0.142932 -1.300758 2.239136 9 1 0 -0.860680 -2.424327 0.133294 10 1 0 -2.035762 -1.096380 -1.629249 11 1 0 -2.009706 1.216653 -1.574618 12 1 0 -0.808800 2.434284 0.248347 13 1 0 -3.042310 1.173989 -0.146494 14 1 0 -3.066010 -1.099204 -0.198690 15 6 0 0.611324 -0.685052 -0.975519 16 6 0 0.628572 0.713828 -0.943119 17 6 0 2.406022 -0.036914 0.317226 18 8 0 1.735490 -1.179516 -0.279418 19 1 0 0.273588 -1.378084 -1.722302 20 1 0 0.305891 1.449816 -1.654334 21 1 0 2.244088 -0.060606 1.402812 22 8 0 1.762555 1.148231 -0.224142 23 1 0 3.450160 -0.041076 -0.019695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407934 0.000000 3 C 2.397491 1.388488 0.000000 4 C 2.911462 2.510937 1.510200 0.000000 5 C 2.511062 2.911576 2.542864 1.542561 0.000000 6 C 1.388206 2.397441 2.713434 2.542829 1.510019 7 H 1.086042 2.167325 3.381586 3.993491 3.477749 8 H 2.167398 1.085990 2.157651 3.477454 3.993531 9 H 3.387486 2.152158 1.089288 2.209924 3.518720 10 H 3.853041 3.404081 2.169106 1.105690 2.188981 11 H 3.403692 3.852582 3.313656 2.189048 1.105708 12 H 2.152157 3.387377 3.791115 3.518551 2.209834 13 H 2.981543 3.477298 3.272092 2.177733 1.111292 14 H 3.476013 2.980205 2.129084 1.111268 2.177767 15 C 3.044398 2.700115 2.139494 2.729953 3.101332 16 C 2.701989 3.043586 2.894265 3.101233 2.732411 17 C 3.285441 3.283410 3.653804 4.638803 4.640253 18 O 3.449180 2.933818 2.796082 3.863646 4.304721 19 H 3.892331 3.340905 2.358305 2.700579 3.414905 20 H 3.339981 3.890076 3.637147 3.413956 2.701118 21 H 2.926001 2.923914 3.675862 4.816138 4.817479 22 O 2.934567 3.446598 3.759136 4.303487 3.865096 23 H 4.362377 4.360484 4.650052 5.612248 5.613703 6 7 8 9 10 6 C 0.000000 7 H 2.157447 0.000000 8 H 3.381583 2.498714 0.000000 9 H 3.791598 4.284514 2.492417 0.000000 10 H 3.314469 4.936802 4.311494 2.500164 0.000000 11 H 2.168914 4.311239 4.936287 4.182578 2.313825 12 H 1.089169 2.492655 4.284526 4.860250 4.182869 13 H 2.128999 3.813288 4.496888 4.217306 2.892452 14 H 3.270975 4.495653 3.811562 2.594156 1.762929 15 C 2.897374 3.845818 3.358870 2.534036 2.757466 16 C 2.144757 3.360898 3.844545 3.636557 3.293373 17 C 3.658326 3.436395 3.433396 4.050298 4.963938 18 O 3.763613 3.965075 3.144246 2.908605 4.006407 19 H 3.640720 4.790583 3.984025 2.413384 2.328328 20 H 2.360087 3.983240 4.788132 4.423288 3.459347 21 H 3.679783 2.820324 2.816963 4.103466 5.346339 22 O 2.800184 3.145615 3.961839 4.446604 4.630315 23 H 4.654548 4.429971 4.427125 4.928147 5.813749 11 12 13 14 15 11 H 0.000000 12 H 2.499601 0.000000 13 H 1.762848 2.594766 0.000000 14 H 2.893467 4.216678 2.273916 0.000000 15 C 3.293205 3.639348 4.182387 3.781240 0.000000 16 C 2.759009 2.538818 3.784407 4.182247 1.399361 17 C 4.964791 4.055445 5.600504 5.598014 2.304824 18 O 4.630945 4.451010 5.327666 4.802850 1.411665 19 H 3.459465 4.425965 4.471177 3.681315 1.073333 20 H 2.328671 2.414934 3.682406 4.470583 2.260915 21 H 5.347078 4.108210 5.645404 5.642751 2.951662 22 O 4.007295 2.913596 4.805561 5.326035 2.291467 23 H 5.814620 4.933355 6.606409 6.603950 3.063869 16 17 18 19 20 16 C 0.000000 17 C 2.304650 0.000000 18 O 2.291400 1.452975 0.000000 19 H 2.260362 3.241248 2.063613 0.000000 20 H 1.073139 3.241598 3.293558 2.828901 0.000000 21 H 2.951785 1.097852 2.083394 3.922366 3.922260 22 O 1.411223 1.453168 2.328560 3.292988 2.063557 23 H 3.063324 1.097159 2.074511 3.844096 3.844636 21 22 23 21 H 0.000000 22 O 2.083301 0.000000 23 H 1.865078 2.074671 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601546 0.707124 1.451348 2 6 0 -0.599104 -0.700806 1.453799 3 6 0 -0.987797 -1.356157 0.293053 4 6 0 -2.079729 -0.774209 -0.572815 5 6 0 -2.082213 0.768347 -0.575794 6 6 0 -0.993517 1.357269 0.289115 7 1 0 -0.140356 1.254661 2.268046 8 1 0 -0.136485 -1.244046 2.272486 9 1 0 -0.832396 -2.429698 0.193525 10 1 0 -2.016875 -1.161696 -1.606475 11 1 0 -2.019295 1.152123 -1.610854 12 1 0 -0.840333 2.430537 0.184616 13 1 0 -3.056751 1.133177 -0.185737 14 1 0 -3.052470 -1.140728 -0.179933 15 6 0 0.622470 -0.701268 -0.954182 16 6 0 0.622498 0.698089 -0.957465 17 6 0 2.404160 0.001673 0.327874 18 8 0 1.749926 -1.163941 -0.241739 19 1 0 0.296084 -1.417223 -1.684199 20 1 0 0.293567 1.411674 -1.688375 21 1 0 2.238381 0.003677 1.413136 22 8 0 1.748331 1.164615 -0.245845 23 1 0 3.449551 0.001779 -0.005166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533057 1.0814360 0.9942862 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 382.1411287498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009383 -0.000395 0.003282 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615359646508E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 -0.000011701 0.000060156 -0.000027088 2 6 -0.000006839 -0.000057059 -0.000042041 3 6 -0.000062770 -0.000004158 0.000083550 4 6 0.000017362 0.000004933 0.000002902 5 6 0.000003538 0.000005230 0.000002060 6 6 -0.000000170 -0.000018022 0.000027740 7 1 -0.000002092 0.000002262 0.000000615 8 1 -0.000001751 -0.000002511 0.000001145 9 1 0.000007343 0.000006740 -0.000007235 10 1 -0.000012377 -0.000007932 0.000001150 11 1 -0.000003420 0.000000485 0.000000018 12 1 -0.000003223 -0.000001499 0.000004709 13 1 0.000002186 -0.000000429 0.000004376 14 1 -0.000000132 0.000002546 0.000000601 15 6 0.000049133 0.000063613 -0.000034743 16 6 -0.000002909 -0.000062976 0.000004021 17 6 -0.000002659 0.000003979 -0.000002046 18 8 -0.000006255 0.000005568 -0.000009534 19 1 0.000023426 0.000003805 -0.000002867 20 1 0.000008584 -0.000002246 0.000000056 21 1 -0.000003488 -0.000000897 -0.000000824 22 8 0.000007233 -0.000001914 -0.000009794 23 1 0.000000979 0.000000328 0.000003229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083550 RMS 0.000022558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044124 RMS 0.000007914 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06655 0.00084 0.00232 0.00378 0.00526 Eigenvalues --- 0.00866 0.00933 0.00973 0.01193 0.01424 Eigenvalues --- 0.01493 0.01720 0.01786 0.02028 0.02148 Eigenvalues --- 0.02402 0.02498 0.02582 0.02750 0.02845 Eigenvalues --- 0.03457 0.04252 0.04937 0.05065 0.05205 Eigenvalues --- 0.05244 0.05661 0.05764 0.06539 0.06747 Eigenvalues --- 0.07115 0.07543 0.08541 0.08927 0.09879 Eigenvalues --- 0.10201 0.10410 0.10690 0.12518 0.19319 Eigenvalues --- 0.21219 0.22088 0.22825 0.23582 0.23945 Eigenvalues --- 0.24809 0.25115 0.25161 0.26290 0.26602 Eigenvalues --- 0.26868 0.27602 0.28120 0.29759 0.30617 Eigenvalues --- 0.32091 0.32485 0.35441 0.35905 0.42117 Eigenvalues --- 0.53999 0.54634 0.61084 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D75 D82 1 0.53120 0.43875 0.22544 0.20709 -0.20254 D90 D80 D85 R18 D86 1 -0.18610 -0.17371 0.15208 0.14185 0.13605 RFO step: Lambda0=3.880106072D-08 Lambda=-2.65861688D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071464 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 0.00004 0.00000 0.00002 0.00002 2.66063 R2 2.62333 -0.00004 0.00000 0.00021 0.00021 2.62354 R3 2.05232 0.00000 0.00000 -0.00004 -0.00004 2.05228 R4 2.62386 -0.00004 0.00000 -0.00019 -0.00019 2.62367 R5 2.05222 0.00000 0.00000 0.00004 0.00004 2.05227 R6 2.85387 -0.00001 0.00000 -0.00014 -0.00014 2.85373 R7 2.05846 0.00000 0.00000 -0.00008 -0.00008 2.05837 R8 4.04306 0.00004 0.00000 0.00355 0.00355 4.04661 R9 4.45655 0.00002 0.00000 0.00104 0.00104 4.45759 R10 2.91502 0.00000 0.00000 -0.00001 -0.00001 2.91501 R11 2.08945 0.00000 0.00000 0.00005 0.00005 2.08950 R12 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 R13 2.85352 -0.00001 0.00000 0.00011 0.00011 2.85363 R14 2.08949 0.00000 0.00000 -0.00003 -0.00003 2.08946 R15 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R16 2.05823 0.00000 0.00000 0.00008 0.00008 2.05831 R17 4.05300 0.00002 0.00000 -0.00382 -0.00382 4.04918 R18 4.45992 0.00001 0.00000 -0.00119 -0.00119 4.45873 R19 4.39990 0.00001 0.00000 -0.00092 -0.00092 4.39898 R20 2.64441 -0.00004 0.00000 0.00000 0.00000 2.64440 R21 2.66766 -0.00001 0.00000 -0.00032 -0.00032 2.66734 R22 2.02831 -0.00001 0.00000 -0.00013 -0.00013 2.02817 R23 2.02794 0.00000 0.00000 0.00014 0.00014 2.02808 R24 2.66683 0.00000 0.00000 0.00033 0.00033 2.66716 R25 2.74572 -0.00001 0.00000 0.00013 0.00013 2.74585 R26 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R27 2.74609 -0.00001 0.00000 -0.00016 -0.00016 2.74593 R28 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A1 2.06041 0.00000 0.00000 -0.00015 -0.00015 2.06025 A2 2.09683 0.00000 0.00000 0.00009 0.00009 2.09693 A3 2.10991 0.00000 0.00000 0.00002 0.00002 2.10993 A4 2.06014 0.00000 0.00000 0.00010 0.00010 2.06024 A5 2.09702 0.00000 0.00000 -0.00007 -0.00007 2.09696 A6 2.10990 0.00000 0.00000 -0.00001 -0.00001 2.10989 A7 2.09420 0.00000 0.00000 0.00035 0.00035 2.09456 A8 2.09626 0.00000 0.00000 0.00018 0.00018 2.09644 A9 1.70336 0.00000 0.00000 -0.00079 -0.00079 1.70256 A10 2.16605 -0.00001 0.00000 -0.00102 -0.00102 2.16504 A11 2.01589 0.00000 0.00000 0.00006 0.00006 2.01595 A12 1.66292 0.00000 0.00000 -0.00066 -0.00066 1.66226 A13 1.49362 0.00000 0.00000 -0.00032 -0.00032 1.49330 A14 1.71230 0.00000 0.00000 0.00001 0.00001 1.71231 A15 1.39002 0.00000 0.00000 -0.00007 -0.00007 1.38995 A16 1.96884 0.00000 0.00000 0.00003 0.00003 1.96887 A17 1.93890 0.00000 0.00000 -0.00007 -0.00007 1.93884 A18 1.87875 0.00000 0.00000 0.00007 0.00007 1.87882 A19 1.92702 0.00000 0.00000 0.00003 0.00003 1.92705 A20 1.90614 0.00000 0.00000 -0.00001 -0.00001 1.90613 A21 1.83868 0.00000 0.00000 -0.00006 -0.00006 1.83862 A22 1.96898 0.00000 0.00000 -0.00006 -0.00006 1.96892 A23 1.92709 0.00000 0.00000 0.00003 0.00003 1.92712 A24 1.90607 0.00000 0.00000 -0.00001 -0.00001 1.90606 A25 1.93884 0.00000 0.00000 0.00009 0.00009 1.93893 A26 1.87882 0.00000 0.00000 -0.00009 -0.00009 1.87873 A27 1.83851 0.00000 0.00000 0.00004 0.00004 1.83855 A28 2.09493 0.00000 0.00000 -0.00038 -0.00038 2.09455 A29 2.09684 0.00000 0.00000 -0.00017 -0.00017 2.09667 A30 1.70109 0.00000 0.00000 0.00084 0.00084 1.70192 A31 2.16314 0.00000 0.00000 0.00108 0.00108 2.16422 A32 2.01613 0.00000 0.00000 -0.00006 -0.00006 2.01607 A33 1.66138 0.00000 0.00000 0.00082 0.00082 1.66220 A34 1.49297 0.00000 0.00000 0.00045 0.00045 1.49342 A35 1.71239 0.00000 0.00000 -0.00018 -0.00018 1.71221 A36 1.39001 0.00000 0.00000 -0.00010 -0.00010 1.38991 A37 1.69727 0.00000 0.00000 0.00046 0.00046 1.69773 A38 1.88334 0.00000 0.00000 -0.00066 -0.00066 1.88268 A39 1.77887 0.00000 0.00000 0.00012 0.00012 1.77900 A40 1.90595 0.00000 0.00000 0.00020 0.00020 1.90615 A41 2.29889 0.00001 0.00000 0.00056 0.00056 2.29945 A42 1.94711 -0.00001 0.00000 0.00023 0.00023 1.94734 A43 1.88175 0.00001 0.00000 0.00066 0.00066 1.88241 A44 1.77870 0.00000 0.00000 0.00012 0.00012 1.77882 A45 2.30035 0.00000 0.00000 -0.00060 -0.00060 2.29975 A46 1.90648 0.00000 0.00000 -0.00021 -0.00021 1.90626 A47 1.94782 -0.00001 0.00000 -0.00030 -0.00031 1.94751 A48 1.89759 0.00000 0.00000 -0.00014 -0.00014 1.89745 A49 1.85878 -0.00001 0.00000 -0.00001 -0.00001 1.85877 A50 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A51 1.89723 0.00000 0.00000 0.00013 0.00013 1.89736 A52 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A53 1.88609 0.00000 0.00000 0.00001 0.00001 1.88610 A54 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A55 0.96229 -0.00001 0.00000 -0.00006 -0.00006 0.96222 A56 1.77845 0.00000 0.00000 0.00048 0.00048 1.77893 A57 1.86980 0.00000 0.00000 -0.00001 -0.00001 1.86979 D1 0.00099 0.00000 0.00000 -0.00054 -0.00054 0.00045 D2 2.95233 0.00000 0.00000 -0.00041 -0.00041 2.95192 D3 -2.95086 0.00000 0.00000 -0.00033 -0.00033 -2.95119 D4 0.00047 0.00000 0.00000 -0.00019 -0.00019 0.00028 D5 0.61711 0.00000 0.00000 0.00096 0.00096 0.61808 D6 -2.94965 0.00000 0.00000 -0.00069 -0.00069 -2.95034 D7 -1.13581 0.00000 0.00000 -0.00042 -0.00042 -1.13623 D8 -1.23828 0.00000 0.00000 -0.00022 -0.00022 -1.23850 D9 -2.71570 0.00000 0.00000 0.00076 0.00076 -2.71495 D10 0.00072 0.00000 0.00000 -0.00090 -0.00090 -0.00018 D11 1.81456 0.00000 0.00000 -0.00063 -0.00063 1.81393 D12 1.71209 0.00000 0.00000 -0.00043 -0.00043 1.71166 D13 -0.61921 0.00000 0.00000 0.00076 0.00076 -0.61845 D14 2.95176 0.00000 0.00000 -0.00086 -0.00086 2.95090 D15 1.13675 0.00000 0.00000 -0.00043 -0.00043 1.13633 D16 1.23882 0.00000 0.00000 -0.00021 -0.00021 1.23861 D17 2.71411 0.00000 0.00000 0.00062 0.00063 2.71473 D18 0.00188 0.00000 0.00000 -0.00099 -0.00099 0.00089 D19 -1.81312 0.00000 0.00000 -0.00056 -0.00056 -1.81367 D20 -1.71105 0.00000 0.00000 -0.00034 -0.00034 -1.71140 D21 0.58947 0.00000 0.00000 -0.00149 -0.00149 0.58798 D22 2.76392 0.00000 0.00000 -0.00148 -0.00148 2.76243 D23 -1.51462 0.00000 0.00000 -0.00154 -0.00154 -1.51616 D24 -2.96256 0.00000 0.00000 0.00008 0.00008 -2.96248 D25 -0.78812 0.00000 0.00000 0.00008 0.00008 -0.78803 D26 1.21654 0.00000 0.00000 0.00003 0.00003 1.21656 D27 -1.18939 0.00000 0.00000 -0.00023 -0.00023 -1.18962 D28 0.98505 0.00000 0.00000 -0.00022 -0.00022 0.98483 D29 2.98970 0.00000 0.00000 -0.00028 -0.00028 2.98942 D30 -1.63071 0.00001 0.00000 -0.00017 -0.00017 -1.63089 D31 0.54373 0.00001 0.00000 -0.00016 -0.00016 0.54356 D32 2.54838 0.00000 0.00000 -0.00022 -0.00022 2.54816 D33 -0.99867 0.00000 0.00000 -0.00061 -0.00061 -0.99928 D34 1.00723 0.00000 0.00000 -0.00058 -0.00058 1.00665 D35 1.11749 0.00000 0.00000 -0.00054 -0.00054 1.11695 D36 3.12339 0.00000 0.00000 -0.00051 -0.00051 3.12288 D37 -3.12825 0.00000 0.00000 -0.00060 -0.00060 -3.12886 D38 -1.12235 0.00000 0.00000 -0.00058 -0.00058 -1.12293 D39 -2.44000 0.00000 0.00000 0.00015 0.00015 -2.43985 D40 -0.28313 0.00000 0.00000 -0.00001 -0.00001 -0.28314 D41 1.75792 0.00000 0.00000 0.00015 0.00015 1.75807 D42 -0.00134 0.00000 0.00000 0.00188 0.00188 0.00054 D43 2.17967 0.00000 0.00000 0.00197 0.00197 2.18164 D44 -2.08982 0.00000 0.00000 0.00203 0.00203 -2.08778 D45 -2.18227 0.00000 0.00000 0.00192 0.00192 -2.18035 D46 -0.00126 0.00000 0.00000 0.00202 0.00202 0.00075 D47 2.01244 0.00000 0.00000 0.00208 0.00208 2.01452 D48 2.08701 0.00000 0.00000 0.00198 0.00198 2.08899 D49 -2.01517 0.00000 0.00000 0.00207 0.00207 -2.01310 D50 -0.00147 0.00000 0.00000 0.00213 0.00213 0.00067 D51 -0.55464 -0.00001 0.00000 -0.00013 -0.00013 -0.55477 D52 1.64324 0.00000 0.00000 -0.00012 -0.00012 1.64312 D53 -2.58410 0.00000 0.00000 -0.00015 -0.00015 -2.58425 D54 -0.58697 0.00000 0.00000 -0.00170 -0.00170 -0.58867 D55 2.96097 0.00000 0.00000 -0.00009 -0.00009 2.96088 D56 1.18844 0.00000 0.00000 -0.00030 -0.00029 1.18814 D57 1.62952 0.00000 0.00000 -0.00022 -0.00022 1.62930 D58 -2.76157 0.00000 0.00000 -0.00176 -0.00176 -2.76332 D59 0.78638 0.00000 0.00000 -0.00016 -0.00016 0.78622 D60 -0.98615 0.00000 0.00000 -0.00036 -0.00036 -0.98651 D61 -0.54507 0.00000 0.00000 -0.00028 -0.00028 -0.54536 D62 1.51716 0.00000 0.00000 -0.00181 -0.00181 1.51536 D63 -1.21807 0.00000 0.00000 -0.00020 -0.00020 -1.21828 D64 -2.99061 0.00000 0.00000 -0.00040 -0.00040 -2.99101 D65 -2.54953 0.00000 0.00000 -0.00033 -0.00033 -2.54986 D66 0.99998 0.00000 0.00000 -0.00057 -0.00057 0.99941 D67 -1.00582 -0.00001 0.00000 -0.00064 -0.00064 -1.00646 D68 -1.11617 0.00000 0.00000 -0.00051 -0.00051 -1.11667 D69 -3.12197 -0.00001 0.00000 -0.00057 -0.00057 -3.12254 D70 3.12962 0.00000 0.00000 -0.00058 -0.00058 3.12904 D71 1.12381 -0.00001 0.00000 -0.00065 -0.00065 1.12317 D72 0.39357 0.00000 0.00000 0.00000 0.00000 0.39357 D73 -0.43983 -0.00001 0.00000 -0.00138 -0.00138 -0.44121 D74 -0.00079 0.00000 0.00000 0.00073 0.00073 -0.00006 D75 -1.80548 0.00000 0.00000 -0.00130 -0.00130 -1.80678 D76 1.91878 0.00000 0.00000 0.00109 0.00109 1.91987 D77 -1.92109 0.00000 0.00000 0.00081 0.00081 -1.92028 D78 2.55741 0.00000 0.00000 -0.00121 -0.00121 2.55619 D79 -0.00152 0.00000 0.00000 0.00117 0.00117 -0.00034 D80 1.80888 0.00000 0.00000 -0.00125 -0.00125 1.80763 D81 0.00419 0.00000 0.00000 -0.00328 -0.00328 0.00091 D82 -2.55473 0.00000 0.00000 -0.00089 -0.00089 -2.55563 D83 -1.89185 0.00000 0.00000 -0.00024 -0.00024 -1.89209 D84 0.09735 0.00000 0.00000 -0.00084 -0.00084 0.09651 D85 2.77726 0.00001 0.00000 0.00090 0.00090 2.77816 D86 -1.22606 0.00000 0.00000 0.00234 0.00234 -1.22372 D87 2.51423 0.00000 0.00000 0.00024 0.00024 2.51448 D88 1.89260 0.00000 0.00000 -0.00031 -0.00031 1.89229 D89 -0.09493 0.00000 0.00000 -0.00102 -0.00102 -0.09596 D90 -2.77961 0.00000 0.00000 0.00096 0.00096 -2.77865 D91 1.88898 0.00000 0.00000 0.00028 0.00028 1.88927 D92 -0.15253 0.00000 0.00000 0.00020 0.00020 -0.15233 D93 -2.17537 0.00000 0.00000 0.00019 0.00019 -2.17518 D94 0.15164 0.00000 0.00000 0.00049 0.00049 0.15213 D95 -1.89012 0.00001 0.00000 0.00059 0.00059 -1.88953 D96 2.17448 0.00000 0.00000 0.00050 0.00050 2.17498 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002819 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-1.135413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586354 0.675770 1.469633 2 6 0 -0.602259 -0.731692 1.436485 3 6 0 -1.003738 -1.352424 0.261274 4 6 0 -2.090454 -0.734685 -0.586037 5 6 0 -2.073539 0.807340 -0.549219 6 6 0 -0.973582 1.360032 0.325400 7 1 0 -0.115325 1.196510 2.298128 8 1 0 -0.143795 -1.301382 2.239408 9 1 0 -0.862042 -2.424841 0.133613 10 1 0 -2.035130 -1.096141 -1.629537 11 1 0 -2.010538 1.216955 -1.574305 12 1 0 -0.807308 2.433674 0.247803 13 1 0 -3.041593 1.174068 -0.145046 14 1 0 -3.066747 -1.099018 -0.199985 15 6 0 0.611856 -0.684952 -0.975582 16 6 0 0.628048 0.713932 -0.942926 17 6 0 2.406087 -0.035922 0.317238 18 8 0 1.735820 -1.178909 -0.279134 19 1 0 0.273688 -1.378515 -1.721575 20 1 0 0.305860 1.449387 -1.655027 21 1 0 2.244092 -0.059512 1.402819 22 8 0 1.762396 1.148838 -0.224484 23 1 0 3.450246 -0.039943 -0.019618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407943 0.000000 3 C 2.397481 1.388385 0.000000 4 C 2.911611 2.511041 1.510129 0.000000 5 C 2.510934 2.911409 2.542824 1.542557 0.000000 6 C 1.388319 2.397436 2.713382 2.542826 1.510077 7 H 1.086021 2.167371 3.381585 3.993626 3.477562 8 H 2.167382 1.086012 2.157573 3.477609 3.993377 9 H 3.387439 2.152142 1.089244 2.209869 3.518662 10 H 3.852723 3.403885 2.169013 1.105714 2.189019 11 H 3.403930 3.852964 3.314319 2.189055 1.105693 12 H 2.152189 3.387411 3.791215 3.518559 2.209876 13 H 2.980551 3.476134 3.271255 2.177722 1.111293 14 H 3.477046 2.981051 2.129080 1.111271 2.177758 15 C 3.044068 2.700801 2.141373 2.730696 3.101624 16 C 2.701235 3.043860 2.895282 3.100986 2.731722 17 C 3.284696 3.284350 3.655573 4.639294 4.639923 18 O 3.448262 2.934274 2.797736 3.864181 4.304573 19 H 3.891474 3.340510 2.358854 2.700580 3.414946 20 H 3.340364 3.890917 3.638325 3.413976 2.701218 21 H 2.925155 2.924837 3.677383 4.816606 4.817034 22 O 2.934357 3.447725 3.760821 4.303816 3.864774 23 H 4.361680 4.361370 4.651826 5.612740 5.613427 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.381582 2.498744 0.000000 9 H 3.791371 4.284495 2.492471 0.000000 10 H 3.313827 4.936441 4.311381 2.500056 0.000000 11 H 2.169016 4.311379 4.936716 4.183146 2.313886 12 H 1.089209 2.492638 4.284552 4.860166 4.182290 13 H 2.128984 3.812171 4.495632 4.216662 2.893186 14 H 3.271743 4.496766 3.812511 2.594190 1.762914 15 C 2.896226 3.845239 3.359636 2.535725 2.757402 16 C 2.142736 3.360047 3.845060 3.637472 3.292463 17 C 3.656626 3.435161 3.434825 4.052322 4.963708 18 O 3.761986 3.963790 3.144997 2.910600 4.006307 19 H 3.639427 4.789582 3.983671 2.413794 2.327841 20 H 2.359459 3.983563 4.789107 4.424124 3.458409 21 H 3.678228 2.818868 2.818533 4.105330 5.346168 22 O 2.798669 3.145104 3.963320 4.448268 4.629828 23 H 4.652872 4.428776 4.428494 4.930217 5.813496 11 12 13 14 15 11 H 0.000000 12 H 2.499650 0.000000 13 H 1.762865 2.594797 0.000000 14 H 2.892761 4.217286 2.273889 0.000000 15 C 3.294340 3.638204 4.182515 3.782212 0.000000 16 C 2.759313 2.536848 3.783464 4.182136 1.399359 17 C 4.965301 4.053348 5.599553 5.599072 2.304753 18 O 4.631720 4.449260 5.327114 4.803884 1.411498 19 H 3.460613 4.424906 4.471265 3.681286 1.073263 20 H 2.329430 2.414275 3.682565 4.470570 2.260682 21 H 5.347384 4.106224 5.644118 5.643985 2.951636 22 O 4.007704 2.911569 4.804712 5.326733 2.291435 23 H 5.815239 4.931233 6.605568 6.604951 3.063717 16 17 18 19 20 16 C 0.000000 17 C 2.304716 0.000000 18 O 2.291424 1.453043 0.000000 19 H 2.260575 3.241363 2.063566 0.000000 20 H 1.073213 3.241439 3.293297 2.828868 0.000000 21 H 2.951666 1.097855 2.083352 3.922257 3.922236 22 O 1.411400 1.453085 2.328540 3.293182 2.063560 23 H 3.063597 1.097158 2.074572 3.844340 3.844454 21 22 23 21 H 0.000000 22 O 2.083327 0.000000 23 H 1.865078 2.074610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600650 0.705018 1.452137 2 6 0 -0.600143 -0.702924 1.453013 3 6 0 -0.989925 -1.356512 0.291760 4 6 0 -2.080473 -0.772139 -0.574093 5 6 0 -2.081541 0.770418 -0.574553 6 6 0 -0.991398 1.356870 0.290314 7 1 0 -0.138843 1.251082 2.269444 8 1 0 -0.138186 -1.247662 2.271107 9 1 0 -0.835343 -2.429975 0.190598 10 1 0 -2.016988 -1.158035 -1.608336 11 1 0 -2.019371 1.155850 -1.609026 12 1 0 -0.837262 2.430189 0.187339 13 1 0 -3.055308 1.135494 -0.182802 14 1 0 -3.053952 -1.138395 -0.182789 15 6 0 0.622548 -0.700331 -0.955170 16 6 0 0.622429 0.699027 -0.956330 17 6 0 2.404202 0.000623 0.327896 18 8 0 1.749485 -1.164177 -0.243000 19 1 0 0.295277 -1.415613 -1.685347 20 1 0 0.294474 1.413254 -1.687159 21 1 0 2.238348 0.001386 1.413150 22 8 0 1.748919 1.164362 -0.244619 23 1 0 3.449616 0.000638 -0.005070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533519 1.0814036 0.9942572 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 382.1402788917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000667 0.000006 0.000287 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615372871118E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 -0.000004258 0.000029734 -0.000022744 2 6 -0.000001813 -0.000028050 -0.000023556 3 6 -0.000025463 -0.000004612 0.000045671 4 6 0.000009421 0.000000215 -0.000002924 5 6 0.000003906 0.000003084 -0.000000105 6 6 -0.000003216 -0.000007167 0.000030206 7 1 -0.000003982 0.000001385 0.000000815 8 1 -0.000003456 -0.000001199 0.000000553 9 1 0.000001100 0.000001640 -0.000000867 10 1 -0.000013744 -0.000003068 0.000006214 11 1 0.000000285 -0.000000329 -0.000000384 12 1 -0.000002681 -0.000000817 0.000004896 13 1 0.000001048 0.000000322 0.000000972 14 1 0.000000659 0.000002222 0.000002059 15 6 0.000016448 0.000037976 -0.000011491 16 6 0.000003926 -0.000035153 -0.000010170 17 6 -0.000001969 0.000000115 0.000002412 18 8 -0.000003516 0.000000716 -0.000006382 19 1 0.000021691 0.000003921 -0.000007429 20 1 0.000009587 -0.000002441 -0.000000844 21 1 -0.000002327 -0.000000428 -0.000000234 22 8 -0.000002334 0.000001732 -0.000008957 23 1 0.000000689 0.000000200 0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045671 RMS 0.000012590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025709 RMS 0.000004597 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06667 0.00102 0.00188 0.00357 0.00527 Eigenvalues --- 0.00861 0.00922 0.00966 0.01193 0.01426 Eigenvalues --- 0.01491 0.01715 0.01786 0.02030 0.02149 Eigenvalues --- 0.02404 0.02495 0.02588 0.02750 0.02849 Eigenvalues --- 0.03454 0.04254 0.04938 0.05065 0.05205 Eigenvalues --- 0.05242 0.05660 0.05762 0.06539 0.06746 Eigenvalues --- 0.07115 0.07543 0.08541 0.08927 0.09879 Eigenvalues --- 0.10200 0.10409 0.10690 0.12519 0.19317 Eigenvalues --- 0.21219 0.22088 0.22824 0.23582 0.23945 Eigenvalues --- 0.24808 0.25115 0.25161 0.26289 0.26602 Eigenvalues --- 0.26868 0.27602 0.28120 0.29759 0.30617 Eigenvalues --- 0.32091 0.32484 0.35441 0.35871 0.42114 Eigenvalues --- 0.53997 0.54635 0.61062 Eigenvectors required to have negative eigenvalues: R17 R8 D78 D82 D75 1 0.51709 0.45418 0.21970 -0.20891 0.19879 D90 D80 D85 D86 R18 1 -0.18153 -0.18090 0.15723 0.14258 0.13883 RFO step: Lambda0=1.205999789D-08 Lambda=-6.87122396D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026961 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00002 0.00000 0.00000 0.00000 2.66063 R2 2.62354 -0.00003 0.00000 0.00006 0.00006 2.62360 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62367 -0.00002 0.00000 -0.00006 -0.00006 2.62361 R5 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R6 2.85373 -0.00001 0.00000 -0.00005 -0.00005 2.85368 R7 2.05837 0.00000 0.00000 -0.00003 -0.00003 2.05834 R8 4.04661 0.00002 0.00000 0.00119 0.00119 4.04780 R9 4.45759 0.00001 0.00000 0.00061 0.00061 4.45820 R10 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R11 2.08950 0.00000 0.00000 -0.00003 -0.00003 2.08947 R12 2.10000 0.00000 0.00000 0.00002 0.00002 2.10002 R13 2.85363 -0.00001 0.00000 0.00004 0.00004 2.85367 R14 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R15 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R16 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R17 4.04918 0.00001 0.00000 -0.00123 -0.00123 4.04795 R18 4.45873 0.00001 0.00000 0.00004 0.00004 4.45877 R19 4.39898 0.00001 0.00000 0.00098 0.00098 4.39997 R20 2.64440 -0.00002 0.00000 0.00000 0.00000 2.64440 R21 2.66734 -0.00001 0.00000 -0.00010 -0.00010 2.66725 R22 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02813 R23 2.02808 -0.00001 0.00000 0.00004 0.00004 2.02812 R24 2.66716 0.00000 0.00000 0.00010 0.00010 2.66726 R25 2.74585 0.00000 0.00000 0.00004 0.00004 2.74590 R26 2.07464 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74593 0.00000 0.00000 -0.00003 -0.00003 2.74590 R28 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 A1 2.06025 0.00000 0.00000 -0.00002 -0.00002 2.06024 A2 2.09693 0.00000 0.00000 0.00002 0.00002 2.09695 A3 2.10993 0.00000 0.00000 -0.00001 -0.00001 2.10992 A4 2.06024 0.00000 0.00000 0.00002 0.00002 2.06026 A5 2.09696 0.00000 0.00000 -0.00001 -0.00001 2.09695 A6 2.10989 0.00000 0.00000 0.00001 0.00001 2.10990 A7 2.09456 0.00000 0.00000 0.00001 0.00001 2.09456 A8 2.09644 0.00000 0.00000 0.00009 0.00009 2.09653 A9 1.70256 0.00000 0.00000 -0.00026 -0.00026 1.70231 A10 2.16504 0.00000 0.00000 -0.00035 -0.00035 2.16469 A11 2.01595 0.00000 0.00000 0.00005 0.00005 2.01600 A12 1.66226 0.00000 0.00000 -0.00012 -0.00012 1.66215 A13 1.49330 0.00000 0.00000 -0.00002 -0.00002 1.49328 A14 1.71231 0.00000 0.00000 0.00004 0.00004 1.71235 A15 1.38995 0.00000 0.00000 0.00006 0.00006 1.39002 A16 