Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8060. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 2\EX2_TSOPTPM6_EXO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---------------- EX2_TSOPTPM6_EXO ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.97422 1.29834 0. C -1.23761 2.0332 -1.33064 C -1.23498 0.64476 -1.36569 H -4.01056 1.29998 -0.36342 H -0.95702 2.78145 -2.04726 H -0.92255 -0.07397 -2.09688 H -2.84819 1.2734 1.08988 O -2.29265 0.1498 -0.57386 O -2.30714 2.47913 -0.52018 C 0.53275 -0.04006 -0.26476 H 0.37761 -1.11243 -0.38166 C 1.42999 0.63898 -1.06079 H 2.01994 0.12767 -1.81514 C 1.40784 2.05738 -1.03525 H 1.98235 2.61494 -1.76776 C 0.48225 2.67628 -0.21931 H 0.30338 3.74989 -0.28802 C 0.08388 2.05729 1.09658 H 0.79483 2.42043 1.86848 H -0.91259 2.43123 1.40604 C 0.09943 0.51714 1.06584 H -0.89536 0.11157 1.34047 H 0.8021 0.13733 1.83721 Add virtual bond connecting atoms C10 and C3 Dist= 4.14D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.06D+00. Add virtual bond connecting atoms H20 and H7 Dist= 4.30D+00. Add virtual bond connecting atoms H22 and H7 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4536 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4525 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3889 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4141 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1463 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0718 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4109 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1922 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.2775 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.2861 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3783 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5062 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4188 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3804 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0906 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5078 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1105 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1084 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5405 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1088 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1104 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9154 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.24 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.28 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.6786 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7473 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.5945 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.8069 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.3379 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 108.1244 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.1331 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 85.8341 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 102.4049 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 133.4806 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.5798 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.5255 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.4779 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 84.1495 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 102.301 calculate D2E/DX2 analytically ! ! A19 A(1,7,20) 102.9386 calculate D2E/DX2 analytically ! ! A20 A(1,7,22) 102.6217 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 61.1293 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.2094 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.233 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 97.9737 calculate D2E/DX2 analytically ! ! A25 A(3,10,12) 94.6449 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 95.5145 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 121.0299 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 114.6962 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 121.0118 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 121.5351 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 118.161 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 119.4632 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 119.5545 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 117.9909 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.5769 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 95.561 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 97.5225 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 96.7294 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.9375 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.5943 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 114.5697 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 107.6523 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 110.0405 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.9758 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.734 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5332 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.6056 calculate D2E/DX2 analytically ! ! A48 A(7,20,18) 123.6267 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.9777 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.9738 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.7634 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5898 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5413 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6968 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 123.5956 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,20) -148.7367 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,22) 148.4078 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,20) 89.1491 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,22) 26.2937 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,20) -26.5158 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,22) -89.3712 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 118.1886 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -115.1446 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 1.9046 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -118.4192 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 114.8415 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -2.1621 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 2.5931 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -148.2015 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) 101.3448 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 150.3575 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.4371 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) -110.8909 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,6) -98.8847 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,8) 110.3207 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,10) -0.1331 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 1.6353 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 156.8294 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,1) -112.8684 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,14) 58.4791 calculate D2E/DX2 analytically ! ! D26 D(3,2,16,17) -179.2532 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,18) -63.2833 calculate D2E/DX2 analytically ! ! D28 D(5,2,16,14) -75.3936 calculate D2E/DX2 analytically ! ! D29 D(5,2,16,17) 46.874 calculate D2E/DX2 analytically ! ! D30 D(5,2,16,18) 162.844 calculate D2E/DX2 analytically ! ! D31 D(9,2,16,14) 173.8674 calculate D2E/DX2 analytically ! ! D32 D(9,2,16,17) -63.8649 calculate D2E/DX2 analytically ! ! D33 D(9,2,16,18) 52.105 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -0.9412 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -158.5781 calculate D2E/DX2 analytically ! ! D36 D(10,3,8,1) 112.9299 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) 179.5665 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,12) -58.1835 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,21) 63.6303 calculate D2E/DX2 analytically ! ! D40 D(6,3,10,11) -46.5635 calculate D2E/DX2 analytically ! ! D41 D(6,3,10,12) 75.6864 calculate D2E/DX2 analytically ! ! D42 D(6,3,10,21) -162.4998 calculate D2E/DX2 analytically ! ! D43 D(8,3,10,11) 64.191 calculate D2E/DX2 analytically ! ! D44 D(8,3,10,12) -173.559 calculate D2E/DX2 analytically ! ! D45 D(8,3,10,21) -51.7452 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,18) -69.0351 calculate D2E/DX2 analytically ! ! D47 D(22,7,20,18) 28.3973 calculate D2E/DX2 analytically ! ! D48 D(1,7,22,21) 70.4369 calculate D2E/DX2 analytically ! ! D49 D(20,7,22,21) -27.5274 calculate D2E/DX2 analytically ! ! D50 D(3,10,12,13) -103.2024 calculate D2E/DX2 analytically ! ! D51 D(3,10,12,14) 66.2391 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) -1.0042 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 168.4373 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 157.5132 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -33.0453 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,18) -67.6866 calculate D2E/DX2 analytically ! ! D57 D(3,10,21,22) 56.4065 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,23) 171.1595 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -169.0945 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -45.0014 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 69.7516 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 31.112 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 155.2051 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -90.0419 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -169.823 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.3744 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) -0.1564 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 169.2921 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,2) -67.1111 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -169.3337 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 34.0952 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) 102.1125 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.1101 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -156.6812 calculate D2E/DX2 analytically ! ! D75 D(2,16,18,19) -171.2739 calculate D2E/DX2 analytically ! ! D76 D(2,16,18,20) -56.503 calculate D2E/DX2 analytically ! ! D77 D(2,16,18,21) 67.66 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) 88.1744 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) -157.0547 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -32.8917 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) -69.8016 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) 44.9693 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 169.1323 calculate D2E/DX2 analytically ! ! D84 D(16,18,20,7) 98.9963 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,7) -145.0201 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,7) -26.528 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) 1.0182 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -122.7364 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 121.1592 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) -118.9749 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 117.2705 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 1.166 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) 124.871 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 1.1164 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -114.9881 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,7) -100.8905 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,7) 24.5768 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) 143.0486 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974218 1.298343 0.000000 2 6 0 -1.237608 2.033202 -1.330644 3 6 0 -1.234985 0.644756 -1.365692 4 1 0 -4.010558 1.299977 -0.363419 5 1 0 -0.957017 2.781446 -2.047258 6 1 0 -0.922547 -0.073968 -2.096880 7 1 0 -2.848193 1.273398 1.089877 8 8 0 -2.292647 0.149799 -0.573857 9 8 0 -2.307140 2.479127 -0.520177 10 6 0 0.532752 -0.040056 -0.264761 11 1 0 0.377606 -1.112434 -0.381659 12 6 0 1.429991 0.638984 -1.060793 13 1 0 2.019942 0.127666 -1.815137 14 6 0 1.407838 2.057380 -1.035247 15 1 0 1.982347 2.614939 -1.767757 16 6 0 0.482246 2.676279 -0.219309 17 1 0 0.303381 3.749894 -0.288021 18 6 0 0.083882 2.057287 1.096583 19 1 0 0.794826 2.420434 1.868475 20 1 0 -0.912593 2.431233 1.406043 21 6 0 0.099429 0.517144 1.065835 22 1 0 -0.895362 0.111571 1.340472 23 1 0 0.802095 0.137327 1.837206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307909 0.000000 3 C 2.305910 1.388891 0.000000 4 H 1.098215 3.026945 3.022858 0.000000 5 H 3.234186 1.073376 2.259921 3.788691 0.000000 6 H 3.238749 2.264188 1.071829 3.798477 2.856053 7 H 1.097423 3.005030 3.004572 1.861147 3.961360 8 O 1.453618 2.287584 1.410898 2.078079 3.298543 9 O 1.452525 1.414074 2.286773 2.077643 2.060632 10 C 3.763011 2.927231 2.192239 4.737836 3.654802 11 H 4.146352 3.661218 2.580017 5.007599 4.440466 12 C 4.577892 3.022044 2.682367 5.524746 3.355751 13 H 5.441217 3.804922 3.326249 6.312585 3.994836 14 C 4.566212 2.661997 3.014832 5.512171 2.672261 15 H 5.424567 3.301151 3.794009 6.294140 2.957314 16 C 3.727459 2.146278 2.896578 4.701092 2.328934 17 H 4.103135 2.531549 3.629026 4.961638 2.370951 18 C 3.336235 2.763756 3.130088 4.412433 3.389928 19 H 4.353847 3.809869 4.211057 5.415578 4.304910 20 H 2.740565 2.784514 3.313299 3.742743 3.471298 21 C 3.345681 3.135157 2.776557 4.421265 3.991803 22 H 2.743526 3.308271 2.779020 3.744329 4.313786 23 H 4.357043 4.217820 3.829587 5.418130 5.017460 6 7 8 9 10 6 H 0.000000 7 H 3.959663 0.000000 8 O 2.060787 2.083055 0.000000 9 O 3.304752 2.082977 2.329992 0.000000 10 C 2.340022 3.871821 2.848590 3.804801 0.000000 11 H 2.389726 4.273569 2.959801 4.486241 1.089830 12 C 2.667623 4.830188 3.786085 4.200540 1.378332 13 H 2.962816 5.783645 4.487727 5.092144 2.154885 14 C 3.331727 4.821263 4.188715 3.774153 2.399721 15 H 3.972021 5.770608 5.077193 