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A17 1.93884 0.00000 0.00000 0.00005 0.00005 1.93889 A18 1.87882 0.00000 0.00000 -0.00004 -0.00004 1.87878 A19 1.92705 0.00000 0.00000 0.00004 0.00004 1.92708 A20 1.90613 0.00000 0.00000 -0.00005 -0.00005 1.90608 A21 1.83862 0.00000 0.00000 -0.00003 -0.00003 1.83859 A22 1.96892 0.00000 0.00000 -0.00002 -0.00002 1.96890 A23 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A24 1.90606 0.00000 0.00000 0.00000 0.00000 1.90606 A25 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A26 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A27 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A28 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09449 A29 2.09667 0.00000 0.00000 -0.00009 -0.00009 2.09657 A30 1.70192 0.00000 0.00000 0.00034 0.00034 1.70226 A31 2.16422 0.00000 0.00000 0.00035 0.00035 2.16457 A32 2.01607 0.00000 0.00000 -0.00003 -0.00003 2.01604 A33 1.66220 0.00000 0.00000 0.00010 0.00010 1.66229 A34 1.49342 0.00000 0.00000 0.00008 0.00008 1.49350 A35 1.71221 0.00000 0.00000 0.00000 0.00000 1.71222 A36 1.38991 0.00000 0.00000 -0.00001 -0.00001 1.38990 A37 1.69773 0.00000 0.00000 -0.00026 -0.00026 1.69747 A38 1.88268 0.00000 0.00000 -0.00011 -0.00011 1.88256 A39 1.77900 0.00000 0.00000 -0.00019 -0.00019 1.77881 A40 1.90615 0.00000 0.00000 0.00007 0.00007 1.90622 A41 2.29945 0.00000 0.00000 0.00013 0.00013 2.29958 A42 1.94734 0.00000 0.00000 0.00010 0.00010 1.94744 A43 1.88241 0.00000 0.00000 0.00012 0.00012 1.88253 A44 1.77882 0.00000 0.00000 -0.00006 -0.00006 1.77876 A45 2.29975 0.00000 0.00000 -0.00017 -0.00017 2.29959 A46 1.90626 0.00000 0.00000 -0.00007 -0.00007 1.90620 A47 1.94751 -0.00001 0.00000 -0.00016 -0.00016 1.94735 A48 1.89745 0.00000 0.00000 -0.00003 -0.00003 1.89742 A49 1.85877 0.00000 0.00000 -0.00001 -0.00001 1.85876 A50 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A51 1.89736 0.00000 0.00000 0.00004 0.00004 1.89741 A52 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A53 1.88610 0.00000 0.00000 0.00000 0.00000 1.88611 A54 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A55 0.96222 0.00000 0.00000 -0.00019 -0.00019 0.96204 A56 1.77893 0.00000 0.00000 0.00019 0.00019 1.77912 A57 1.86979 0.00000 0.00000 0.00000 0.00000 1.86979 D1 0.00045 0.00000 0.00000 -0.00037 -0.00037 0.00008 D2 2.95192 0.00000 0.00000 -0.00023 -0.00023 2.95169 D3 -2.95119 0.00000 0.00000 -0.00033 -0.00033 -2.95152 D4 0.00028 0.00000 0.00000 -0.00019 -0.00019 0.00009 D5 0.61808 0.00000 0.00000 0.00025 0.00025 0.61833 D6 -2.95034 0.00000 0.00000 -0.00024 -0.00024 -2.95058 D7 -1.13623 0.00000 0.00000 -0.00005 -0.00005 -1.13628 D8 -1.23850 0.00000 0.00000 -0.00009 -0.00009 -1.23859 D9 -2.71495 0.00000 0.00000 0.00022 0.00022 -2.71473 D10 -0.00018 0.00000 0.00000 -0.00028 -0.00028 -0.00046 D11 1.81393 0.00000 0.00000 -0.00009 -0.00009 1.81384 D12 1.71166 0.00000 0.00000 -0.00012 -0.00012 1.71153 D13 -0.61845 0.00000 0.00000 0.00018 0.00018 -0.61827 D14 2.95090 0.00000 0.00000 -0.00021 -0.00021 2.95069 D15 1.13633 0.00000 0.00000 -0.00011 -0.00011 1.13621 D16 1.23861 0.00000 0.00000 -0.00013 -0.00013 1.23848 D17 2.71473 0.00000 0.00000 0.00005 0.00005 2.71478 D18 0.00089 0.00000 0.00000 -0.00034 -0.00034 0.00055 D19 -1.81367 0.00000 0.00000 -0.00025 -0.00025 -1.81392 D20 -1.71140 0.00000 0.00000 -0.00026 -0.00026 -1.71166 D21 0.58798 0.00000 0.00000 0.00012 0.00012 0.58810 D22 2.76243 0.00000 0.00000 0.00022 0.00022 2.76266 D23 -1.51616 0.00000 0.00000 0.00019 0.00019 -1.51597 D24 -2.96248 0.00000 0.00000 0.00050 0.00050 -2.96198 D25 -0.78803 0.00000 0.00000 0.00061 0.00061 -0.78743 D26 1.21656 0.00000 0.00000 0.00057 0.00057 1.21713 D27 -1.18962 0.00000 0.00000 0.00049 0.00049 -1.18913 D28 0.98483 0.00000 0.00000 0.00060 0.00060 0.98542 D29 2.98942 0.00000 0.00000 0.00056 0.00056 2.98998 D30 -1.63089 0.00000 0.00000 0.00055 0.00055 -1.63034 D31 0.54356 0.00000 0.00000 0.00065 0.00065 0.54422 D32 2.54816 0.00000 0.00000 0.00062 0.00062 2.54878 D33 -0.99928 0.00000 0.00000 -0.00004 -0.00004 -0.99932 D34 1.00665 0.00000 0.00000 -0.00009 -0.00009 1.00656 D35 1.11695 0.00000 0.00000 -0.00011 -0.00011 1.11684 D36 3.12288 0.00000 0.00000 -0.00016 -0.00016 3.12272 D37 -3.12886 0.00000 0.00000 -0.00007 -0.00007 -3.12893 D38 -1.12293 0.00000 0.00000 -0.00013 -0.00013 -1.12305 D39 -2.43985 0.00000 0.00000 -0.00014 -0.00014 -2.43999 D40 -0.28314 0.00000 0.00000 -0.00028 -0.00028 -0.28341 D41 1.75807 0.00000 0.00000 -0.00023 -0.00023 1.75784 D42 0.00054 0.00000 0.00000 -0.00019 -0.00019 0.00034 D43 2.18164 0.00000 0.00000 -0.00018 -0.00018 2.18145 D44 -2.08778 0.00000 0.00000 -0.00018 -0.00018 -2.08796 D45 -2.18035 0.00000 0.00000 -0.00031 -0.00031 -2.18065 D46 0.00075 0.00000 0.00000 -0.00030 -0.00030 0.00046 D47 2.01452 0.00000 0.00000 -0.00029 -0.00029 2.01423 D48 2.08899 0.00000 0.00000 -0.00026 -0.00026 2.08873 D49 -2.01310 0.00000 0.00000 -0.00025 -0.00025 -2.01335 D50 0.00067 0.00000 0.00000 -0.00025 -0.00025 0.00042 D51 -0.55477 0.00000 0.00000 -0.00060 -0.00060 -0.55536 D52 1.64312 0.00000 0.00000 -0.00050 -0.00050 1.64262 D53 -2.58425 0.00000 0.00000 -0.00055 -0.00055 -2.58480 D54 -0.58867 0.00000 0.00000 0.00005 0.00005 -0.58862 D55 2.96088 0.00000 0.00000 0.00054 0.00054 2.96142 D56 1.18814 0.00000 0.00000 0.00049 0.00049 1.18863 D57 1.62930 0.00000 0.00000 0.00050 0.00050 1.62980 D58 -2.76332 0.00000 0.00000 0.00005 0.00005 -2.76328 D59 0.78622 0.00000 0.00000 0.00054 0.00054 0.78676 D60 -0.98651 0.00000 0.00000 0.00049 0.00049 -0.98602 D61 -0.54536 0.00000 0.00000 0.00050 0.00050 -0.54486 D62 1.51536 0.00000 0.00000 0.00004 0.00004 1.51540 D63 -1.21828 0.00000 0.00000 0.00053 0.00053 -1.21775 D64 -2.99101 0.00000 0.00000 0.00048 0.00048 -2.99053 D65 -2.54986 0.00000 0.00000 0.00049 0.00049 -2.54937 D66 0.99941 0.00000 0.00000 -0.00008 -0.00008 0.99933 D67 -1.00646 0.00000 0.00000 -0.00003 -0.00003 -1.00648 D68 -1.11667 0.00000 0.00000 -0.00011 -0.00011 -1.11678 D69 -3.12254 0.00000 0.00000 -0.00005 -0.00005 -3.12259 D70 3.12904 0.00000 0.00000 -0.00010 -0.00010 3.12894 D71 1.12317 0.00000 0.00000 -0.00004 -0.00004 1.12313 D72 0.39357 0.00000 0.00000 0.00038 0.00038 0.39395 D73 -0.44121 0.00000 0.00000 0.00028 0.00028 -0.44093 D74 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D75 -1.80678 0.00000 0.00000 -0.00084 -0.00084 -1.80762 D76 1.91987 0.00000 0.00000 0.00003 0.00003 1.91990 D77 -1.92028 0.00000 0.00000 0.00031 0.00031 -1.91996 D78 2.55619 0.00000 0.00000 -0.00060 -0.00060 2.55560 D79 -0.00034 0.00000 0.00000 0.00027 0.00027 -0.00007 D80 1.80763 0.00000 0.00000 -0.00031 -0.00031 1.80731 D81 0.00091 0.00000 0.00000 -0.00122 -0.00122 -0.00031 D82 -2.55563 0.00000 0.00000 -0.00036 -0.00036 -2.55598 D83 -1.89209 0.00000 0.00000 0.00006 0.00006 -1.89203 D84 0.09651 0.00000 0.00000 -0.00013 -0.00013 0.09638 D85 2.77816 0.00000 0.00000 0.00037 0.00037 2.77853 D86 -1.22372 0.00000 0.00000 0.00017 0.00017 -1.22355 D87 2.51448 0.00000 0.00000 -0.00046 -0.00046 2.51401 D88 1.89229 0.00000 0.00000 -0.00022 -0.00022 1.89207 D89 -0.09596 0.00000 0.00000 -0.00030 -0.00030 -0.09626 D90 -2.77865 0.00000 0.00000 0.00039 0.00039 -2.77826 D91 1.88927 0.00000 0.00000 -0.00003 -0.00003 1.88924 D92 -0.15233 0.00000 0.00000 -0.00006 -0.00006 -0.15239 D93 -2.17518 0.00000 0.00000 -0.00005 -0.00005 -2.17524 D94 0.15213 0.00000 0.00000 0.00022 0.00022 0.15234 D95 -1.88953 0.00000 0.00000 0.00024 0.00024 -1.88929 D96 2.17498 0.00000 0.00000 0.00021 0.00021 2.17519 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.832639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1414 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3589 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1113 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5101 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1113 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R17 R(6,16) 2.1427 -DE/DX = 0.0 ! ! R18 R(6,20) 2.3595 -DE/DX = 0.0 ! ! R19 R(10,19) 2.3278 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3994 -DE/DX = 0.0 ! ! R21 R(15,18) 1.4115 -DE/DX = 0.0 ! ! R22 R(15,19) 1.0733 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0732 -DE/DX = 0.0 ! ! R24 R(16,22) 1.4114 -DE/DX = 0.0 ! ! R25 R(17,18) 1.453 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R28 R(17,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0439 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.145 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.89 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0429 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1467 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.8878 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0092 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1173 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.5497 -DE/DX = 0.0 ! ! A10 A(2,3,19) 124.0474 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.5055 -DE/DX = 0.0 ! ! A12 A(4,3,15) 95.2406 -DE/DX = 0.0 ! ! A13 A(4,3,19) 85.5599 -DE/DX = 0.0 ! ! A14 A(9,3,15) 98.1084 -DE/DX = 0.0 ! ! A15 A(9,3,19) 79.6385 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8077 -DE/DX = 0.0 ! ! A17 A(3,4,10) 111.0871 -DE/DX = 0.0 ! ! A18 A(3,4,14) 107.6487 -DE/DX = 0.0 ! ! A19 A(5,4,10) 110.4116 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.213 -DE/DX = 0.0 ! ! A21 A(10,4,14) 105.3452 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.8107 -DE/DX = 0.0 ! ! A23 A(4,5,11) 110.4157 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.2091 -DE/DX = 0.0 ! ! A25 A(6,5,11) 111.0923 -DE/DX = 0.0 ! ! A26 A(6,5,13) 107.6435 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.341 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.0089 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1301 -DE/DX = 0.0 ! ! A30 A(1,6,16) 97.5131 -DE/DX = 0.0 ! ! A31 A(1,6,20) 124.0008 -DE/DX = 0.0 ! ! A32 A(5,6,12) 115.5124 -DE/DX = 0.0 ! ! A33 A(5,6,16) 95.2368 -DE/DX = 0.0 ! ! A34 A(5,6,20) 85.5669 -DE/DX = 0.0 ! ! A35 A(12,6,16) 98.1026 -DE/DX = 0.0 ! ! A36 A(12,6,20) 79.6357 -DE/DX = 0.0 ! ! A37 A(4,10,19) 97.2728 -DE/DX = 0.0 ! ! A38 A(3,15,16) 107.8694 -DE/DX = 0.0 ! ! A39 A(3,15,18) 101.9291 -DE/DX = 0.0 ! ! A40 A(16,15,18) 109.2145 -DE/DX = 0.0 ! ! A41 A(16,15,19) 131.7488 -DE/DX = 0.0 ! ! A42 A(18,15,19) 111.5743 -DE/DX = 0.0 ! ! A43 A(6,16,15) 107.854 -DE/DX = 0.0 ! ! A44 A(6,16,22) 101.9189 -DE/DX = 0.0 ! ! A45 A(15,16,20) 131.7662 -DE/DX = 0.0 ! ! A46 A(15,16,22) 109.2209 -DE/DX = 0.0 ! ! A47 A(20,16,22) 111.5842 -DE/DX = 0.0 ! ! A48 A(18,17,21) 108.7158 -DE/DX = 0.0 ! ! A49 A(18,17,22) 106.4995 -DE/DX = 0.0 ! ! A50 A(18,17,23) 108.0657 -DE/DX = 0.0 ! ! A51 A(21,17,22) 108.711 -DE/DX = 0.0 ! ! A52 A(21,17,23) 116.3557 -DE/DX = 0.0 ! ! A53 A(22,17,23) 108.0658 -DE/DX = 0.0 ! ! A54 A(15,18,17) 107.1305 -DE/DX = 0.0 ! ! A55 A(3,19,10) 55.1314 -DE/DX = 0.0 ! ! A56 A(10,19,15) 101.9255 -DE/DX = 0.0 ! ! A57 A(16,22,17) 107.1311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0256 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.1326 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.0908 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0162 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 35.4133 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -169.0421 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.1013 -DE/DX = 0.0 ! ! D8 D(2,1,6,20) -70.9609 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -155.5551 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0105 -DE/DX = 0.0 ! ! D11 D(7,1,6,16) 103.9303 -DE/DX = 0.0 ! ! D12 D(7,1,6,20) 98.0707 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -35.4348 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 169.0739 -DE/DX = 0.0 ! ! D15 D(1,2,3,15) 65.1068 -DE/DX = 0.0 ! ! D16 D(1,2,3,19) 70.9669 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 155.5426 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0513 -DE/DX = 0.0 ! ! D19 D(8,2,3,15) -103.9159 -DE/DX = 0.0 ! ! D20 D(8,2,3,19) -98.0558 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 33.6889 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 158.2757 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -86.8696 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -169.7378 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -45.1509 -DE/DX = 0.0 ! ! D26 D(9,3,4,14) 69.7038 -DE/DX = 0.0 ! ! D27 D(15,3,4,5) -68.1604 -DE/DX = 0.0 ! ! D28 D(15,3,4,10) 56.4265 -DE/DX = 0.0 ! ! D29 D(15,3,4,14) 171.2812 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -93.4429 -DE/DX = 0.0 ! ! D31 D(19,3,4,10) 31.144 -DE/DX = 0.0 ! ! D32 D(19,3,4,14) 145.9987 -DE/DX = 0.0 ! ! D33 D(2,3,15,16) -57.2545 -DE/DX = 0.0 ! ! D34 D(2,3,15,18) 57.6768 -DE/DX = 0.0 ! ! D35 D(4,3,15,16) 63.9965 -DE/DX = 0.0 ! ! D36 D(4,3,15,18) 178.9277 -DE/DX = 0.0 ! ! D37 D(9,3,15,16) -179.2702 -DE/DX = 0.0 ! ! D38 D(9,3,15,18) -64.3389 -DE/DX = 0.0 ! ! D39 D(2,3,19,10) -139.7929 -DE/DX = 0.0 ! ! D40 D(4,3,19,10) -16.2225 -DE/DX = 0.0 ! ! D41 D(9,3,19,10) 100.7299 -DE/DX = 0.0 ! ! D42 D(3,4,5,6) 0.0309 -DE/DX = 0.0 ! ! D43 D(3,4,5,11) 124.9986 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) -119.6212 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) -124.9246 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) 0.0431 -DE/DX = 0.0 ! ! D47 D(10,4,5,13) 115.4233 -DE/DX = 0.0 ! ! D48 D(14,4,5,6) 119.6903 -DE/DX = 0.0 ! ! D49 D(14,4,5,11) -115.342 -DE/DX = 0.0 ! ! D50 D(14,4,5,13) 0.0381 -DE/DX = 0.0 ! ! D51 D(3,4,10,19) -31.7858 -DE/DX = 0.0 ! ! D52 D(5,4,10,19) 94.1438 -DE/DX = 0.0 ! ! D53 D(14,4,10,19) -148.0665 -DE/DX = 0.0 ! ! D54 D(4,5,6,1) -33.7282 -DE/DX = 0.0 ! ! D55 D(4,5,6,12) 169.646 -DE/DX = 0.0 ! ! D56 D(4,5,6,16) 68.0757 -DE/DX = 0.0 ! ! D57 D(4,5,6,20) 93.352 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -158.3268 -DE/DX = 0.0 ! ! D59 D(11,5,6,12) 45.0474 -DE/DX = 0.0 ! ! D60 D(11,5,6,16) -56.5229 -DE/DX = 0.0 ! ! D61 D(11,5,6,20) -31.2466 -DE/DX = 0.0 ! ! D62 D(13,5,6,1) 86.8236 -DE/DX = 0.0 ! ! D63 D(13,5,6,12) -69.8022 -DE/DX = 0.0 ! ! D64 D(13,5,6,16) -171.3725 -DE/DX = 0.0 ! ! D65 D(13,5,6,20) -146.0961 -DE/DX = 0.0 ! ! D66 D(1,6,16,15) 57.2623 -DE/DX = 0.0 ! ! D67 D(1,6,16,22) -57.6657 -DE/DX = 0.0 ! ! D68 D(5,6,16,15) -63.9806 -DE/DX = 0.0 ! ! D69 D(5,6,16,22) -178.9086 -DE/DX = 0.0 ! ! D70 D(12,6,16,15) 179.2808 -DE/DX = 0.0 ! ! D71 D(12,6,16,22) 64.3528 -DE/DX = 0.0 ! ! D72 D(4,10,19,3) 22.5499 -DE/DX = 0.0 ! ! D73 D(4,10,19,15) -25.2793 -DE/DX = 0.0 ! ! D74 D(3,15,16,6) -0.0035 -DE/DX = 0.0 ! ! D75 D(3,15,16,20) -103.5206 -DE/DX = 0.0 ! ! D76 D(3,15,16,22) 110.0006 -DE/DX = 0.0 ! ! D77 D(18,15,16,6) -110.0238 -DE/DX = 0.0 ! ! D78 D(18,15,16,20) 146.4591 -DE/DX = 0.0 ! ! D79 D(18,15,16,22) -0.0197 -DE/DX = 0.0 ! ! D80 D(19,15,16,6) 103.5694 -DE/DX = 0.0 ! ! D81 D(19,15,16,20) 0.0523 -DE/DX = 0.0 ! ! D82 D(19,15,16,22) -146.4265 -DE/DX = 0.0 ! ! D83 D(3,15,18,17) -108.4088 -DE/DX = 0.0 ! ! D84 D(16,15,18,17) 5.5295 -DE/DX = 0.0 ! ! D85 D(19,15,18,17) 159.1769 -DE/DX = 0.0 ! ! D86 D(16,15,19,10) -70.1137 -DE/DX = 0.0 ! ! D87 D(18,15,19,10) 144.0688 -DE/DX = 0.0 ! ! D88 D(6,16,22,17) 108.4205 -DE/DX = 0.0 ! ! D89 D(15,16,22,17) -5.4981 -DE/DX = 0.0 ! ! D90 D(20,16,22,17) -159.2049 -DE/DX = 0.0 ! ! D91 D(21,17,18,15) 108.2471 -DE/DX = 0.0 ! ! D92 D(22,17,18,15) -8.7279 -DE/DX = 0.0 ! ! D93 D(23,17,18,15) -124.6288 -DE/DX = 0.0 ! ! D94 D(18,17,22,16) 8.7162 -DE/DX = 0.0 ! ! D95 D(21,17,22,16) -108.262 -DE/DX = 0.0 ! ! D96 D(23,17,22,16) 124.6171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586354 0.675770 1.469633 2 6 0 -0.602259 -0.731692 1.436485 3 6 0 -1.003738 -1.352424 0.261274 4 6 0 -2.090454 -0.734685 -0.586037 5 6 0 -2.073539 0.807340 -0.549219 6 6 0 -0.973582 1.360032 0.325400 7 1 0 -0.115325 1.196510 2.298128 8 1 0 -0.143795 -1.301382 2.239408 9 1 0 -0.862042 -2.424841 0.133613 10 1 0 -2.035130 -1.096141 -1.629537 11 1 0 -2.010538 1.216955 -1.574305 12 1 0 -0.807308 2.433674 0.247803 13 1 0 -3.041593 1.174068 -0.145046 14 1 0 -3.066747 -1.099018 -0.199985 15 6 0 0.611856 -0.684952 -0.975582 16 6 0 0.628048 0.713932 -0.942926 17 6 0 2.406087 -0.035922 0.317238 18 8 0 1.735820 -1.178909 -0.279134 19 1 0 0.273688 -1.378515 -1.721575 20 1 0 0.305860 1.449387 -1.655027 21 1 0 2.244092 -0.059512 1.402819 22 8 0 1.762396 1.148838 -0.224484 23 1 0 3.450246 -0.039943 -0.019618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407943 0.000000 3 C 2.397481 1.388385 0.000000 4 C 2.911611 2.511041 1.510129 0.000000 5 C 2.510934 2.911409 2.542824 1.542557 0.000000 6 C 1.388319 2.397436 2.713382 2.542826 1.510077 7 H 1.086021 2.167371 3.381585 3.993626 3.477562 8 H 2.167382 1.086012 2.157573 3.477609 3.993377 9 H 3.387439 2.152142 1.089244 2.209869 3.518662 10 H 3.852723 3.403885 2.169013 1.105714 2.189019 11 H 3.403930 3.852964 3.314319 2.189055 1.105693 12 H 2.152189 3.387411 3.791215 3.518559 2.209876 13 H 2.980551 3.476134 3.271255 2.177722 1.111293 14 H 3.477046 2.981051 2.129080 1.111271 2.177758 15 C 3.044068 2.700801 2.141373 2.730696 3.101624 16 C 2.701235 3.043860 2.895282 3.100986 2.731722 17 C 3.284696 3.284350 3.655573 4.639294 4.639923 18 O 3.448262 2.934274 2.797736 3.864181 4.304573 19 H 3.891474 3.340510 2.358854 2.700580 3.414946 20 H 3.340364 3.890917 3.638325 3.413976 2.701218 21 H 2.925155 2.924837 3.677383 4.816606 4.817034 22 O 2.934357 3.447725 3.760821 4.303816 3.864774 23 H 4.361680 4.361370 4.651826 5.612740 5.613427 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.381582 2.498744 0.000000 9 H 3.791371 4.284495 2.492471 0.000000 10 H 3.313827 4.936441 4.311381 2.500056 0.000000 11 H 2.169016 4.311379 4.936716 4.183146 2.313886 12 H 1.089209 2.492638 4.284552 4.860166 4.182290 13 H 2.128984 3.812171 4.495632 4.216662 2.893186 14 H 3.271743 4.496766 3.812511 2.594190 1.762914 15 C 2.896226 3.845239 3.359636 2.535725 2.757402 16 C 2.142736 3.360047 3.845060 3.637472 3.292463 17 C 3.656626 3.435161 3.434825 4.052322 4.963708 18 O 3.761986 3.963790 3.144997 2.910600 4.006307 19 H 3.639427 4.789582 3.983671 2.413794 2.327841 20 H 2.359459 3.983563 4.789107 4.424124 3.458409 21 H 3.678228 2.818868 2.818533 4.105330 5.346168 22 O 2.798669 3.145104 3.963320 4.448268 4.629828 23 H 4.652872 4.428776 4.428494 4.930217 5.813496 11 12 13 14 15 11 H 0.000000 12 H 2.499650 0.000000 13 H 1.762865 2.594797 0.000000 14 H 2.892761 4.217286 2.273889 0.000000 15 C 3.294340 3.638204 4.182515 3.782212 0.000000 16 C 2.759313 2.536848 3.783464 4.182136 1.399359 17 C 4.965301 4.053348 5.599553 5.599072 2.304753 18 O 4.631720 4.449260 5.327114 4.803884 1.411498 19 H 3.460613 4.424906 4.471265 3.681286 1.073263 20 H 2.329430 2.414275 3.682565 4.470570 2.260682 21 H 5.347384 4.106224 5.644118 5.643985 2.951636 22 O 4.007704 2.911569 4.804712 5.326733 2.291435 23 H 5.815239 4.931233 6.605568 6.604951 3.063717 16 17 18 19 20 16 C 0.000000 17 C 2.304716 0.000000 18 O 2.291424 1.453043 0.000000 19 H 2.260575 3.241363 2.063566 0.000000 20 H 1.073213 3.241439 3.293297 2.828868 0.000000 21 H 2.951666 1.097855 2.083352 3.922257 3.922236 22 O 1.411400 1.453085 2.328540 3.293182 2.063560 23 H 3.063597 1.097158 2.074572 3.844340 3.844454 21 22 23 21 H 0.000000 22 O 2.083327 0.000000 23 H 1.865078 2.074610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600650 0.705018 1.452137 2 6 0 -0.600143 -0.702924 1.453013 3 6 0 -0.989925 -1.356512 0.291760 4 6 0 -2.080473 -0.772139 -0.574093 5 6 0 -2.081541 0.770418 -0.574553 6 6 0 -0.991398 1.356870 0.290314 7 1 0 -0.138843 1.251082 2.269444 8 1 0 -0.138186 -1.247662 2.271107 9 1 0 -0.835343 -2.429975 0.190598 10 1 0 -2.016988 -1.158035 -1.608336 11 1 0 -2.019371 1.155850 -1.609026 12 1 0 -0.837262 2.430189 0.187339 13 1 0 -3.055308 1.135494 -0.182802 14 1 0 -3.053952 -1.138395 -0.182789 15 6 0 0.622548 -0.700331 -0.955170 16 6 0 0.622429 0.699027 -0.956330 17 6 0 2.404202 0.000623 0.327896 18 8 0 1.749485 -1.164177 -0.243000 19 1 0 0.295277 -1.415613 -1.685347 20 1 0 0.294474 1.413254 -1.687159 21 1 0 2.238348 0.001386 1.413150 22 8 0 1.748919 1.164362 -0.244619 23 1 0 3.449616 0.000638 -0.005070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533519 1.0814036 0.9942572 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174340 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264575 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867950 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870741 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870741 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867936 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857813 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857824 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993835 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993918 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786545 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425927 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825330 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825305 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873666 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425804 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871914 Mulliken charges: 1 1 C -0.174340 2 C -0.174568 3 C -0.096572 4 C -0.264575 5 C -0.264530 6 C -0.096794 7 H 0.143306 8 H 0.143319 9 H 0.132050 10 H 0.129259 11 H 0.129259 12 H 0.132064 13 H 0.142187 14 H 0.142176 15 C 0.006165 16 C 0.006082 17 C 0.213455 18 O -0.425927 19 H 0.174670 20 H 0.174695 21 H 0.126334 22 O -0.425804 23 H 0.128086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031033 2 C -0.031249 3 C 0.035478 4 C 0.006861 5 C 0.006916 6 C 0.035271 15 C 0.180835 16 C 0.180777 17 C 0.467876 18 O -0.425927 22 O -0.425804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1526 Y= -0.0006 Z= -0.8212 Tot= 1.4152 N-N= 3.821402788917D+02 E-N=-6.880731494481D+02 KE=-3.752887511134D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C9H12O2|GCF14|02-Mar-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.5863543216,0.6757702084,1.469 6331044|C,-0.6022591711,-0.7316923477,1.4364846342|C,-1.0037382534,-1. 3524243353,0.2612742437|C,-2.0904539574,-0.7346849798,-0.5860368911|C, -2.0735393162,0.8073399648,-0.5492185492|C,-0.9735816816,1.3600323164, 0.3254002696|H,-0.115325448,1.1965099999,2.2981275898|H,-0.1437952802, -1.3013821172,2.2394082938|H,-0.8620415751,-2.4248412987,0.133613033|H ,-2.035129527,-1.0961407723,-1.629537175|H,-2.0105384074,1.2169551529, -1.5743051803|H,-0.8073075262,2.433674415,0.2478030301|H,-3.0415929235 ,1.1740676531,-0.1450463979|H,-3.0667474557,-1.0990180944,-0.199984570 7|C,0.6118561488,-0.6849517719,-0.9755817857|C,0.628048088,0.713932219 1,-0.9429264139|C,2.406086802,-0.0359223821,0.3172378799|O,1.735819673 4,-1.1789085682,-0.2791343368|H,0.2736881809,-1.3785150648,-1.72157507 21|H,0.3058603028,1.4493871591,-1.6550268727|H,2.2440918057,-0.0595116 539,1.4028186964|O,1.7623961343,1.1488380142,-0.2244836263|H,3.4502457 086,-0.0399427167,-0.0196179033||Version=EM64W-G09RevD.01|State=1-A|HF =-0.0061537|RMSD=8.585e-009|RMSF=1.259e-005|Dipole=-0.4545725,0.012822 5,-0.321249|PG=C01 [X(C9H12O2)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:11:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5863543216,0.6757702084,1.4696331044 C,0,-0.6022591711,-0.7316923477,1.4364846342 C,0,-1.0037382534,-1.3524243353,0.2612742437 C,0,-2.0904539574,-0.7346849798,-0.5860368911 C,0,-2.0735393162,0.8073399648,-0.5492185492 C,0,-0.9735816816,1.3600323164,0.3254002696 H,0,-0.115325448,1.1965099999,2.2981275898 H,0,-0.1437952802,-1.3013821172,2.2394082938 H,0,-0.8620415751,-2.4248412987,0.133613033 H,0,-2.035129527,-1.0961407723,-1.629537175 H,0,-2.0105384074,1.2169551529,-1.5743051803 H,0,-0.8073075262,2.433674415,0.2478030301 H,0,-3.0415929235,1.1740676531,-0.1450463979 H,0,-3.0667474557,-1.0990180944,-0.1999845707 C,0,0.6118561488,-0.6849517719,-0.9755817857 C,0,0.628048088,0.7139322191,-0.9429264139 C,0,2.406086802,-0.0359223821,0.3172378799 O,0,1.7358196734,-1.1789085682,-0.2791343368 H,0,0.2736881809,-1.3785150648,-1.7215750721 H,0,0.3058603028,1.4493871591,-1.6550268727 H,0,2.2440918057,-0.0595116539,1.4028186964 O,0,1.7623961343,1.1488380142,-0.2244836263 H,0,3.4502457086,-0.0399427167,-0.0196179033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3589 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(6,16) 2.1427 calculate D2E/DX2 analytically ! ! R18 R(6,20) 2.3595 calculate D2E/DX2 analytically ! ! R19 R(10,19) 2.3278 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(15,19) 1.0733 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0732 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.453 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0439 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.145 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.89 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0429 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1467 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8878 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0092 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1173 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.5497 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 124.0474 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 115.5055 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 95.2406 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 85.5599 calculate D2E/DX2 analytically ! ! A14 A(9,3,15) 98.1084 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 79.6385 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8077 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 111.0871 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 107.6487 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 110.4116 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.213 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 105.3452 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.8107 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 110.4157 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.2091 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 111.0923 