4.469295 3.377769 16 C 3.614218 3.843679 3.769461 2.812484 2.717185 17 H 4.404179 4.238402 4.447668 2.912656 3.796956 18 C 3.969049 3.035060 3.475165 2.916993 2.540392 19 H 4.989534 3.897883 4.544586 3.915520 3.267015 20 H 4.306576 2.277518 3.321068 2.378524 3.314797 21 C 3.375887 3.043185 2.923279 3.486601 1.506229 22 H 3.442463 2.286086 2.370342 3.325726 2.153897 23 H 4.300706 3.895351 3.923112 4.550673 2.126564 11 12 13 14 15 11 H 0.000000 12 C 2.153184 0.000000 13 H 2.507982 1.085598 0.000000 14 C 3.396509 1.418799 2.169492 0.000000 15 H 4.288330 2.170091 2.488008 1.085128 0.000000 16 C 3.793633 2.399351 3.377366 1.380403 2.156793 17 H 4.863796 3.397674 4.289429 2.154710 2.509316 18 C 3.509787 2.911677 3.993730 2.509494 3.481320 19 H 4.209315 3.486776 4.508513 2.989848 3.830173 20 H 4.173496 3.845144 4.927696 3.388814 4.299701 21 C 2.197304 2.511531 3.484259 2.915271 3.996920 22 H 2.466652 3.384007 4.296176 3.838612 4.920279 23 H 2.581754 3.007376 3.850046 3.507779 4.530708 16 17 18 19 20 16 C 0.000000 17 H 1.090579 0.000000 18 C 1.507785 2.197778 0.000000 19 H 2.126501 2.580592 1.110466 0.000000 20 H 2.155781 2.467248 1.108406 1.768966 0.000000 21 C 2.541655 3.510726 1.540528 2.179523 2.191727 22 H 3.302794 4.162495 2.191851 2.909703 2.320653 23 H 3.282961 4.220894 2.179587 2.283333 2.896215 21 22 23 21 C 0.000000 22 H 1.108839 0.000000 23 H 1.110411 1.768832 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370213 -0.019862 0.349445 2 6 0 -0.633603 0.714997 -0.981199 3 6 0 -0.630980 -0.673449 -1.016247 4 1 0 -3.406553 -0.018228 -0.013974 5 1 0 -0.353012 1.463241 -1.697813 6 1 0 -0.318542 -1.392173 -1.747435 7 1 0 -2.244188 -0.044807 1.439322 8 8 0 -1.688642 -1.168406 -0.224412 9 8 0 -1.703135 1.160922 -0.170732 10 6 0 1.136757 -1.358261 0.084684 11 1 0 0.981611 -2.430639 -0.032214 12 6 0 2.033996 -0.679221 -0.711348 13 1 0 2.623947 -1.190539 -1.465692 14 6 0 2.011843 0.739175 -0.685802 15 1 0 2.586352 1.296734 -1.418312 16 6 0 1.086251 1.358074 0.130136 17 1 0 0.907386 2.431689 0.061424 18 6 0 0.687887 0.739082 1.446028 19 1 0 1.398831 1.102229 2.217920 20 1 0 -0.308588 1.113028 1.755488 21 6 0 0.703434 -0.801061 1.415280 22 1 0 -0.291357 -1.206634 1.689917 23 1 0 1.406100 -1.180878 2.186651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013691 1.0965763 1.0204450 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.479053514124 -0.037533818289 0.660355532870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.197336274351 1.351148579452 -1.854197207498 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.192379409609 -1.272634110635 -1.920428329003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -6.437452294812 -0.034446090202 -0.026406848617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -0.667096189946 2.765124842883 -3.208401410489 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.601957097559 -2.630825610317 -3.302173400655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -4.240900776195 -0.084673026408 2.719924581401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -3.191070890453 -2.207967374341 -0.424077036570 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.218458881031 2.193824618141 -0.322636537756 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.148159451141 -2.566741099158 0.160029752201 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.854976087878 -4.593241842727 -0.060875453281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 3.843695381574 -1.283541392799 -1.344252720812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.958541245045 -2.249792331560 -2.769756290798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.801832163018 1.396838593377 -1.295977777022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.887496788480 2.450472453098 -2.680221066622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 2.052716721816 2.566388131900 0.245921584393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.714710769606 4.595226439488 0.116074722350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 1.299917911034 1.396662741004 2.732597084848 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 2.643407337273 2.082911174893 4.191261569013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.583146967692 2.103318188325 3.317391733931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 1.329297608674 -1.513785733210 2.674491785714 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.550584907750 -2.280207711133 3.193480501671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.657143942502 -2.231535786589 4.132171722564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3752218333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600142174784E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-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=3.20D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.67D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.38D-03 Max=4.86D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.97D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.55D-04 Max=2.74D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.05D-05 Max=6.87D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.31D-05 Max=1.91D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=3.17D-06 Max=4.91D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=9.08D-07 Max=1.17D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.61D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.92D-08 Max=1.26D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.75D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17151 -1.08440 -1.06259 -0.97279 -0.94746 Alpha occ. eigenvalues -- -0.94618 -0.87280 -0.80635 -0.78568 -0.76375 Alpha occ. eigenvalues -- -0.65817 -0.64670 -0.62514 -0.59859 -0.57335 Alpha occ. eigenvalues -- -0.57102 -0.55780 -0.52556 -0.50528 -0.50144 Alpha occ. eigenvalues -- -0.49092 -0.48918 -0.47506 -0.46330 -0.43259 Alpha occ. eigenvalues -- -0.42480 -0.42240 -0.39344 -0.31017 -0.30196 Alpha virt. eigenvalues -- 0.01253 0.01687 0.05847 0.07834 0.08565 Alpha virt. eigenvalues -- 0.10839 0.15049 0.15316 0.15889 0.16767 Alpha virt. eigenvalues -- 0.17740 0.17857 0.18395 0.18476 0.19691 Alpha virt. eigenvalues -- 0.20345 0.20782 0.20863 0.21520 0.21771 Alpha virt. eigenvalues -- 0.22342 0.23076 0.23436 0.23744 0.23955 Alpha virt. eigenvalues -- 0.24056 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17151 -1.08440 -1.06259 -0.97279 -0.94746 1 1 C 1S 0.33014 -0.12078 0.00521 -0.35445 0.25745 2 1PX 0.15277 -0.02415 -0.00019 0.02359 -0.02990 3 1PY 0.00264 0.00204 0.24978 -0.00019 0.02493 4 1PZ -0.11620 0.04072 0.00454 -0.04356 0.00001 5 2 C 1S 0.29409 0.08369 0.15808 0.37569 -0.22185 6 1PX -0.12894 0.09692 -0.11631 0.00708 -0.00532 7 1PY -0.07505 -0.01473 0.10926 -0.08091 0.01670 8 1PZ 0.10279 -0.00664 0.08721 -0.05165 0.00210 9 3 C 1S 0.29575 0.07628 -0.15673 0.37178 -0.16214 10 1PX -0.13107 0.09870 0.11209 0.00511 0.03141 11 1PY 0.06789 0.02080 0.11650 0.08609 -0.06014 12 1PZ 0.10831 -0.00931 -0.08242 -0.04649 -0.00011 13 4 H 1S 0.10083 -0.04798 0.00186 -0.15890 0.12685 14 5 H 1S 0.07262 0.05452 0.06609 0.16594 -0.09730 15 6 H 1S 0.07248 0.05225 -0.06650 0.16182 -0.04200 16 7 H 1S 0.10714 -0.02875 0.00170 -0.18399 0.10292 17 8 O 1S 0.47310 -0.15620 -0.62050 -0.05334 0.01571 18 1PX 0.05579 0.03534 -0.05394 0.16767 -0.11049 19 1PY 0.21263 -0.05338 -0.08733 -0.04247 0.03545 20 1PZ -0.02984 -0.00542 0.03475 -0.15818 0.07898 21 9 O 1S 0.46650 -0.13897 0.62745 -0.05712 0.08512 22 1PX 0.05751 0.03731 0.05339 0.16928 -0.15058 23 1PY -0.20936 0.05174 -0.08986 0.05299 -0.05785 24 1PZ -0.03825 -0.00465 -0.03728 -0.15659 0.09396 25 10 C 1S 0.07406 0.34977 -0.05042 -0.03022 0.21996 26 1PX -0.01762 0.03491 0.01321 0.01896 0.13195 27 1PY 0.02533 0.10989 0.00067 -0.00084 0.02905 28 1PZ 0.00136 0.00616 0.00278 -0.12717 -0.13604 29 11 H 1S 0.02656 0.11177 -0.02692 -0.00650 0.08428 30 12 C 1S 0.05018 0.35188 -0.02143 0.11964 0.45291 31 1PX -0.02401 -0.09079 0.01019 -0.01273 -0.02294 32 1PY 0.00794 0.05725 0.01103 0.03151 0.01868 33 1PZ 0.01370 0.07656 -0.00511 -0.03869 0.00452 34 13 H 1S 0.01269 0.10543 -0.00837 0.05771 0.19669 35 14 C 1S 0.05060 0.35266 0.01053 0.13132 0.26818 36 1PX -0.02425 -0.09000 -0.00848 -0.01674 0.04061 37 1PY -0.00885 -0.06218 0.01274 -0.02229 -0.14754 38 1PZ 0.01350 0.07447 0.00338 -0.03662 -0.04817 39 15 H 1S 0.01284 0.10576 0.00501 0.06280 0.11310 40 16 C 1S 0.07642 0.35328 0.04203 -0.00547 -0.12516 41 1PX -0.01812 0.03882 -0.01596 0.01730 0.10753 42 1PY -0.02597 -0.10829 0.00410 0.00683 -0.03275 43 1PZ 0.00012 0.00238 -0.00304 -0.12893 -0.13295 44 17 H 1S 0.02771 0.11359 0.02503 0.00526 -0.08032 45 18 C 1S 0.08129 0.32373 0.02107 -0.29469 -0.36061 46 1PX -0.01133 0.03652 -0.00569 0.00511 0.01912 47 1PY -0.01241 -0.04693 0.01631 0.05882 -0.00198 48 1PZ -0.02419 -0.08055 -0.00940 -0.03768 -0.01104 49 19 H 1S 0.02518 0.12593 0.00735 -0.13501 -0.16118 50 20 H 1S 0.04758 0.11257 0.01964 -0.13728 -0.16909 51 21 C 1S 0.08058 0.32207 -0.02992 -0.30552 -0.18803 52 1PX -0.01135 0.03602 0.00381 0.00495 0.04221 53 1PY 0.01358 0.05186 0.01428 -0.05074 -0.09858 54 1PZ -0.02317 -0.07759 0.01182 -0.03546 -0.07229 55 22 H 1S 0.04749 0.11187 -0.02253 -0.14159 -0.09131 56 23 H 1S 0.02494 0.12475 -0.01098 -0.14013 -0.08041 6 7 8 9 10 O O O O O Eigenvalues -- -0.94618 -0.87280 -0.80635 -0.78568 -0.76375 1 1 C 1S 0.11765 0.43675 0.00131 -0.00014 0.04453 2 1PX -0.01338 -0.09986 -0.00211 -0.00095 -0.02726 3 1PY -0.06215 -0.00435 0.27522 0.10232 0.00708 4 1PZ 0.00088 0.07958 0.00688 0.00181 0.01786 5 2 C 1S -0.01291 0.25538 -0.33298 -0.09611 -0.04529 6 1PX 0.05424 0.11532 0.02523 0.02313 0.06247 7 1PY 0.07227 -0.21346 -0.23412 -0.06462 0.07502 8 1PZ 0.00393 -0.11660 0.02828 -0.01162 0.02775 9 3 C 1S -0.16174 0.25512 0.33774 0.09491 -0.03084 10 1PX -0.03875 0.11460 -0.02142 -0.02074 0.05813 11 1PY 0.03597 0.22006 -0.22968 -0.06704 -0.08582 12 1PZ 0.00339 -0.10553 -0.03929 0.00716 0.02149 13 4 H 1S 0.05770 0.23265 0.00068 0.00018 0.03305 14 5 H 1S 0.03551 0.10030 -0.25180 -0.05511 0.01594 15 6 H 1S -0.10093 0.09990 0.25327 0.05585 0.02819 16 7 H 1S 0.04905 0.23372 0.00099 -0.00052 0.02271 17 8 O 1S 0.10451 -0.37215 -0.11325 -0.04640 0.03289 18 1PX -0.10925 -0.09703 0.28384 0.11721 -0.00761 19 1PY 0.03895 0.16612 -0.05341 -0.02219 -0.03730 20 1PZ 0.06363 0.07671 -0.24529 -0.06979 0.02347 21 9 O 1S -0.06631 -0.37602 0.10745 0.04935 0.03654 22 1PX -0.00826 -0.09438 -0.28219 -0.11862 -0.02316 23 1PY -0.00038 -0.16950 -0.07004 -0.02536 0.03233 24 1PZ 0.01957 0.06733 0.24080 0.06853 0.03950 25 10 C 1S -0.40153 -0.02486 -0.06847 -0.06545 0.36050 26 1PX 0.01685 -0.03796 -0.01851 -0.17721 -0.02993 27 1PY 0.02843 -0.00077 0.00250 -0.01571 -0.14042 28 1PZ -0.04897 -0.01346 -0.10901 0.23964 -0.01610 29 11 H 1S -0.19965 -0.00843 -0.02032 -0.01845 0.25222 30 12 C 1S -0.08194 -0.07388 0.01501 -0.29207 -0.20141 31 1PX 0.07458 -0.02252 -0.00574 0.01540 -0.16957 32 1PY 0.19322 -0.01570 -0.00090 0.19863 -0.22978 33 1PZ -0.06511 -0.01165 -0.03035 0.01259 0.14876 34 13 H 1S -0.04015 -0.03279 0.01731 -0.18694 -0.14456 35 14 C 1S 0.36571 -0.07577 -0.00655 0.29936 -0.19733 36 1PX -0.07283 -0.02277 0.01181 -0.01858 -0.17669 37 1PY 0.12211 0.01393 -0.01123 0.19188 0.22130 38 1PZ 0.05500 -0.01230 0.02629 -0.00961 0.15713 39 15 H 1S 0.16211 -0.03362 -0.01278 0.19121 -0.14193 40 16 C 1S 0.43953 -0.03023 0.05246 0.05824 0.36284 41 1PX 0.07988 -0.03925 0.02407 0.17801 -0.02920 42 1PY 0.00626 -0.00147 -0.00936 -0.00493 0.13990 43 1PZ -0.05288 -0.01687 0.11163 -0.23934 -0.01047 44 17 H 1S 0.20142 -0.01189 0.00783 0.01275 0.25234 45 18 C 1S 0.10837 -0.02624 0.17493 -0.31661 -0.15307 46 1PX 0.03668 -0.02623 0.01085 0.02847 0.03905 47 1PY 0.14861 -0.00294 0.09106 -0.17300 0.15656 48 1PZ -0.08529 -0.00028 0.01211 -0.03277 -0.18545 49 19 H 1S 0.05484 -0.02157 0.10316 -0.17590 -0.10062 50 20 H 1S 0.04651 0.00664 0.09330 -0.19304 -0.08697 51 21 C 1S -0.31958 -0.02007 -0.16799 0.31900 -0.15219 52 1PX -0.01720 -0.02556 -0.01371 -0.02525 0.04334 53 1PY 0.10700 -0.00121 0.09753 -0.17243 -0.14868 54 1PZ 0.05888 -0.00118 -0.00205 0.02851 -0.19113 55 22 H 1S -0.14612 0.00959 -0.08976 0.19375 -0.08534 56 23 H 1S -0.14750 -0.01807 -0.09907 0.17798 -0.10123 11 12 13 14 15 O O O O O Eigenvalues -- -0.65817 -0.64670 -0.62514 -0.59859 -0.57335 1 1 C 1S -0.10138 0.00790 0.02806 0.00110 0.14256 2 1PX 0.30061 0.25254 -0.04693 -0.00756 -0.31510 3 1PY 0.00363 -0.00685 -0.00762 0.15924 -0.00658 4 1PZ -0.09163 0.41141 0.22262 -0.00655 0.14989 5 2 C 1S -0.07593 0.00821 0.04032 0.03915 -0.02116 6 1PX -0.07025 0.09649 0.14101 0.10453 -0.25174 7 1PY -0.26905 0.03666 0.08714 0.03352 0.18062 8 1PZ 0.22868 0.15564 -0.02540 -0.05829 0.21057 9 3 C 1S -0.07598 0.00835 0.03941 -0.04294 -0.02243 10 1PX -0.07475 0.09629 0.14592 -0.11068 -0.25071 11 1PY 0.25792 -0.04409 -0.08594 0.02673 -0.19103 12 1PZ 0.23958 0.15141 -0.03269 0.06789 0.20256 13 4 H 1S -0.21966 -0.23289 0.00028 0.00699 0.25588 14 5 H 1S -0.26915 -0.01809 0.08877 0.08922 -0.06872 15 6 H 1S -0.26855 -0.01350 0.09335 -0.09616 -0.07128 16 7 H 1S -0.10182 0.29952 0.15786 -0.00706 0.16033 17 8 O 1S -0.14650 -0.00881 0.12220 0.02277 -0.15562 18 1PX 0.08455 0.24081 0.01842 0.13175 0.32020 19 1PY 0.28278 -0.04364 -0.20450 -0.03554 0.01483 20 1PZ 0.08004 0.23491 0.10687 -0.12300 -0.29221 21 9 O 1S -0.14598 -0.00925 0.12223 -0.03077 -0.15340 22 1PX 0.08787 0.23848 0.02010 -0.13252 0.32310 23 1PY -0.28362 0.03457 0.19866 -0.05063 0.00530 24 1PZ 0.06711 0.23864 0.11087 0.10790 -0.29014 25 10 C 1S 0.03401 -0.01641 -0.05830 -0.21710 0.01232 26 1PX 0.02929 -0.10348 -0.02911 0.13618 -0.01146 27 1PY 0.12851 -0.10333 0.29958 0.17748 0.02534 28 1PZ 0.04890 -0.06311 -0.00468 0.00516 0.07379 29 11 H 1S -0.07670 0.07304 -0.21638 -0.24452 -0.01342 30 12 C 1S -0.01760 0.02941 -0.03380 0.23035 0.01709 31 1PX -0.07022 0.05644 -0.19289 0.13045 0.04282 32 1PY 0.05561 -0.02333 0.18782 -0.12397 0.07102 33 1PZ 0.13399 -0.15188 0.17046 -0.10831 0.04183 34 13 H 1S -0.10885 0.10799 -0.21978 0.25329 -0.01776 35 14 C 1S -0.01362 0.02287 -0.04124 -0.23034 0.02317 36 1PX -0.06818 0.05331 -0.18985 -0.12501 0.05083 37 1PY -0.06046 0.02666 -0.20410 -0.13134 -0.06710 38 1PZ 0.13142 -0.14858 0.16483 0.10314 0.03382 39 15 H 1S -0.10585 0.10150 -0.22647 -0.25246 -0.00850 40 16 C 1S 0.03335 -0.01012 -0.05235 0.21820 0.00574 41 1PX 0.03570 -0.11307 -0.02578 -0.14087 -0.00923 42 1PY -0.13311 0.10505 -0.29460 0.17386 -0.02810 43 1PZ 0.04409 -0.05835 -0.01672 0.00198 0.07264 44 17 H 1S -0.08000 0.07789 -0.20970 0.24455 -0.01621 45 18 C 1S -0.03471 -0.03326 -0.01988 -0.16741 -0.00701 46 1PX 0.03948 -0.23157 -0.00869 0.00603 -0.00095 47 1PY -0.02864 0.05355 -0.14398 -0.06223 0.01958 48 1PZ -0.12943 0.00943 -0.15907 -0.17534 -0.08397 49 19 H 1S -0.06425 -0.09364 -0.12012 -0.17189 -0.04004 50 20 H 1S -0.06785 0.15858 -0.05614 -0.12807 -0.01120 51 21 C 1S -0.03459 -0.02717 -0.01501 0.16904 -0.00945 52 1PX 0.03892 -0.22951 -0.01198 -0.00780 0.00165 53 1PY 0.03420 -0.06141 0.14802 -0.06668 -0.01506 54 1PZ -0.12730 0.01078 -0.14972 0.17348 -0.08963 55 22 H 1S -0.06630 0.16284 -0.05073 0.12682 -0.01409 56 23 H 1S -0.06512 -0.08611 -0.11716 0.17275 -0.04364 16 17 18 19 20 O O O O O Eigenvalues -- -0.57102 -0.55780 -0.52556 -0.50528 -0.50144 1 1 C 1S -0.00009 0.04373 -0.00887 0.00565 0.06610 2 1PX 0.00242 0.15467 0.01952 0.03729 0.36221 3 1PY 0.33325 -0.01187 0.00279 -0.03958 0.00830 4 1PZ 0.01836 0.32226 0.06758 -0.01492 -0.10635 5 2 C 1S 0.19036 0.03110 0.03814 -0.04464 -0.05940 6 1PX 0.17672 -0.06293 0.03872 0.01675 -0.07041 7 1PY 0.12609 0.02000 -0.06851 0.03134 0.39888 8 1PZ -0.24500 -0.03848 -0.05208 0.01318 -0.17403 9 3 C 1S -0.18891 0.03837 0.03451 0.03326 -0.06641 10 1PX -0.17988 -0.05596 0.03702 -0.02352 -0.05827 11 1PY 0.11463 -0.02204 0.07301 -0.04240 -0.38993 12 1PZ 0.24424 -0.04382 -0.04598 -0.04811 -0.18077 13 4 H 1S -0.00561 -0.15867 -0.03536 -0.02094 -0.20815 14 5 H 1S 0.31203 0.03007 0.01218 0.00213 0.24321 15 6 H 1S -0.31028 0.03704 0.00697 0.04454 0.23592 16 7 H 1S 0.00766 0.24647 0.03303 -0.00401 -0.00916 17 8 O 1S 0.08468 -0.00587 0.04745 -0.03490 -0.12908 18 1PX 0.27921 0.12155 -0.03796 -0.06837 -0.00482 19 1PY -0.12047 -0.01101 -0.07130 0.11637 0.29181 20 1PZ -0.16179 0.06192 0.07161 -0.09482 -0.03491 21 9 O 1S -0.08215 -0.00232 0.04338 0.00972 -0.13364 22 1PX -0.27458 0.12801 -0.04205 0.05998 -0.01832 23 1PY -0.12504 0.01582 0.06025 0.05287 -0.30680 24 1PZ 0.16270 0.05728 0.07814 0.09402 -0.07390 25 10 C 1S 0.11869 -0.02277 0.01617 0.08273 -0.01287 26 1PX 0.02208 0.20546 -0.15688 0.14346 -0.04070 27 1PY -0.05913 -0.00790 -0.05452 0.39176 -0.03578 28 1PZ 0.04413 -0.02118 0.35694 0.07222 0.02011 29 11 H 1S 0.09158 -0.02637 0.03937 -0.26851 0.02974 30 12 C 1S -0.05469 0.00133 -0.00516 0.01831 0.01058 31 1PX -0.03872 0.01336 0.23482 -0.18165 -0.00708 32 1PY 0.02164 -0.11453 0.28493 0.02959 0.14578 33 1PZ 0.08501 0.12215 -0.07631 0.25361 0.02134 34 13 H 1S -0.09229 -0.01625 0.03411 -0.20482 -0.05854 35 14 C 1S 0.05416 -0.00404 -0.00771 -0.01699 0.01270 36 1PX 0.03167 0.00672 0.24100 0.18489 -0.03559 37 1PY 0.02889 0.10813 -0.27626 0.01984 -0.15267 38 1PZ -0.07795 0.12836 -0.08261 -0.24713 0.06603 39 15 H 1S 0.08772 -0.02182 0.02900 0.19516 -0.09801 40 16 C 1S -0.12096 -0.01766 0.01612 -0.08244 0.00210 41 1PX -0.01464 0.20219 -0.15728 -0.16352 -0.00455 42 1PY -0.06233 0.02677 0.03511 0.38812 -0.03369 43 1PZ -0.05520 -0.02389 0.35645 -0.04632 0.03342 44 17 H 1S -0.09615 -0.01392 0.03946 0.26905 -0.01789 45 18 C 1S 0.07277 -0.03348 -0.00649 -0.03428 0.00107 46 1PX -0.03975 0.37730 0.19564 -0.19431 -0.01945 47 1PY 0.02072 0.00989 0.27434 0.00896 0.04486 48 1PZ 0.10664 0.21075 -0.21806 0.12245 -0.02419 49 19 H 1S 0.07306 0.25873 0.04222 -0.04346 -0.01241 50 20 H 1S 0.08602 -0.19012 -0.10372 0.14250 0.01806 51 21 C 1S -0.07328 -0.02722 -0.00685 0.03545 -0.00573 52 1PX 0.04655 0.37611 0.20355 0.18651 -0.06176 53 1PY 0.03253 -0.01266 -0.26145 0.01664 -0.04695 54 1PZ -0.09658 0.21776 -0.22785 -0.13169 -0.00744 55 22 H 1S -0.08856 -0.18822 -0.10335 -0.13810 0.04867 56 23 H 1S -0.06876 0.26342 0.03960 0.03217 -0.02577 21 22 23 24 25 O O O O O Eigenvalues -- -0.49092 -0.48918 -0.47506 -0.46330 -0.43259 1 1 C 1S 0.02778 -0.00116 0.00198 0.04225 -0.00073 2 1PX 0.07709 0.00179 0.00401 -0.09428 0.00121 3 1PY 0.00396 -0.22188 -0.06466 0.00442 0.00746 4 1PZ 0.00790 -0.00014 -0.00652 -0.24617 0.00633 5 2 C 1S -0.00204 -0.07512 -0.00339 0.01233 0.01796 6 1PX 0.01778 0.08189 0.17173 0.24247 0.04842 7 1PY 0.09360 0.03367 0.03487 0.14951 0.01147 8 1PZ -0.01522 -0.18681 0.08054 0.25216 0.04501 9 3 C 1S -0.00544 0.07466 0.00331 0.00921 -0.01931 10 1PX 0.02414 -0.08699 -0.15854 0.24947 -0.05675 11 1PY -0.09350 0.03159 0.01590 -0.15936 0.02272 12 1PZ -0.02095 0.18002 -0.07086 0.25359 -0.04627 13 4 H 1S -0.04466 -0.00237 -0.00019 0.17612 -0.00359 14 5 H 1S 0.06121 0.08878 0.01382 0.02554 0.01073 15 6 H 1S 0.06238 -0.08898 -0.00784 0.02969 -0.01885 16 7 H 1S 0.01216 0.00353 -0.00342 -0.21524 0.00508 17 8 O 1S -0.01431 -0.18256 -0.06021 -0.03052 0.00073 18 1PX 0.00680 0.22594 -0.21780 0.17001 -0.21551 19 1PY 0.03816 0.54411 0.23915 0.07266 0.00227 20 1PZ 0.02198 0.10007 -0.38311 0.18789 -0.27732 21 9 O 1S -0.02018 0.18595 0.05670 -0.02934 0.00048 22 1PX 0.00693 -0.23694 0.21690 0.14342 0.20826 23 1PY -0.05727 0.55075 0.21427 -0.07584 -0.00440 24 1PZ 0.01295 -0.07587 0.39731 0.15155 0.26743 25 10 C 1S 0.00989 0.00392 -0.01274 -0.01886 0.03836 26 1PX -0.04360 -0.04887 0.07973 -0.19534 -0.16766 27 1PY 0.06525 0.02559 -0.21347 -0.02318 0.10766 28 1PZ 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-0.09962 55 22 H 1S 0.26649 0.03875 -0.01803 -0.17522 0.06934 56 23 H 1S -0.31949 -0.00590 0.00303 0.03289 0.18769 51 52 53 54 55 V V V V V Eigenvalues -- 0.22342 0.23076 0.23436 0.23744 0.23955 1 1 C 1S 0.00042 0.02543 0.00143 0.00118 -0.00216 2 1PX 0.00047 -0.00860 -0.00071 -0.00036 0.00108 3 1PY -0.00766 -0.00020 -0.00140 -0.01291 -0.00178 4 1PZ -0.00030 0.02573 0.00179 0.00118 -0.00298 5 2 C 1S -0.00274 -0.01519 0.00593 -0.00630 -0.00301 6 1PX 0.00118 -0.00382 0.01423 0.01218 -0.00296 7 1PY 0.00048 -0.01480 0.02372 0.00532 0.00829 8 1PZ -0.00182 0.00124 -0.00652 -0.00459 -0.00686 9 3 C 1S -0.00154 -0.01468 -0.00712 0.00575 0.00502 10 1PX -0.00246 -0.00176 -0.01458 -0.01161 0.00141 11 1PY 0.00459 0.01112 0.02398 0.00537 0.00624 12 1PZ 0.00431 0.00028 0.00712 0.00467 0.00771 13 4 H 1S 0.00008 -0.01345 -0.00083 -0.00055 0.00115 14 5 H 1S -0.00350 0.02228 -0.03135 -0.00435 -0.00620 15 6 H 1S 0.01080 0.01769 0.03248 0.00511 0.00419 16 7 H 1S -0.00019 -0.05403 -0.00357 -0.00295 0.00564 17 8 O 1S -0.00013 0.00142 -0.00105 -0.00080 -0.00026 18 1PX 0.00363 0.00145 0.00098 0.00737 0.00019 19 1PY -0.00475 0.00064 -0.00280 -0.00790 -0.00255 20 1PZ 0.00351 -0.01090 -0.00249 0.01194 0.00205 21 9 O 1S 0.00010 0.00123 0.00119 0.00100 -0.00018 22 1PX -0.00259 0.00197 -0.00113 -0.00733 0.00026 23 1PY -0.00380 0.00083 -0.00333 -0.00768 -0.00150 24 1PZ -0.00412 -0.01062 0.00091 -0.01313 0.00065 25 10 C 1S 0.11222 0.17049 0.18976 0.10145 -0.04574 26 1PX 0.07528 0.02575 -0.06384 0.07526 -0.07286 27 1PY -0.06598 -0.18203 -0.25429 0.00398 -0.31092 28 1PZ -0.00506 -0.04085 0.03467 -0.09079 -0.04190 29 11 H 1S -0.12899 -0.27399 -0.33318 -0.05272 -0.22383 30 12 C 1S -0.04704 -0.21818 0.30807 -0.02896 0.04677 31 1PX 0.00089 -0.09569 0.12687 0.12142 -0.23770 32 1PY 0.09599 0.16461 0.13730 0.02117 0.23508 33 1PZ -0.01742 0.12404 -0.15907 -0.11540 0.29780 34 13 H 1S 0.06804 0.34174 -0.31340 -0.09407 0.33902 35 14 C 1S 0.05231 -0.18784 -0.32203 0.03405 -0.07889 36 1PX -0.00369 -0.07307 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1S 0.40426 0.18339 0.03623 -0.28563 -0.12382 56 V Eigenvalues -- 0.24056 1 1 C 1S -0.02440 2 1PX 0.01328 3 1PY 0.00079 4 1PZ -0.03436 5 2 C 1S 0.00839 6 1PX -0.00743 7 1PY 0.00453 8 1PZ 0.00705 9 3 C 1S 0.00804 10 1PX -0.00782 11 1PY -0.00602 12 1PZ 0.00529 13 4 H 1S 0.01357 14 5 H 1S -0.00575 15 6 H 1S -0.00636 16 7 H 1S 0.06601 17 8 O 1S -0.00233 18 1PX 0.00342 19 1PY -0.00675 20 1PZ 0.01510 21 9 O 1S -0.00240 22 1PX 0.00285 23 1PY 0.00616 24 1PZ 0.01495 25 10 C 1S 0.04659 26 1PX 0.13607 27 1PY 0.02453 28 1PZ -0.18346 29 11 H 1S -0.00811 30 12 C 1S -0.23147 31 1PX -0.00516 32 1PY 0.16337 33 1PZ 0.04489 34 13 H 1S 0.24199 35 14 C 1S -0.22927 36 1PX -0.04618 37 1PY -0.19671 38 1PZ 0.09518 39 15 H 1S 0.30678 40 16 C 1S 0.02895 41 1PX 0.11862 42 1PY 0.02766 43 1PZ -0.18145 44 17 H 1S -0.03105 45 18 C 1S 0.31108 46 1PX -0.05913 47 1PY 0.17590 48 1PZ 0.08248 49 19 H 1S -0.22921 50 20 H 1S -0.28910 51 21 C 1S 0.30068 52 1PX -0.06939 53 1PY -0.18898 54 1PZ 0.08548 55 22 H 1S -0.29601 56 23 H 1S -0.22468 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12628 2 1PX -0.10785 0.96449 3 1PY -0.00262 -0.00032 0.69090 4 1PZ 0.08522 0.10431 -0.00711 1.01039 5 2 C 1S 0.02073 0.00174 0.04170 -0.00340 1.12970 6 1PX -0.02195 0.01313 0.04789 -0.01720 0.11141 7 1PY 0.04980 0.02560 -0.01622 -0.02377 0.02869 8 1PZ 0.03514 0.00076 -0.05704 -0.01245 -0.07982 9 3 C 1S 0.02047 0.00194 -0.04151 -0.00499 0.33261 10 1PX -0.02124 0.01393 -0.04583 -0.02018 0.07716 11 1PY -0.05165 -0.02524 -0.02041 0.02316 0.49139 12 1PZ 0.03309 -0.00115 0.05727 -0.00930 0.06880 13 4 H 1S 0.55914 -0.74763 0.00186 -0.29241 0.02748 14 5 H 1S 0.04613 0.04778 0.07514 -0.03439 0.61815 15 6 H 1S 0.04667 0.04932 -0.07345 -0.03852 -0.04422 16 7 H 1S 0.56158 0.12438 -0.01789 0.79051 0.02610 17 8 O 1S 0.06132 0.12102 -0.23617 -0.10147 0.01754 18 1PX -0.16247 -0.06808 0.30725 0.14703 -0.01330 19 1PY 0.33590 0.40048 -0.44223 -0.33147 -0.06849 20 1PZ 0.13400 0.14420 -0.28238 -0.01484 -0.03245 21 9 O 1S 0.06166 0.11827 0.24254 -0.09057 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0.14224 0.02395 0.13982 0.01400 -0.01305 32 1PY -0.01416 -0.00398 -0.01777 0.00102 -0.00069 33 1PZ 0.11272 0.01992 0.11109 0.01191 -0.01005 34 13 H 1S 0.00578 -0.00071 0.00299 0.00483 0.01748 35 14 C 1S 0.00265 -0.00651 -0.00400 -0.00621 -0.01029 36 1PX -0.01203 0.02194 -0.00545 0.04548 0.15125 37 1PY 0.00074 0.00149 0.00134 0.00662 0.01560 38 1PZ -0.00914 0.01493 -0.01711 0.03594 0.12187 39 15 H 1S 0.01748 0.00092 0.01551 0.00324 0.00590 40 16 C 1S 0.09048 0.01674 0.08842 -0.00408 -0.01619 41 1PX -0.26252 -0.06599 -0.24710 0.00182 -0.00370 42 1PY -0.11497 -0.01416 -0.08574 0.00683 -0.00673 43 1PZ -0.18249 -0.03706 -0.13934 0.00087 -0.00444 44 17 H 1S -0.00680 0.00424 0.00579 0.00779 -0.01268 45 18 C 1S -0.00767 0.00046 -0.00059 -0.00981 -0.02198 46 1PX 0.02388 0.00421 0.00309 -0.00192 -0.00710 47 1PY 0.00047 0.00432 -0.00114 0.00153 0.00495 48 1PZ 0.01001 -0.00010 -0.00288 0.01061 0.03753 49 19 H 1S 0.04094 0.00526 0.03253 0.00538 0.01158 50 20 H 1S -0.02484 -0.00078 -0.01011 0.00193 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0.000000 0.000000 0.000000 0.000000 13 H 0.858371 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.208047 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857714 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.078326 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.869889 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258496 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861844 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857138 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.256935 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856852 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862025 Mulliken charges: 1 1 C 0.207935 2 C 0.004265 3 C 0.002323 4 H 0.127912 5 H 0.180490 6 H 0.181626 7 H 0.124226 8 O -0.421439 9 O -0.425501 10 C -0.087706 11 H 0.130330 12 C -0.198825 13 H 0.141629 14 C -0.208047 15 H 0.142286 16 C -0.078326 17 H 0.130111 18 C -0.258496 19 H 0.138156 20 H 0.142862 21 C -0.256935 22 H 0.143148 23 H 0.137975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460074 2 C 0.184755 3 C 0.183949 8 O -0.421439 9 O -0.425501 10 C 0.042624 12 C -0.057195 14 C -0.065761 16 C 0.051785 18 C 0.022522 21 C 0.024188 APT charges: 1 1 C 0.397847 2 C 0.142395 3 C 0.165023 4 H 0.101247 5 H 0.157976 6 H 0.155367 7 H 0.069017 8 O -0.612143 9 O -0.595741 10 C -0.039546 11 H 0.124661 12 C -0.241652 13 H 0.167078 14 C -0.265219 15 H 0.169233 16 C -0.024657 17 H 0.127357 18 C -0.261807 19 H 0.131278 20 H 0.131214 21 C -0.261747 22 H 0.130932 23 H 0.131807 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.568112 2 C 0.300371 3 C 0.320390 8 O -0.612143 9 O -0.595741 10 C 0.085115 12 C -0.074574 14 C -0.095986 16 C 0.102700 18 C 0.000685 21 C 0.000992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1499 Y= -0.0208 Z= 0.2425 Tot= 0.2858 N-N= 3.833752218333D+02 E-N=-6.904458791481D+02 KE=-3.755580555383D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171510 -1.026135 2 O -1.084401 -1.115712 3 O -1.062594 -0.869149 4 O -0.972790 -0.972746 5 O -0.947462 -0.970484 6 O -0.946180 -0.980866 7 O -0.872805 -0.803908 8 O -0.806347 -0.746342 9 O -0.785678 -0.808400 10 O -0.763749 -0.793221 11 O -0.658169 -0.623702 12 O -0.646701 -0.616136 13 O -0.625143 -0.620671 14 O -0.598594 -0.642041 15 O -0.573352 -0.471953 16 O -0.571017 -0.540610 17 O -0.557799 -0.580237 18 O -0.525558 -0.500303 19 O -0.505282 -0.527874 20 O -0.501438 -0.460628 21 O -0.490915 -0.517797 22 O -0.489184 -0.345225 23 O -0.475057 -0.409139 24 O -0.463300 -0.467861 25 O -0.432586 -0.424875 26 O -0.424802 -0.432193 27 O -0.422398 -0.444380 28 O -0.393441 -0.390796 29 O -0.310168 -0.372395 30 O -0.301961 -0.302123 31 V 0.012527 -0.289590 32 V 0.016867 -0.291906 33 V 0.058471 -0.187471 34 V 0.078343 -0.152129 35 V 0.085645 -0.259087 36 V 0.108389 -0.134036 37 V 0.150491 -0.219201 38 V 0.153159 -0.229805 39 V 0.158890 -0.127486 40 V 0.167671 -0.188242 41 V 0.177404 -0.273269 42 V 0.178569 -0.223695 43 V 0.183951 -0.188398 44 V 0.184759 -0.246009 45 V 0.196905 -0.239622 46 V 0.203450 -0.255226 47 V 0.207820 -0.257531 48 V 0.208629 -0.241348 49 V 0.215196 -0.267987 50 V 0.217708 -0.266160 51 V 0.223418 -0.252548 52 V 0.230762 -0.265177 53 V 0.234361 -0.248507 54 V 0.237441 -0.265615 55 V 0.239552 -0.210148 56 V 0.240562 -0.246951 Total kinetic energy from orbitals=-3.755580555383D+01 Exact polarizability: 95.692 0.637 86.872 -11.021 0.200 61.381 Approx polarizability: 75.894 0.754 83.545 -13.835 0.447 46.056 Calling FoFJK, ICntrl= 100127 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 