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 107.6435 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.341 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.0089 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1301 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 97.5131 calculate D2E/DX2 analytically ! ! A31 A(1,6,20) 124.0008 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 115.5124 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 95.2368 calculate D2E/DX2 analytically ! ! A34 A(5,6,20) 85.5669 calculate D2E/DX2 analytically ! ! A35 A(12,6,16) 98.1026 calculate D2E/DX2 analytically ! ! A36 A(12,6,20) 79.6357 calculate D2E/DX2 analytically ! ! A37 A(4,10,19) 97.2728 calculate D2E/DX2 analytically ! ! A38 A(3,15,16) 107.8694 calculate D2E/DX2 analytically ! ! A39 A(3,15,18) 101.9291 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 109.2145 calculate D2E/DX2 analytically ! ! A41 A(16,15,19) 131.7488 calculate D2E/DX2 analytically ! ! A42 A(18,15,19) 111.5743 calculate D2E/DX2 analytically ! ! A43 A(6,16,15) 107.854 calculate D2E/DX2 analytically ! ! A44 A(6,16,22) 101.9189 calculate D2E/DX2 analytically ! ! A45 A(15,16,20) 131.7662 calculate D2E/DX2 analytically ! ! A46 A(15,16,22) 109.2209 calculate D2E/DX2 analytically ! ! A47 A(20,16,22) 111.5842 calculate D2E/DX2 analytically ! ! A48 A(18,17,21) 108.7158 calculate D2E/DX2 analytically ! ! A49 A(18,17,22) 106.4995 calculate D2E/DX2 analytically ! ! A50 A(18,17,23) 108.0657 calculate D2E/DX2 analytically ! ! A51 A(21,17,22) 108.711 calculate D2E/DX2 analytically ! ! A52 A(21,17,23) 116.3557 calculate D2E/DX2 analytically ! ! A53 A(22,17,23) 108.0658 calculate D2E/DX2 analytically ! ! A54 A(15,18,17) 107.1305 calculate D2E/DX2 analytically ! ! A55 A(3,19,10) 55.1314 calculate D2E/DX2 analytically ! ! A56 A(10,19,15) 101.9255 calculate D2E/DX2 analytically ! ! A57 A(16,22,17) 107.1311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0256 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1326 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.0908 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0162 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4133 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0421 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.1013 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,20) -70.9609 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -155.5551 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0105 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,16) 103.9303 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,20) 98.0707 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -35.4348 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 169.0739 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,15) 65.1068 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,19) 70.9669 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 155.5426 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0513 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,15) -103.9159 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,19) -98.0558 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 33.6889 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 158.2757 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,14) -86.8696 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) -169.7378 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -45.1509 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,14) 69.7038 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,5) -68.1604 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,10) 56.4265 calculate D2E/DX2 analytically ! ! D29 D(15,3,4,14) 171.2812 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -93.4429 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,10) 31.144 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,14) 145.9987 calculate D2E/DX2 analytically ! ! D33 D(2,3,15,16) -57.2545 calculate D2E/DX2 analytically ! ! D34 D(2,3,15,18) 57.6768 calculate D2E/DX2 analytically ! ! D35 D(4,3,15,16) 63.9965 calculate D2E/DX2 analytically ! ! D36 D(4,3,15,18) 178.9277 calculate D2E/DX2 analytically ! ! D37 D(9,3,15,16) -179.2702 calculate D2E/DX2 analytically ! ! D38 D(9,3,15,18) -64.3389 calculate D2E/DX2 analytically ! ! D39 D(2,3,19,10) -139.7929 calculate D2E/DX2 analytically ! ! D40 D(4,3,19,10) -16.2225 calculate D2E/DX2 analytically ! ! D41 D(9,3,19,10) 100.7299 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,6) 0.0309 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,11) 124.9986 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,13) -119.6212 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) -124.9246 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 0.0431 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,13) 115.4233 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,6) 119.6903 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,11) -115.342 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,13) 0.0381 calculate D2E/DX2 analytically ! ! D51 D(3,4,10,19) -31.7858 calculate D2E/DX2 analytically ! ! D52 D(5,4,10,19) 94.1438 calculate D2E/DX2 analytically ! ! D53 D(14,4,10,19) -148.0665 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,1) -33.7282 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,12) 169.646 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,16) 68.0757 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,20) 93.352 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -158.3268 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,12) 45.0474 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,16) -56.5229 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,20) -31.2466 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,1) 86.8236 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,12) -69.8022 calculate D2E/DX2 analytically ! ! D64 D(13,5,6,16) -171.3725 calculate D2E/DX2 analytically ! ! D65 D(13,5,6,20) -146.0961 calculate D2E/DX2 analytically ! ! D66 D(1,6,16,15) 57.2623 calculate D2E/DX2 analytically ! ! D67 D(1,6,16,22) -57.6657 calculate D2E/DX2 analytically ! ! D68 D(5,6,16,15) -63.9806 calculate D2E/DX2 analytically ! ! D69 D(5,6,16,22) -178.9086 calculate D2E/DX2 analytically ! ! D70 D(12,6,16,15) 179.2808 calculate D2E/DX2 analytically ! ! D71 D(12,6,16,22) 64.3528 calculate D2E/DX2 analytically ! ! D72 D(4,10,19,3) 22.5499 calculate D2E/DX2 analytically ! ! D73 D(4,10,19,15) -25.2793 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,6) -0.0035 calculate D2E/DX2 analytically ! ! D75 D(3,15,16,20) -103.5206 calculate D2E/DX2 analytically ! ! D76 D(3,15,16,22) 110.0006 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,6) -110.0238 calculate D2E/DX2 analytically ! ! D78 D(18,15,16,20) 146.4591 calculate D2E/DX2 analytically ! ! D79 D(18,15,16,22) -0.0197 calculate D2E/DX2 analytically ! ! D80 D(19,15,16,6) 103.5694 calculate D2E/DX2 analytically ! ! D81 D(19,15,16,20) 0.0523 calculate D2E/DX2 analytically ! ! D82 D(19,15,16,22) -146.4265 calculate D2E/DX2 analytically ! ! D83 D(3,15,18,17) -108.4088 calculate D2E/DX2 analytically ! ! D84 D(16,15,18,17) 5.5295 calculate D2E/DX2 analytically ! ! D85 D(19,15,18,17) 159.1769 calculate D2E/DX2 analytically ! ! D86 D(16,15,19,10) -70.1137 calculate D2E/DX2 analytically ! ! D87 D(18,15,19,10) 144.0688 calculate D2E/DX2 analytically ! ! D88 D(6,16,22,17) 108.4205 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -5.4981 calculate D2E/DX2 analytically ! ! D90 D(20,16,22,17) -159.2049 calculate D2E/DX2 analytically ! ! D91 D(21,17,18,15) 108.2471 calculate D2E/DX2 analytically ! ! D92 D(22,17,18,15) -8.7279 calculate D2E/DX2 analytically ! ! D93 D(23,17,18,15) -124.6288 calculate D2E/DX2 analytically ! ! D94 D(18,17,22,16) 8.7162 calculate D2E/DX2 analytically ! ! D95 D(21,17,22,16) -108.262 calculate D2E/DX2 analytically ! ! D96 D(23,17,22,16) 124.6171 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586354 0.675770 1.469633 2 6 0 -0.602259 -0.731692 1.436485 3 6 0 -1.003738 -1.352424 0.261274 4 6 0 -2.090454 -0.734685 -0.586037 5 6 0 -2.073539 0.807340 -0.549219 6 6 0 -0.973582 1.360032 0.325400 7 1 0 -0.115325 1.196510 2.298128 8 1 0 -0.143795 -1.301382 2.239408 9 1 0 -0.862042 -2.424841 0.133613 10 1 0 -2.035130 -1.096141 -1.629537 11 1 0 -2.010538 1.216955 -1.574305 12 1 0 -0.807308 2.433674 0.247803 13 1 0 -3.041593 1.174068 -0.145046 14 1 0 -3.066747 -1.099018 -0.199985 15 6 0 0.611856 -0.684952 -0.975582 16 6 0 0.628048 0.713932 -0.942926 17 6 0 2.406087 -0.035922 0.317238 18 8 0 1.735820 -1.178909 -0.279134 19 1 0 0.273688 -1.378515 -1.721575 20 1 0 0.305860 1.449387 -1.655027 21 1 0 2.244092 -0.059512 1.402819 22 8 0 1.762396 1.148838 -0.224484 23 1 0 3.450246 -0.039943 -0.019618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407943 0.000000 3 C 2.397481 1.388385 0.000000 4 C 2.911611 2.511041 1.510129 0.000000 5 C 2.510934 2.911409 2.542824 1.542557 0.000000 6 C 1.388319 2.397436 2.713382 2.542826 1.510077 7 H 1.086021 2.167371 3.381585 3.993626 3.477562 8 H 2.167382 1.086012 2.157573 3.477609 3.993377 9 H 3.387439 2.152142 1.089244 2.209869 3.518662 10 H 3.852723 3.403885 2.169013 1.105714 2.189019 11 H 3.403930 3.852964 3.314319 2.189055 1.105693 12 H 2.152189 3.387411 3.791215 3.518559 2.209876 13 H 2.980551 3.476134 3.271255 2.177722 1.111293 14 H 3.477046 2.981051 2.129080 1.111271 2.177758 15 C 3.044068 2.700801 2.141373 2.730696 3.101624 16 C 2.701235 3.043860 2.895282 3.100986 2.731722 17 C 3.284696 3.284350 3.655573 4.639294 4.639923 18 O 3.448262 2.934274 2.797736 3.864181 4.304573 19 H 3.891474 3.340510 2.358854 2.700580 3.414946 20 H 3.340364 3.890917 3.638325 3.413976 2.701218 21 H 2.925155 2.924837 3.677383 4.816606 4.817034 22 O 2.934357 3.447725 3.760821 4.303816 3.864774 23 H 4.361680 4.361370 4.651826 5.612740 5.613427 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.381582 2.498744 0.000000 9 H 3.791371 4.284495 2.492471 0.000000 10 H 3.313827 4.936441 4.311381 2.500056 0.000000 11 H 2.169016 4.311379 4.936716 4.183146 2.313886 12 H 1.089209 2.492638 4.284552 4.860166 4.182290 13 H 2.128984 3.812171 4.495632 4.216662 2.893186 14 H 3.271743 4.496766 3.812511 2.594190 1.762914 15 C 2.896226 3.845239 3.359636 2.535725 2.757402 16 C 2.142736 3.360047 3.845060 3.637472 3.292463 17 C 3.656626 3.435161 3.434825 4.052322 4.963708 18 O 3.761986 3.963790 3.144997 2.910600 4.006307 19 H 3.639427 4.789582 3.983671 2.413794 2.327841 20 H 2.359459 3.983563 4.789107 4.424124 3.458409 21 H 3.678228 2.818868 2.818533 4.105330 5.346168 22 O 2.798669 3.145104 3.963320 4.448268 4.629828 23 H 4.652872 4.428776 4.428494 4.930217 5.813496 11 12 13 14 15 11 H 0.000000 12 H 2.499650 0.000000 13 H 1.762865 2.594797 0.000000 14 H 2.892761 4.217286 2.273889 0.000000 15 C 3.294340 3.638204 4.182515 3.782212 0.000000 16 C 2.759313 2.536848 3.783464 4.182136 1.399359 17 C 4.965301 4.053348 5.599553 5.599072 2.304753 18 O 4.631720 4.449260 5.327114 4.803884 1.411498 19 H 3.460613 4.424906 4.471265 3.681286 1.073263 20 H 2.329430 2.414275 3.682565 4.470570 2.260682 21 H 5.347384 4.106224 5.644118 5.643985 2.951636 22 O 4.007704 2.911569 4.804712 5.326733 2.291435 23 H 5.815239 4.931233 6.605568 6.604951 3.063717 16 17 18 19 20 16 C 0.000000 17 C 2.304716 0.000000 18 O 2.291424 1.453043 0.000000 19 H 2.260575 3.241363 2.063566 0.000000 20 H 1.073213 3.241439 3.293297 2.828868 0.000000 21 H 2.951666 1.097855 2.083352 3.922257 3.922236 22 O 1.411400 1.453085 2.328540 3.293182 2.063560 23 H 3.063597 1.097158 2.074572 3.844340 3.844454 21 22 23 21 H 0.000000 22 O 2.083327 0.000000 23 H 1.865078 2.074610 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600650 0.705018 1.452137 2 6 0 -0.600143 -0.702924 1.453013 3 6 0 -0.989925 -1.356512 0.291760 4 6 0 -2.080473 -0.772139 -0.574093 5 6 0 -2.081541 0.770418 -0.574553 6 6 0 -0.991398 1.356870 0.290314 7 1 0 -0.138843 1.251082 2.269444 8 1 0 -0.138186 -1.247662 2.271107 9 1 0 -0.835343 -2.429975 0.190598 10 1 0 -2.016988 -1.158035 -1.608336 11 1 0 -2.019371 1.155850 -1.609026 12 1 0 -0.837262 2.430189 0.187339 13 1 0 -3.055308 1.135494 -0.182802 14 1 0 -3.053952 -1.138395 -0.182789 15 6 0 0.622548 -0.700331 -0.955170 16 6 0 0.622429 0.699027 -0.956330 17 6 0 2.404202 0.000623 0.327896 18 8 0 1.749485 -1.164177 -0.243000 19 1 0 0.295277 -1.415613 -1.685347 20 1 0 0.294474 1.413254 -1.687159 21 1 0 2.238348 0.001386 1.413150 22 8 0 1.748919 1.164362 -0.244619 23 1 0 3.449616 0.000638 -0.005070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533519 1.0814036 0.9942572 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 382.1402788917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\Exercise 1\New folder\GOOD FILES\endo pm6 opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615372871266E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.96D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.56D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.42D-07 Max=1.86D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.52D-08 Max=3.91D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=7.21D-09 Max=1.43D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174340 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264575 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867950 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870741 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870741 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867936 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857813 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857824 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993835 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993918 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786544 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425927 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825330 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825305 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873666 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425804 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871914 Mulliken charges: 1 1 C -0.174340 2 C -0.174568 3 C -0.096572 4 C -0.264575 5 C -0.264530 6 C -0.096794 7 H 0.143306 8 H 0.143319 9 H 0.132050 10 H 0.129259 11 H 0.129259 12 H 0.132064 13 H 0.142187 14 H 0.142176 15 C 0.006165 16 C 0.006082 17 C 0.213456 18 O -0.425927 19 H 0.174670 20 H 0.174695 21 H 0.126334 22 O -0.425804 23 H 0.128086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031033 2 C -0.031249 3 C 0.035478 4 C 0.006861 5 C 0.006916 6 C 0.035271 15 C 0.180835 16 C 0.180777 17 C 0.467876 18 O -0.425927 22 O -0.425804 APT charges: 1 1 C -0.220278 2 C -0.220840 3 C -0.033645 4 C -0.275284 5 C -0.275306 6 C -0.033934 7 H 0.156474 8 H 0.156532 9 H 0.124040 10 H 0.120243 11 H 0.120287 12 H 0.123955 13 H 0.137808 14 H 0.137799 15 C 0.147220 16 C 0.147853 17 C 0.387603 18 O -0.592302 19 H 0.160060 20 H 0.159889 21 H 0.060238 22 O -0.592575 23 H 0.104218 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063804 2 C -0.064308 3 C 0.090395 4 C -0.017242 5 C -0.017210 6 C 0.090021 15 C 0.307280 16 C 0.307742 17 C 0.552059 18 O -0.592302 22 O -0.592575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1526 Y= -0.0006 Z= -0.8212 Tot= 1.4152 N-N= 3.821402788917D+02 E-N=-6.880731494552D+02 KE=-3.752887510858D+01 Exact polarizability: 83.324 -0.008 86.561 -2.892 -0.014 76.883 Approx polarizability: 57.125 -0.009 83.075 -0.854 -0.021 68.590 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 --- -935.7170 -2.9176 -1.5865 -0.0186 0.0570 0.6120 Low frequencies --- 3.8429 77.0572 127.3043 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4013241 6.6497926 9.7360804 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 -- -935.7170 77.0571 127.3043 Red. masses -- 6.6527 3.9364 4.6102 Frc consts -- 3.4319 0.0138 0.0440 IR Inten -- 0.6366 0.0853 0.2466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.06 0.09 -0.12 0.01 -0.05 0.04 0.05 2 6 0.03 0.11 0.06 -0.09 -0.12 -0.01 0.05 0.04 -0.05 3 6 0.23 0.07 -0.24 -0.16 -0.06 -0.01 0.20 0.10 -0.16 4 6 -0.01 0.00 0.00 -0.03 0.08 -0.08 0.12 0.06 -0.12 5 6 -0.01 0.00 0.00 0.03 0.08 0.08 -0.13 0.06 0.12 6 6 0.23 -0.07 -0.24 0.16 -0.06 0.01 -0.20 0.10 0.16 7 1 -0.20 0.05 0.08 0.16 -0.19 0.01 -0.05 0.01 0.08 8 1 -0.20 -0.05 0.08 -0.16 -0.19 -0.01 0.05 0.01 -0.08 9 1 0.03 0.02 0.00 -0.26 -0.07 -0.04 0.18 0.09 -0.14 10 1 -0.07 0.01 -0.01 0.09 0.18 -0.11 0.22 0.23 -0.17 11 1 -0.07 -0.01 -0.01 -0.09 0.18 0.11 -0.22 0.23 0.17 12 1 0.03 -0.02 0.00 0.26 -0.07 0.04 -0.18 0.09 0.14 13 1 0.03 0.02 0.06 0.09 0.07 0.24 -0.17 -0.16 0.20 14 1 0.03 -0.02 0.06 -0.09 0.07 -0.25 0.17 -0.16 -0.20 15 6 -0.24 -0.13 0.22 0.05 -0.07 0.05 -0.04 -0.12 0.08 16 6 -0.24 0.13 0.22 -0.05 -0.07 -0.05 0.04 -0.12 -0.08 17 6 -0.02 0.00 -0.01 0.00 0.17 0.00 0.00 -0.02 0.00 18 8 0.00 0.01 -0.01 0.03 0.06 0.16 0.01 -0.06 0.11 19 1 0.28 0.13 -0.30 0.08 -0.18 0.15 0.16 -0.12 -0.03 20 1 0.28 -0.13 -0.30 -0.08 -0.18 -0.15 -0.16 -0.12 0.03 21 1 0.00 0.00 -0.01 0.00 0.30 0.00 0.00 0.11 0.00 22 8 0.00 -0.01 -0.01 -0.03 0.06 -0.16 -0.01 -0.06 -0.11 23 1 -0.02 0.00 -0.01 0.00 0.15 0.00 0.00 -0.04 0.00 4 5 6 A A A Frequencies -- 158.5226 182.4735 203.9411 Red. masses -- 2.9464 2.2881 3.5237 Frc consts -- 0.0436 0.0449 0.0863 IR Inten -- 3.2385 0.0944 7.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 2 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 3 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 4 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 5 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 6 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 7 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 8 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 9 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 10 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 11 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.16 0.00 -0.02 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 13 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 14 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 15 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 16 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 17 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 18 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 19 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 20 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 21 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 22 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 23 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 7 8 9 A A A Frequencies -- 224.7280 256.3712 359.3645 Red. masses -- 4.4940 4.4618 2.9001 Frc consts -- 0.1337 0.1728 0.2207 IR Inten -- 0.0085 6.4176 2.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 3 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 4 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 5 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 6 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 7 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 8 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 9 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 10 1 -0.28 0.00 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 11 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 12 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 13 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 14 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 15 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 16 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 17 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 18 8 0.24 -0.02 -0.12 -0.20 -0.01 0.06 0.03 0.01 -0.04 19 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 20 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 21 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 22 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 23 1 0.00 0.29 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 10 11 12 A A A Frequencies -- 456.2622 527.2004 535.0612 Red. masses -- 2.4995 5.0227 4.4464 Frc consts -- 0.3066 0.8225 0.7500 IR Inten -- 0.5456 1.1883 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.08 -0.02 -0.14 -0.17 -0.12 -0.10 -0.06 2 6 -0.19 -0.02 0.08 0.02 -0.14 0.17 0.13 -0.10 0.06 3 6 0.07 0.02 -0.05 0.11 -0.03 0.11 0.00 -0.05 0.08 4 6 0.00 -0.03 0.01 0.16 0.18 0.12 0.06 0.09 0.03 5 6 0.00 -0.03 -0.01 -0.16 0.18 -0.12 -0.06 0.09 -0.04 6 6 -0.07 0.02 0.05 -0.11 -0.03 -0.11 0.00 -0.05 -0.08 7 1 0.56 -0.08 -0.25 0.12 -0.04 -0.30 -0.28 -0.02 -0.01 8 1 -0.56 -0.08 0.25 -0.12 -0.04 0.30 0.28 -0.02 0.01 9 1 0.08 0.01 -0.02 0.06 -0.01 -0.08 -0.17 -0.07 0.05 10 1 -0.12 -0.05 0.01 0.19 0.13 0.14 0.20 0.11 0.03 11 1 0.12 -0.05 -0.01 -0.19 0.13 -0.14 -0.20 0.11 -0.03 12 1 -0.08 0.01 0.02 -0.06 -0.01 0.08 0.17 -0.07 -0.05 13 1 -0.05 -0.02 -0.14 -0.19 0.14 -0.17 -0.02 0.06 0.09 14 1 0.05 -0.02 0.14 0.19 0.14 0.17 0.02 0.06 -0.09 15 6 -0.09 0.01 0.08 0.12 0.01 -0.13 -0.21 0.01 0.23 16 6 0.09 0.01 -0.08 -0.12 0.01 0.13 0.21 0.01 -0.23 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.02 0.02 -0.03 -0.02 -0.03 0.05 0.01 0.05 -0.08 19 1 -0.02 0.03 0.01 0.13 0.05 -0.15 -0.28 -0.05 0.29 20 1 0.02 0.03 -0.01 -0.14 0.05 0.16 0.28 -0.05 -0.29 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.01 0.05 0.08 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 13 14 15 A A A Frequencies -- 569.9075 695.6789 769.1288 Red. masses -- 5.8608 6.8221 1.2592 Frc consts -- 1.1215 1.9453 0.4389 IR Inten -- 3.3545 0.4112 16.3904 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 -0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 4 6 -0.15 0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 5 6 -0.15 -0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 6 6 -0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 7 1 0.10 0.19 0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 8 1 0.10 -0.19 0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 9 1 -0.03 0.33 -0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 10 1 0.07 -0.04 -0.08 0.03 0.01 0.00 0.36 0.26 -0.02 11 1 0.07 0.04 -0.08 0.02 -0.01 0.00 0.36 -0.26 -0.02 12 1 -0.03 -0.33 -0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 13 1 -0.13 0.12 -0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 14 1 -0.13 -0.12 -0.23 0.00 0.00 -0.02 -0.09 -0.25 -0.35 15 6 0.06 0.00 -0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 16 6 0.06 0.00 -0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 17 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 18 8 0.01 0.00 0.01 0.00 0.37 0.00 0.01 -0.01 0.00 19 1 0.12 -0.02 -0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 20 1 0.12 0.02 -0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 21 1 0.02 0.00 0.01 0.43 0.00 0.22 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 -0.37 0.00 0.01 0.01 0.00 23 1 0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1809 788.6944 824.1049 Red. masses -- 5.5414 1.1473 2.2551 Frc consts -- 1.9771 0.4205 0.9024 IR Inten -- 1.1524 50.0884 16.0156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 2 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 3 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 4 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 5 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 6 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 7 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 8 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 9 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 10 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.11 -0.05 0.00 11 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.10 -0.05 0.00 12 1 -0.28 0.13 0.24 0.40 -0.09 -0.25 -0.21 0.16 0.19 13 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 14 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 15 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 16 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 19 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 20 1 -0.16 0.26 -0.14 -0.11 0.01 0.10 -0.26 0.10 0.36 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.16 -0.14 -0.09 -0.01 -0.01 -0.01 0.01 0.03 0.01 23 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 860.8526 862.2214 931.7378 Red. masses -- 1.3621 1.1647 1.6623 Frc consts -- 0.5947 0.5102 0.8502 IR Inten -- 18.4353 14.0806 1.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 -0.04 -0.01 0.04 -0.11 -0.04 -0.03 2 6 0.00 0.04 -0.04 -0.05 0.01 0.03 0.11 -0.04 0.03 3 6 0.00 -0.07 0.00 -0.03 -0.03 0.02 0.01 0.08 -0.01 4 6 0.02 0.02 0.02 0.02 -0.01 -0.01 -0.02 -0.03 -0.06 5 6 -0.02 0.02 -0.01 0.02 0.01 -0.02 0.02 -0.03 0.06 6 6 0.01 -0.08 -0.01 -0.03 0.02 0.02 -0.01 0.08 0.01 7 1 -0.03 0.06 0.04 0.35 -0.04 -0.15 0.26 -0.07 -0.21 8 1 -0.06 0.05 0.00 0.35 0.06 -0.15 -0.26 -0.07 0.21 9 1 -0.17 -0.10 0.13 -0.12 -0.05 0.12 -0.48 -0.03 0.26 10 1 0.03 0.03 0.01 -0.08 -0.11 0.03 -0.16 -0.07 -0.05 11 1 -0.01 0.00 -0.02 -0.08 0.12 0.03 0.16 -0.07 0.05 12 1 0.19 -0.11 -0.15 -0.08 0.03 0.09 0.49 -0.03 -0.27 13 1 -0.01 0.07 -0.04 -0.01 -0.13 0.08 -0.04 -0.06 -0.08 14 1 0.01 0.04 0.02 -0.01 0.15 0.08 0.04 -0.06 0.08 15 6 -0.06 0.01 0.03 -0.01 -0.02 -0.01 0.01 0.02 -0.01 16 6 0.06 0.01 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 19 1 0.35 0.23 -0.38 0.39 0.19 -0.40 0.04 0.01 -0.02 20 1 -0.44 0.28 0.47 0.31 -0.13 -0.31 -0.04 0.01 0.01 21 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 0.06 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5744 958.4759 970.0524 Red. masses -- 1.4369 1.4857 2.0526 Frc consts -- 0.7570 0.8042 1.1380 IR Inten -- 0.0793 0.0000 56.4659 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 -0.01 2 6 0.06 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 0.01 3 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 4 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 -0.01 5 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 0.01 6 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 7 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 -0.02 0.00 0.00 8 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 0.02 0.00 0.00 9 1 0.46 0.05 -0.22 0.22 0.02 -0.16 -0.03 -0.01 0.03 10 1 -0.05 -0.16 0.00 0.18 0.05 0.03 -0.04 0.01 -0.02 11 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 0.04 0.01 0.02 12 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 0.03 -0.01 -0.03 13 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 -0.02 -0.01 -0.02 14 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 0.02 -0.01 0.02 15 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 16 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.01 0.02 17 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 18 8 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 19 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 -0.39 0.30 -0.14 20 1 0.12 -0.17 -0.20 0.02 0.01 0.01 0.39 0.30 0.14 21 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 25 26 27 A A A Frequencies -- 992.3800 997.4082 1006.3444 Red. masses -- 1.4930 2.3963 1.6745 Frc consts -- 0.8663 1.4045 0.9992 IR Inten -- 0.7649 4.0061 0.