0.000007105 0.000010915 0.000002393 2 6 -0.009481469 -0.003589673 -0.006173036 3 6 -0.008740909 0.003434613 -0.005440136 4 1 0.000005560 -0.000000975 0.000006580 5 1 -0.000006656 0.000004956 0.000016442 6 1 -0.000000641 -0.000015520 -0.000005544 7 1 0.000002441 -0.000002671 0.000006073 8 8 -0.000006735 -0.000008823 -0.000002806 9 8 -0.000010558 0.000013406 0.000008446 10 6 0.008764291 -0.003426930 0.005440270 11 1 -0.000007976 0.000013790 0.000001359 12 6 -0.000005787 -0.000014266 -0.000000636 13 1 0.000007958 0.000004033 0.000005316 14 6 -0.000022386 0.000010398 0.000005339 15 1 0.000008575 0.000001374 -0.000002901 16 6 0.009505838 0.003563046 0.006134450 17 1 0.000000756 -0.000003401 0.000002239 18 6 -0.000003540 -0.000028639 -0.000023773 19 1 -0.000005060 0.000006427 0.000013790 20 1 -0.000010025 0.000005623 0.000002828 21 6 -0.000035220 0.000032931 -0.000010253 22 1 0.000012203 -0.000002532 0.000000607 23 1 0.000022235 -0.000008082 0.000012954 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505838 RMS 0.002738704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010623498 RMS 0.001140190 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 --- -0.06454 0.00137 0.00156 0.00164 0.00386 Eigenvalues --- 0.00675 0.01054 0.01159 0.01207 0.01482 Eigenvalues --- 0.01711 0.01731 0.01817 0.02200 0.02201 Eigenvalues --- 0.02414 0.02455 0.02713 0.02963 0.03097 Eigenvalues --- 0.03162 0.03659 0.03856 0.03952 0.04432 Eigenvalues --- 0.04596 0.04676 0.04858 0.05360 0.05465 Eigenvalues --- 0.06009 0.06227 0.06436 0.07605 0.09323 Eigenvalues --- 0.10199 0.10235 0.10599 0.12867 0.15474 Eigenvalues --- 0.18486 0.20208 0.22634 0.22833 0.23479 Eigenvalues --- 0.24173 0.24933 0.26070 0.26113 0.26416 Eigenvalues --- 0.26592 0.26645 0.27634 0.28331 0.29441 Eigenvalues --- 0.30239 0.32530 0.32702 0.35229 0.40175 Eigenvalues --- 0.50346 0.50801 0.59422 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 R18 1 0.57783 0.55601 -0.16668 0.16405 0.13902 D23 R5 D35 R20 D15 1 0.13417 -0.13256 -0.12806 -0.11675 -0.11632 RFO step: Lambda0=2.479610132D-03 Lambda=-1.11384575D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01357651 RMS(Int)= 0.00042075 Iteration 2 RMS(Cart)= 0.00035199 RMS(Int)= 0.00023065 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07533 -0.00001 0.00000 0.00009 0.00009 2.07542 R2 2.07383 0.00064 0.00000 0.00047 0.00048 2.07431 R3 2.74694 -0.00018 0.00000 -0.00133 -0.00157 2.74537 R4 2.74487 -0.00025 0.00000 -0.00141 -0.00159 2.74329 R5 2.62462 -0.00118 0.00000 0.02318 0.02315 2.64778 R6 2.02839 -0.00001 0.00000 0.00160 0.00160 2.02999 R7 2.67221 -0.00045 0.00000 -0.00014 -0.00012 2.67209 R8 4.05588 0.01062 0.00000 -0.05001 -0.05010 4.00578 R9 2.02546 0.00001 0.00000 0.00198 0.00198 2.02744 R10 2.66621 -0.00041 0.00000 0.00019 0.00021 2.66642 R11 4.14273 0.00996 0.00000 -0.07106 -0.07123 4.07151 R12 4.30389 0.00088 0.00000 -0.01119 -0.01112 4.29277 R13 4.32008 0.00078 0.00000 -0.02151 -0.02137 4.29870 R14 2.05948 -0.00001 0.00000 -0.00099 -0.00099 2.05849 R15 2.60467 0.00036 0.00000 0.02166 0.02176 2.62643 R16 2.84636 0.00017 0.00000 0.00145 0.00152 2.84788 R17 2.05148 0.00000 0.00000 -0.00009 -0.00009 2.05139 R18 2.68114 0.00074 0.00000 -0.02479 -0.02454 2.65660 R19 2.05060 0.00001 0.00000 0.00002 0.00002 2.05061 R20 2.60858 0.00032 0.00000 0.02142 0.02155 2.63013 R21 2.06090 0.00000 0.00000 -0.00103 -0.00103 2.05986 R22 2.84930 0.00013 0.00000 0.00109 0.00106 2.85036 R23 2.09848 0.00001 0.00000 -0.00083 -0.00083 2.09765 R24 2.09458 0.00052 0.00000 0.00004 0.00007 2.09466 R25 2.91118 0.00003 0.00000 0.00068 0.00059 2.91177 R26 2.09540 0.00044 0.00000 -0.00019 -0.00015 2.09526 R27 2.09837 0.00003 0.00000 -0.00071 -0.00071 2.09766 A1 2.02311 0.00009 0.00000 -0.00084 -0.00081 2.02229 A2 1.88914 -0.00009 0.00000 -0.00114 -0.00115 1.88799 A3 1.88984 -0.00012 0.00000 -0.00102 -0.00106 1.88879 A4 1.89680 -0.00010 0.00000 0.00089 0.00091 1.89771 A5 1.89800 -0.00005 0.00000 0.00071 0.00080 1.89880 A6 1.86043 0.00029 0.00000 0.00160 0.00150 1.86192 A7 2.31792 -0.00014 0.00000 -0.02334 -0.02421 2.29371 A8 1.90831 0.00035 0.00000 -0.00434 -0.00440 1.90390 A9 1.88713 -0.00052 0.00000 -0.00107 -0.00114 1.88599 A10 1.93964 0.00001 0.00000 -0.00161 -0.00258 1.93706 A11 1.49809 0.00063 0.00000 0.05109 0.05162 1.54971 A12 1.78730 -0.00067 0.00000 0.00427 0.00425 1.79155 A13 2.32968 -0.00016 0.00000 -0.02421 -0.02543 2.30424 A14 1.91253 0.00028 0.00000 -0.00470 -0.00483 1.90770 A15 1.87667 -0.00037 0.00000 -0.00001 -0.00003 1.87664 A16 1.94566 0.00005 0.00000 -0.00181 -0.00307 1.94259 A17 1.46869 0.00055 0.00000 0.05801 0.05872 1.52741 A18 1.78549 -0.00067 0.00000 0.00429 0.00425 1.78974 A19 1.79662 0.00124 0.00000 0.01360 0.01360 1.81022 A20 1.79109 0.00119 0.00000 0.01547 0.01550 1.80659 A21 1.06691 -0.00035 0.00000 0.00482 0.00471 1.07162 A22 1.87116 -0.00046 0.00000 0.00337 0.00345 1.87460 A23 1.87157 -0.00047 0.00000 0.00331 0.00333 1.87490 A24 1.70996 -0.00035 0.00000 0.00259 0.00250 1.71246 A25 1.65186 0.00066 0.00000 0.01316 0.01331 1.66518 A26 1.66704 -0.00044 0.00000 0.02389 0.02405 1.69110 A27 2.11237 0.00020 0.00000 -0.00514 -0.00523 2.10714 A28 2.00183 0.00013 0.00000 0.00268 0.00238 2.00420 A29 2.11206 -0.00030 0.00000 -0.01177 -0.01232 2.09973 A30 2.12119 -0.00007 0.00000 -0.00711 -0.00706 2.11413 A31 2.06230 0.00014 0.00000 -0.00327 -0.00340 2.05889 A32 2.08503 -0.00004 0.00000 0.01172 0.01179 2.09681 A33 2.08662 -0.00003 0.00000 0.01162 0.01167 2.09829 A34 2.05933 0.00011 0.00000 -0.00274 -0.00286 2.05647 A35 2.12192 -0.00005 0.00000 -0.00729 -0.00726 2.11466 A36 1.66785 0.00059 0.00000 0.00914 0.00927 1.67713 A37 1.70209 -0.00024 0.00000 0.00817 0.00808 1.71017 A38 1.68825 -0.00053 0.00000 0.01851 0.01864 1.70689 A39 2.11076 0.00018 0.00000 -0.00568 -0.00575 2.10501 A40 2.10477 -0.00025 0.00000 -0.01073 -0.01114 2.09362 A41 1.99962 0.00013 0.00000 0.00248 0.00220 2.00181 A42 1.87889 -0.00018 0.00000 0.00453 0.00452 1.88341 A43 1.92057 0.00019 0.00000 -0.00236 -0.00226 1.91831 A44 1.97180 0.00028 0.00000 -0.00383 -0.00391 1.96789 A45 1.84541 0.00015 0.00000 0.00127 0.00126 1.84667 A46 1.91172 -0.00021 0.00000 0.00083 0.00085 1.91257 A47 1.93043 -0.00024 0.00000 0.00006 0.00001 1.93044 A48 2.15769 0.00035 0.00000 -0.01213 -0.01218 2.14551 A49 1.97183 0.00028 0.00000 -0.00377 -0.00379 1.96804 A50 1.91940 0.00013 0.00000 -0.00238 -0.00227 1.91714 A51 1.88083 -0.00013 0.00000 0.00411 0.00408 1.88491 A52 1.93016 -0.00018 0.00000 0.00029 0.00018 1.93033 A53 1.91186 -0.00024 0.00000 0.00081 0.00082 1.91268 A54 1.84476 0.00012 0.00000 0.00141 0.00144 1.84620 A55 2.15715 0.00037 0.00000 -0.00947 -0.00959 2.14756 D1 -2.59595 -0.00002 0.00000 0.00567 0.00569 -2.59026 D2 2.59020 0.00000 0.00000 -0.00336 -0.00340 2.58681 D3 1.55595 0.00010 0.00000 0.00706 0.00706 1.56300 D4 0.45891 0.00012 0.00000 -0.00197 -0.00203 0.45688 D5 -0.46279 -0.00016 0.00000 0.00429 0.00435 -0.45843 D6 -1.55982 -0.00014 0.00000 -0.00473 -0.00473 -1.56456 D7 2.06278 0.00012 0.00000 0.01740 0.01743 2.08021 D8 -2.00965 0.00012 0.00000 0.01618 0.01625 -1.99340 D9 