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 2 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 3 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 4 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 5 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 6 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 7 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.01 -0.18 0.17 8 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.02 -0.18 -0.17 9 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 10 1 0.01 0.02 0.01 0.08 0.12 0.06 0.42 -0.12 0.16 11 1 0.01 -0.02 0.01 0.07 -0.12 0.06 -0.42 -0.12 -0.16 12 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 13 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 14 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 15 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 16 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 17 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 18 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 19 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 20 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 21 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 22 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 23 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 28 29 30 A A A Frequencies -- 1036.7601 1043.6970 1049.3806 Red. masses -- 1.1218 1.7904 2.1146 Frc consts -- 0.7104 1.1491 1.3719 IR Inten -- 4.8267 35.4594 12.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 4 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.01 -0.01 5 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.13 0.01 0.01 6 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 7 1 0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 8 1 -0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 9 1 0.03 0.01 -0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 10 1 -0.01 -0.01 0.00 -0.02 0.04 -0.03 -0.01 0.27 -0.10 11 1 0.01 -0.01 0.00 -0.02 -0.04 -0.03 0.01 0.27 0.10 12 1 -0.02 0.01 0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 13 1 -0.01 0.00 -0.02 0.04 0.11 0.01 0.22 0.11 0.25 14 1 0.01 0.00 0.02 0.04 -0.11 0.01 -0.22 0.11 -0.25 15 6 0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 16 6 -0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 17 6 0.00 -0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 18 8 -0.04 0.02 0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 19 1 0.17 -0.09 0.04 -0.41 0.42 -0.22 -0.11 -0.04 0.08 20 1 -0.17 -0.09 -0.04 -0.41 -0.42 -0.21 0.11 -0.05 -0.08 21 1 0.00 -0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 22 8 0.04 0.02 -0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 23 1 0.00 0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 31 32 33 A A A Frequencies -- 1064.7114 1091.6366 1111.7287 Red. masses -- 3.9925 2.7117 1.7731 Frc consts -- 2.6666 1.9039 1.2912 IR Inten -- 0.2514 21.4226 15.5821 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 2 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 3 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 4 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 5 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 6 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 7 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 8 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 9 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.14 -0.06 -0.37 10 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.33 -0.17 11 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 12 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 13 1 0.08 0.07 0.07 0.18 0.34 0.13 0.12 0.20 0.07 14 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 15 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 16 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 17 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 18 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 19 1 0.38 0.09 -0.09 -0.05 0.34 -0.11 0.09 -0.13 0.01 20 1 -0.38 0.09 0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 21 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 22 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 23 1 0.00 -0.55 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 34 35 36 A A A Frequencies -- 1140.6925 1141.6858 1167.4026 Red. masses -- 1.3701 1.1135 2.5715 Frc consts -- 1.0503 0.8551 2.0648 IR Inten -- 4.5932 1.6774 184.6356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 2 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 3 6 -0.07 0.05 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 4 6 0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 -0.02 0.00 5 6 0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 0.02 0.00 6 6 -0.07 -0.05 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 7 1 -0.08 0.11 -0.09 0.00 0.01 -0.01 0.01 0.06 -0.03 8 1 -0.08 -0.11 -0.09 0.00 0.01 0.01 0.01 -0.06 -0.03 9 1 0.25 0.06 0.26 -0.05 0.01 -0.08 -0.06 -0.01 -0.07 10 1 -0.13 0.26 -0.11 -0.09 0.41 -0.11 0.05 -0.06 0.02 11 1 -0.13 -0.26 -0.11 0.09 0.42 0.11 0.05 0.06 0.02 12 1 0.25 -0.06 0.26 0.05 0.01 0.08 -0.06 0.01 -0.07 13 1 0.23 0.33 0.21 -0.18 -0.50 -0.11 0.00 0.00 0.03 14 1 0.23 -0.33 0.21 0.18 -0.50 0.11 0.00 0.00 0.03 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.10 18 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 19 1 0.15 -0.06 -0.03 0.01 0.01 -0.02 0.47 -0.38 0.22 20 1 0.15 0.06 -0.03 -0.01 0.01 0.02 0.47 0.38 0.22 21 1 0.03 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 0.04 22 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 23 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 -0.07 37 38 39 A A A Frequencies -- 1173.5455 1190.3556 1192.2717 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9861 0.8625 1.1126 IR Inten -- 3.9987 0.0075 3.4763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 -0.03 0.01 0.01 0.02 0.00 0.01 0.00 4 6 0.01 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.01 0.00 7 1 -0.07 0.61 -0.30 0.05 -0.31 0.16 0.01 -0.06 0.03 8 1 -0.07 -0.61 -0.30 -0.05 -0.31 -0.16 -0.01 -0.06 -0.03 9 1 -0.04 -0.04 -0.02 0.30 0.00 0.49 0.04 0.01 0.05 10 1 0.00 -0.01 0.00 -0.03 0.18 -0.06 -0.01 0.00 0.00 11 1 0.00 0.01 0.00 0.03 0.18 0.06 0.01 0.00 0.00 12 1 -0.04 0.04 -0.02 -0.30 0.00 -0.49 -0.04 0.01 -0.05 13 1 -0.05 -0.05 -0.05 0.03 0.06 -0.01 0.01 0.01 0.01 14 1 -0.05 0.05 -0.05 -0.03 0.06 0.01 -0.01 0.01 -0.01 15 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 0.04 16 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 -0.04 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 18 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.03 0.05 0.03 19 1 -0.07 0.03 0.00 0.06 -0.03 0.01 -0.37 0.39 -0.20 20 1 -0.07 -0.03 0.00 -0.06 -0.03 -0.01 0.37 0.39 0.20 21 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 22 8 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.05 -0.03 23 1 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 -0.35 0.00 40 41 42 A A A Frequencies -- 1201.4318 1269.9970 1276.9610 Red. masses -- 1.1077 1.1119 1.5408 Frc consts -- 0.9420 1.0567 1.4803 IR Inten -- 1.8868 15.8600 4.4495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 4 6 0.00 -0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 5 6 0.00 0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 6 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 0.03 0.02 7 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 9 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 10 1 0.24 -0.37 0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 11 1 0.23 0.37 0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 12 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 0.18 0.02 0.20 13 1 0.19 0.34 0.17 0.07 -0.21 0.44 0.02 0.30 -0.27 14 1 0.19 -0.34 0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.28 15 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 20 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 21 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 22 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 43 44 45 A A A Frequencies -- 1285.3468 1287.3758 1301.8436 Red. masses -- 1.4491 1.1223 1.5249 Frc consts -- 1.4105 1.0959 1.5227 IR Inten -- 39.2046 2.5273 9.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 3 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 4 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 5 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 7 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 -0.03 0.19 -0.11 8 1 -0.02 -0.14 -0.08 -0.01 -0.02 -0.01 0.03 0.19 0.11 9 1 0.15 -0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 10 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 0.06 -0.06 0.03 11 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 -0.06 -0.06 -0.03 12 1 0.15 0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 13 1 0.09 -0.15 0.40 0.00 0.02 -0.03 -0.04 -0.06 -0.04 14 1 0.09 0.15 0.40 0.00 -0.02 -0.03 0.04 -0.06 0.04 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 0.05 -0.04 16 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 0.05 0.04 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.13 0.00 18 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.05 -0.03 0.03 19 1 0.01 0.00 -0.01 0.04 -0.02 0.02 0.11 -0.13 0.08 20 1 0.01 0.00 -0.01 0.04 0.02 0.02 -0.10 -0.13 -0.08 21 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 -0.58 0.00 22 8 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.05 -0.03 -0.03 23 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 -0.60 0.00 46 47 48 A A A Frequencies -- 1305.4281 1345.4705 1394.4903 Red. masses -- 1.3635 1.8488 4.6172 Frc consts -- 1.3690 1.9719 5.2901 IR Inten -- 2.3086 17.2336 35.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 2 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 3 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 0.12 0.08 0.04 4 6 0.00 0.03 0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 5 6 0.00 0.03 -0.01 0.11 0.11 0.09 -0.02 0.02 0.00 6 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 7 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 8 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 9 1 0.20 0.01 0.31 0.03 -0.03 0.00 -0.09 0.01 0.22 10 1 0.12 -0.14 0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 11 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 12 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.21 13 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 14 1 0.08 -0.14 0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 15 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 0.30 0.03 16 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 17 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 18 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 19 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 20 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 21 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 22 8 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.03 0.00 23 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1441.6230 1557.3528 1607.2335 Red. masses -- 3.4399 8.7817 7.9796 Frc consts -- 4.2121 12.5488 12.1447 IR Inten -- 1.2825 17.1060 5.9523 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.09 0.06 -0.34 0.18 0.12 -0.19 0.33 2 6 0.04 -0.21 0.09 0.06 0.34 0.18 -0.12 -0.19 -0.33 3 6 -0.12 -0.02 -0.20 -0.11 -0.13 -0.19 0.16 0.15 0.33 4 6 0.03 0.01 0.03 0.02 0.02 0.01 -0.04 -0.01 -0.04 5 6 0.03 -0.01 0.03 0.02 -0.02 0.01 0.04 -0.01 0.04 6 6 -0.12 0.02 -0.20 -0.11 0.13 -0.19 -0.16 0.15 -0.33 7 1 0.11 -0.20 0.29 0.07 -0.05 0.02 0.03 0.32 -0.05 8 1 0.11 0.20 0.29 0.07 0.05 0.02 -0.03 0.32 0.05 9 1 0.23 -0.05 0.38 -0.05 -0.09 -0.09 -0.09 0.14 -0.06 10 1 0.14 -0.13 0.07 0.12 -0.11 0.04 -0.16 0.10 -0.04 11 1 0.14 0.13 0.07 0.12 0.11 0.04 0.16 0.10 0.04 12 1 0.23 0.06 0.38 -0.05 0.09 -0.09 0.09 0.14 0.06 13 1 0.06 0.09 0.06 0.07 0.10 0.08 0.03 0.06 0.06 14 1 0.06 -0.09 0.06 0.07 -0.10 0.08 -0.03 0.05 -0.06 15 6 0.01 -0.01 0.00 0.01 0.36 -0.02 -0.02 -0.01 0.00 16 6 0.01 0.01 0.00 0.01 -0.36 -0.02 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.04 0.00 0.01 0.11 0.09 0.22 0.05 0.01 -0.04 20 1 -0.04 0.00 0.01 0.11 -0.09 0.22 -0.05 0.01 0.04 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.1997 2661.2383 2675.5157 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5026 25.0389 69.6756 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 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 11 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 14 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 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 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.08 0.00 -0.77 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 1 0.00 0.00 0.00 0.61 0.00 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4811 2737.0063 2738.5728 Red. masses -- 1.0403 1.0583 1.0651 Frc consts -- 4.4666 4.6712 4.7064 IR Inten -- 28.9417 1.0707 25.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.02 -0.02 0.02 0.01 -0.02 0.01 6 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.04 0.01 7 1 0.00 0.00 0.01 0.03 0.04 0.06 -0.06 -0.07 -0.11 8 1 0.00 0.00 0.01 -0.03 0.04 -0.06 0.06 -0.07 0.11 9 1 0.00 0.00 0.00 0.05 -0.33 -0.04 -0.08 0.52 0.05 10 1 0.00 0.00 -0.01 -0.03 0.16 0.44 -0.02 0.10 0.27 11 1 0.00 0.00 -0.01 0.03 0.15 -0.42 0.02 0.09 -0.25 12 1 0.00 0.00 0.00 -0.05 -0.32 0.03 0.08 0.51 -0.05 13 1 0.00 0.00 0.00 -0.35 0.12 0.14 -0.20 0.07 0.08 14 1 0.00 0.00 0.00 0.36 0.13 -0.15 0.21 0.07 -0.09 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 17 6 0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.02 0.04 0.08 0.08 -0.09 -0.18 -0.18 20 1 -0.01 0.01 -0.02 -0.04 0.08 -0.08 0.09 -0.18 0.18 21 1 0.10 0.00 -0.63 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 1 -0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7155 2742.7913 2748.1947 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6276 4.7458 4.7801 IR Inten -- 39.3336 9.6588 205.0534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 8 1 0.00 0.00 0.00 0.06 -0.07 0.11 0.02 -0.02 0.03 9 1 0.03 -0.17 -0.02 -0.09 0.62 0.07 -0.04 0.29 0.03 10 1 -0.04 0.17 0.48 -0.01 0.04 0.12 0.00 0.01 0.04 11 1 -0.04 -0.18 0.50 -0.01 -0.04 0.12 0.00 0.01 -0.03 12 1 0.02 0.16 -0.02 -0.09 -0.63 0.07 0.04 0.28 -0.03 13 1 0.40 -0.14 -0.17 0.08 -0.03 -0.04 -0.02 0.01 0.01 14 1 0.38 0.14 -0.16 0.08 0.03 -0.03 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 -0.06 -0.13 -0.13 0.21 0.43 0.44 20 1 0.00 0.01 -0.01 -0.07 0.13 -0.14 -0.20 0.42 -0.43 21 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8091 2758.5142 2769.1100 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8339 4.7975 4.8702 IR Inten -- 197.9541 65.8186 57.2570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 2 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.50 8 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.51 9 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 10 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 11 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 12 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 15 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 16 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.21 0.43 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 20 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 21 1 0.00 0.00 -0.01 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 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.920181668.887661815.16525 X 0.99938 0.00003 0.03515 Y -0.00003 1.00000 0.00011 Z -0.03515 -0.00011 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95335 1.08140 0.99426 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.5 (Joules/Mol) 112.09930 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.87 183.16 228.08 262.54 293.43 (Kelvin) 323.33 368.86 517.04 656.46 758.52 769.83 819.97 1000.93 1106.60 1119.63 1134.75 1185.70 1238.57 1240.54 1340.56 1360.47 1379.03 1395.69 1427.81 1435.05 1447.90 1491.66 1501.65 1509.82 1531.88 1570.62 1599.53 1641.20 1642.63 1679.63 1688.47 1712.65 1715.41 1728.59 1827.24 1837.26 1849.33 1852.24 1873.06 1878.22 1935.83 2006.36 2074.17 2240.68 2312.45 3817.36 3828.92 3849.47 3883.95 3937.94 3940.19 3940.40 3946.26 3954.03 3963.55 3968.88 3984.13 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188160 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.694 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.986 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.172 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525790D-66 -66.279188 -152.613470 Total V=0 0.776372D+16 15.890070 36.588238 Vib (Bot) 0.119096D-79 -79.924102 -184.032047 Vib (Bot) 1 0.267381D+01 0.427130 0.983503 Vib (Bot) 2 0.160247D+01 0.204791 0.471548 Vib (Bot) 3 0.127589D+01 0.105812 0.243642 Vib (Bot) 4 0.109977D+01 0.041301 0.095098 Vib (Bot) 5 0.976225D+00 -0.010450 -0.024063 Vib (Bot) 6 0.878431D+00 -0.056292 -0.129618 Vib (Bot) 7 0.758963D+00 -0.119779 -0.275802 Vib (Bot) 8 0.510257D+00 -0.292211 -0.672841 Vib (Bot) 9 0.373936D+00 -0.427203 -0.983671 Vib (Bot) 10 0.304146D+00 -0.516919 -1.190249 Vib (Bot) 11 0.297487D+00 -0.526531 -1.212384 Vib (Bot) 12 0.270078D+00 -0.568511 -1.309045 Vib (V=0) 0.175855D+03 2.245155 5.169661 Vib (V=0) 1 0.322015D+01 0.507877 1.169429 Vib (V=0) 2 0.217867D+01 0.338191 0.778713 Vib (V=0) 3 0.187036D+01 0.271925 0.626131 Vib (V=0) 4 0.170809D+01 0.232511 0.535377 Vib (V=0) 5 0.159682D+01 0.203256 0.468014 Vib (V=0) 6 0.151076D+01 0.179196 0.412615 Vib (V=0) 7 0.140886D+01 0.148868 0.342780 Vib (V=0) 8 0.121440D+01 0.084360 0.194247 Vib (V=0) 9 0.112436D+01 0.050906 0.117216 Vib (V=0) 10 0.108524D+01 0.035525 0.081800 Vib (V=0) 11 0.108181D+01 0.034150 0.078632 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598874D+06 5.777335 13.302806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004261 0.000029749 -0.000022751 2 6 -0.000001815 -0.000028064 -0.000023565 3 6 -0.000025470 -0.000004612 0.000045686 4 6 0.000009422 0.000000215 -0.000002925 5 6 0.000003907 0.000003084 -0.000000106 6 6 -0.000003223 -0.000007168 0.000030221 7 1 -0.000003982 0.000001385 0.000000815 8 1 -0.000003456 -0.000001199 0.000000553 9 1 0.000001100 0.000001641 -0.000000868 10 1 -0.000013745 -0.000003068 0.000006214 11 1 0.000000285 -0.000000329 -0.000000384 12 1 -0.000002681 -0.000000817 0.000004895 13 1 0.000001049 0.000000322 0.000000973 14 1 0.000000660 0.000002222 0.000002059 15 6 0.000016459 0.000037989 -0.000011499 16 6 0.000003933 -0.000035165 -0.000010177 17 6 -0.000001969 0.000000116 0.000002413 18 8 -0.000003518 0.000000715 -0.000006381 19 1 0.000021689 0.000003921 -0.000007427 20 1 0.000009586 -0.000002441 -0.000000843 21 1 -0.000002327 -0.000000428 -0.000000234 22 8 -0.000002334 0.000001732 -0.000008957 23 1 0.000000689 0.000000200 0.000002288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045686 RMS 0.000012594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025719 RMS 0.000004599 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08300 0.00089 0.00187 0.00316 0.00490 Eigenvalues --- 0.00729 0.00934 0.00963 0.01165 0.01356 Eigenvalues --- 0.01614 0.01670 0.01839 0.01918 0.02234 Eigenvalues --- 0.02451 0.02663 0.02709 0.02980 0.03099 Eigenvalues --- 0.03493 0.04362 0.04843 0.04960 0.05101 Eigenvalues --- 0.05179 0.05634 0.05700 0.06460 0.06727 Eigenvalues --- 0.07133 0.07468 0.08533 0.08931 0.09794 Eigenvalues --- 0.10226 0.10382 0.10813 0.12702 0.18942 Eigenvalues --- 0.21058 0.21955 0.22516 0.23476 0.23880 Eigenvalues --- 0.24785 0.25145 0.25176 0.26386 0.26527 Eigenvalues --- 0.26808 0.27564 0.28174 0.29421 0.30625 Eigenvalues --- 0.31881 0.32375 0.33749 0.35920 0.41911 Eigenvalues --- 0.48625 0.50809 0.57489 Eigenvectors required to have negative eigenvalues: R17 R8 D78 R9 D75 1 -0.52452 -0.49020 -0.19378 -0.18587 -0.18280 D82 D90 R18 D80 R20 1 0.17289 0.17245 -0.16258 0.15877 0.15570 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039376 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 0.00002 0.00000 0.00000 0.00000 2.66063 R2 2.62354 -0.00003 0.00000 0.00006 0.00006 2.62360 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62367 -0.00002 0.00000 -0.00007 -0.00007 2.62360 R5 2.05227 0.00000 0.00000 0.00001 0.00001 2.05227 R6 2.85373 -0.00001 0.00000 -0.00006 -0.00006 2.85367 R7 2.05837 0.00000 0.00000 -0.00004 -0.00004 2.05833 R8 4.04661 0.00002 0.00000 0.00124 0.00124 4.04785 R9 4.45759 0.00001 0.00000 0.00114 0.00114 4.45873 R10 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R11 2.08950 0.00000 0.00000 -0.00004 -0.00004 2.08945 R12 2.10000 0.00000 0.00000 0.00003 0.00003 2.10003 R13 2.85363 -0.00001 0.00000 0.00004 0.00004 2.85367 R14 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R15 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R16 2.05831 0.00000 0.00000 0.00003 0.00003 2.05833 R17 4.04918 0.00001 0.00000 -0.00133 -0.00133 4.04785 R18 4.45873 0.00001 0.00000 0.00000 0.00000 4.45873 R19 4.39898 0.00001 0.00000 0.00255 0.00255 4.40153 R20 2.64440 -0.00002 0.00000 -0.00001 -0.00001 2.64440 R21 2.66734 -0.00001 0.00000 -0.00008 -0.00008 2.66726 R22 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02812 R23 2.02808 -0.00001 0.00000 0.00004 0.00004 2.02812 R24 2.66716 0.00000 0.00000 0.00010 0.00010 2.66726 R25 2.74585 0.00000 0.00000 0.00004 0.00004 2.74589 R26 2.07464 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74593 0.00000 0.00000 -0.00004 -0.00004 2.74589 R28 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.09693 0.00000 0.00000 0.00004 0.00004 2.09696 A3 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A4 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A5 2.09696 0.00000 0.00000 0.00001 0.00001 2.09696 A6 2.10989 0.00000 0.00000 0.00002 0.00002 2.10991 A7 2.09456 0.00000 0.00000 -0.00006 -0.00006 2.09449 A8 2.09644 0.00000 0.00000 0.00011 0.00011 2.09655 A9 1.70256 0.00000 0.00000 -0.00029 -0.00029 1.70227 A10 2.16504 0.00000 0.00000 -0.00044 -0.00044 2.16459 A11 2.01595 0.00000 0.00000 0.00008 0.00008 2.01603 A12 1.66226 0.00000 0.00000 0.00003 0.00003 1.66230 A13 1.49330 0.00000 0.00000 0.00018 0.00018 1.49348 A14 1.71231 0.00000 0.00000 -0.00004 -0.00004 1.71227 A15 1.38995 0.00000 0.00000 0.00001 0.00001 1.38996 A16 1.96887 0.00000 0.00000 0.00003 0.00003 1.96889 A17 1.93884 0.00000 0.00000 0.00011 0.00011 1.93894 A18 1.87882 0.00000 0.00000 -0.00009 -0.00009 1.87874 A19 1.92705 0.00000 0.00000 0.00008 0.00008 1.92713 A20 1.90613 0.00000 0.00000 -0.00008 -0.00008 1.90605 A21 1.83862 0.00000 0.00000 -0.00007 -0.00007 1.83855 A22 1.96892 0.00000 0.00000 -0.00003 -0.00003 1.96889 A23 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A24 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A25 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A26 1.87873 0.00000 0.00000 0.00000 0.00000 1.87874 A27 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A28 2.09455 0.00000 0.00000 -0.00005 -0.00005 2.09450 A29 2.09667 0.00000 0.00000 -0.00011 -0.00011 2.09655 A30 1.70192 0.00000 0.00000 0.00034 0.00034 1.70227 A31 2.16422 0.00000 0.00000 0.00037 0.00037 2.16459 A32 2.01607 0.00000 0.00000 -0.00004 -0.00004 2.01603 A33 1.66220 0.00000 0.00000 0.00010 0.00010 1.66229 A34 1.49342 0.00000 0.00000 0.00006 0.00006 1.49348 A35 1.71221 0.00000 0.00000 0.00006 0.00006 1.71228 A36 1.38991 0.00000 0.00000 0.00006 0.00006 1.38996 A37 1.69773 0.00000 0.00000 -0.00052 -0.00052 1.69721 A38 1.88268 0.00000 0.00000 -0.00013 -0.00013 1.88255 A39 1.77900 0.00000 0.00000 -0.00013 -0.00013 1.77887 A40 1.90615 0.00000 0.00000 0.00004 0.00004 1.90620 A41 2.29945 0.00000 0.00000 0.00008 0.00008 2.29953 A42 1.94734 0.00000 0.00000 -0.00001 -0.00001 1.94733 A43 1.88241 0.00000 0.00000 0.00014 0.00014 1.88255 A44 1.77882 0.00000 0.00000 0.00005 0.00005 1.77887 A45 2.29975 0.00000 0.00000 -0.00022 -0.00022 2.29954 A46 1.90626 0.00000 0.00000 -0.00007 -0.00007 1.90620 A47 1.94751 -0.00001 0.00000 -0.00019 -0.00019 1.94733 A48 1.89745 0.00000 0.00000 -0.00003 -0.00003 1.89741 A49 1.85877 0.00000 0.00000 -0.00004 -0.00004 1.85873 A50 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A51 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A52 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A53 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A54 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A55 0.96222 0.00000 0.00000 -0.00041 -0.00041 0.96181 A56 1.77893 0.00000 0.00000 -0.00005 -0.00005 1.77888 A57 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 D1 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D2 2.95192 0.00000 0.00000 -0.00025 -0.00025 2.95167 D3 -2.95119 0.00000 0.00000 -0.00048 -0.00048 -2.95167 D4 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D5 0.61808 0.00000 0.00000 0.00029 0.00029 0.61837 D6 -2.95034 0.00000 0.00000 -0.00029 -0.00029 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:11:11 2017.