0.03324 0.00016 0.00000 0.01832 0.01846 0.05170 D10 -2.06681 -0.00012 0.00000 -0.01658 -0.01661 -2.08342 D11 2.00436 -0.00012 0.00000 -0.01532 -0.01543 1.98894 D12 -0.03774 -0.00014 0.00000 -0.01758 -0.01771 -0.05544 D13 0.04526 -0.00003 0.00000 -0.01089 -0.01081 0.03445 D14 -2.58660 -0.00051 0.00000 0.06499 0.06432 -2.52229 D15 1.76880 0.00032 0.00000 0.06222 0.06166 1.83046 D16 2.62423 0.00051 0.00000 -0.07454 -0.07378 2.55046 D17 -0.00763 0.00004 0.00000 0.00134 0.00135 -0.00628 D18 -1.93541 0.00087 0.00000 -0.00143 -0.00131 -1.93672 D19 -1.72586 -0.00035 0.00000 -0.07220 -0.07152 -1.79738 D20 1.92546 -0.00083 0.00000 0.00368 0.00360 1.92906 D21 -0.00232 0.00000 0.00000 0.00091 0.00095 -0.00137 D22 0.02854 0.00006 0.00000 0.01027 0.01031 0.03886 D23 2.73719 0.00040 0.00000 -0.04608 -0.04638 2.69081 D24 -1.96993 0.00083 0.00000 0.01115 0.01132 -1.95861 D25 1.02065 -0.00025 0.00000 -0.00237 -0.00236 1.01829 D26 -3.12856 0.00001 0.00000 -0.00459 -0.00453 -3.13309 D27 -1.10450 -0.00002 0.00000 0.00333 0.00342 -1.10108 D28 -1.31587 -0.00023 0.00000 0.00330 0.00307 -1.31279 D29 0.81811 0.00003 0.00000 0.00107 0.00091 0.81901 D30 2.84216 0.00000 0.00000 0.00899 0.00886 2.85102 D31 3.03456 -0.00037 0.00000 -0.00569 -0.00579 3.02877 D32 -1.11465 -0.00011 0.00000 -0.00791 -0.00796 -1.12261 D33 0.90940 -0.00014 0.00000 0.00001 -0.00001 0.90940 D34 -0.01643 -0.00013 0.00000 -0.01236 -0.01242 -0.02885 D35 -2.76771 -0.00040 0.00000 0.05263 0.05309 -2.71462 D36 1.97100 -0.00076 0.00000 -0.01215 -0.01232 1.95868 D37 3.13403 0.00000 0.00000 0.00240 0.00226 3.13628 D38 -1.01549 0.00029 0.00000 0.00045 0.00032 -1.01517 D39 1.11056 0.00002 0.00000 -0.00564 -0.00574 1.10482 D40 -0.81269 -0.00004 0.00000 -0.00359 -0.00336 -0.81604 D41 1.32098 0.00025 0.00000 -0.00554 -0.00529 1.31569 D42 -2.83616 -0.00002 0.00000 -0.01163 -0.01135 -2.84750 D43 1.12035 0.00013 0.00000 0.00571 0.00575 1.12609 D44 -3.02918 0.00042 0.00000 0.00377 0.00381 -3.02537 D45 -0.90312 0.00016 0.00000 -0.00233 -0.00225 -0.90537 D46 -1.20489 -0.00055 0.00000 0.00707 0.00700 -1.19789 D47 0.49563 0.00011 0.00000 0.01853 0.01855 0.51418 D48 1.22936 0.00063 0.00000 -0.01454 -0.01448 1.21488 D49 -0.48044 -0.00012 0.00000 -0.02279 -0.02280 -0.50324 D50 -1.80122 -0.00001 0.00000 -0.01251 -0.01247 -1.81370 D51 1.15609 0.00017 0.00000 -0.00286 -0.00285 1.15324 D52 -0.01753 0.00004 0.00000 -0.00220 -0.00226 -0.01979 D53 2.93979 0.00021 0.00000 0.00745 0.00736 2.94714 D54 2.74912 0.00015 0.00000 -0.04678 -0.04664 2.70248 D55 -0.57675 0.00033 0.00000 -0.03713 -0.03702 -0.61377 D56 -1.18135 -0.00071 0.00000 0.00844 0.00848 -1.17287 D57 0.98448 -0.00063 0.00000 0.00428 0.00428 0.98876 D58 2.98730 -0.00049 0.00000 0.00697 0.00704 2.99433 D59 -2.95126 -0.00013 0.00000 -0.00664 -0.00670 -2.95795 D60 -0.78542 -0.00005 0.00000 -0.01080 -0.01090 -0.79632 D61 1.21740 0.00009 0.00000 -0.00811 -0.00814 1.20926 D62 0.54301 -0.00026 0.00000 0.03664 0.03652 0.57953 D63 2.70884 -0.00018 0.00000 0.03248 0.03232 2.74116 D64 -1.57153 -0.00004 0.00000 0.03517 0.03508 -1.53645 D65 -2.96397 -0.00014 0.00000 -0.00736 -0.00741 -2.97138 D66 -0.00654 0.00001 0.00000 0.00126 0.00130 -0.00524 D67 -0.00273 0.00003 0.00000 0.00008 0.00008 -0.00265 D68 2.95471 0.00018 0.00000 0.00870 0.00879 2.96349 D69 -1.17131 -0.00003 0.00000 0.00772 0.00769 -1.16362 D70 -2.95543 -0.00016 0.00000 -0.00648 -0.00641 -2.96184 D71 0.59507 -0.00035 0.00000 0.03296 0.03289 0.62796 D72 1.78220 0.00012 0.00000 0.01863 0.01860 1.80080 D73 -0.00192 -0.00001 0.00000 0.00444 0.00449 0.00257 D74 -2.73460 -0.00020 0.00000 0.04387 0.04379 -2.69081 D75 -2.98929 0.00041 0.00000 -0.00769 -0.00774 -2.99703 D76 -0.98616 0.00058 0.00000 -0.00493 -0.00494 -0.99110 D77 1.18089 0.00062 0.00000 -0.00944 -0.00945 1.17144 D78 1.53893 0.00010 0.00000 -0.02759 -0.02755 1.51139 D79 -2.74112 0.00028 0.00000 -0.02483 -0.02474 -2.76586 D80 -0.57407 0.00031 0.00000 -0.02933 -0.02926 -0.60333 D81 -1.21827 -0.00009 0.00000 0.01106 0.01109 -1.20718 D82 0.78486 0.00008 0.00000 0.01382 0.01389 0.79875 D83 2.95192 0.00012 0.00000 0.00932 0.00937 2.96129 D84 1.72781 0.00023 0.00000 -0.02002 -0.02002 1.70779 D85 -2.53108 0.00019 0.00000 -0.01519 -0.01514 -2.54622 D86 -0.46300 -0.00010 0.00000 -0.01344 -0.01339 -0.47639 D87 0.01777 -0.00004 0.00000 -0.00403 -0.00403 0.01374 D88 -2.14215 -0.00029 0.00000 0.00164 0.00157 -2.14058 D89 2.11463 -0.00020 0.00000 -0.00073 -0.00077 2.11386 D90 -2.07650 0.00015 0.00000 -0.00784 -0.00779 -2.08429 D91 2.04676 -0.00010 0.00000 -0.00217 -0.00219 2.04457 D92 0.02035 -0.00001 0.00000 -0.00453 -0.00453 0.01582 D93 2.17941 0.00023 0.00000 -0.00990 -0.00984 2.16957 D94 0.01948 -0.00002 0.00000 -0.00424 -0.00424 0.01525 D95 -2.00692 0.00007 0.00000 -0.00660 -0.00658 -2.01350 D96 -1.76087 -0.00020 0.00000 0.02879 0.02877 -1.73210 D97 0.42895 0.00013 0.00000 0.02245 0.02242 0.45136 D98 2.49667 -0.00017 0.00000 0.02438 0.02432 2.52099 Item Value Threshold Converged? Maximum Force 0.010623 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.065543 0.001800 NO RMS Displacement 0.013690 0.001200 NO Predicted change in Energy= 7.129867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965553 1.295633 -0.000107 2 6 0 -1.228160 2.037771 -1.329320 3 6 0 -1.223713 0.637066 -1.364028 4 1 0 -4.005008 1.296282 -0.354678 5 1 0 -0.984126 2.768007 -2.078427 6 1 0 -0.951756 -0.061497 -2.131564 7 1 0 -2.831055 1.270903 1.089018 8 8 0 -2.289754 0.147669 -0.579816 9 8 0 -2.305835 2.476945 -0.526096 10 6 0 0.507641 -0.033461 -0.270920 11 1 0 0.358109 -1.105990 -0.388839 12 6 0 1.430384 0.645705 -1.057662 13 1 0 2.034347 0.122471 -1.792424 14 6 0 1.411479 2.051142 -1.031198 15 1 0 2.001945 2.618856 -1.742938 16 6 0 0.464539 2.673057 -0.222711 17 1 0 0.295838 3.747753 -0.291554 18 6 0 0.085267 2.059198 1.101841 19 1 0 0.804793 2.422534 1.865012 20 1 0 -0.908016 2.433709 1.420868 21 6 0 0.099579 0.518740 1.070611 22 1 0 -0.891415 0.113484 1.358797 23 1 0 0.813948 0.137739 1.830013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310002 0.000000 3 C 2.308246 1.401142 0.000000 4 H 1.098265 3.034900 3.031329 0.000000 5 H 3.226973 1.074224 2.260239 3.776640 0.000000 6 H 3.231143 2.264270 1.072875 3.784604 2.830188 7 H 1.097677 3.000953 3.000455 1.860932 3.960451 8 O 1.452786 2.293736 1.411008 2.076558 3.288871 9 O 1.451685 1.414011 2.293093 2.076183 2.059457 10 C 3.728661 2.902278 2.154548 4.705235 3.652488 11 H 4.118937 3.644721 2.547822 4.980850 4.434428 12 C 4.567833 3.013222 2.671734 5.519142 3.372831 13 H 5.439459 3.811403 3.326151 6.318129 4.023908 14 C 4.559864 2.656455 3.009090 5.510519 2.710997 15 H 5.428114 3.307918 3.804725 6.305549 3.008557 16 C 3.703023 2.119765 2.880635 4.678650 2.356125 17 H 4.090783 2.514671 3.624308 4.950855 2.406475 18 C 3.332391 2.763349 3.133113 4.408383 3.429303 19 H 4.354777 3.805877 4.210632 5.415685 4.343994 20 H 2.747335 2.796927 3.329150 3.746687 3.516051 21 C 3.338418 3.135286 2.773548 4.414029 4.018713 22 H 2.747025 3.322989 2.792550 3.745593 4.343915 23 H 4.355995 4.214465 3.821425 5.416404 5.042547 6 7 8 9 10 6 H 0.000000 7 H 3.959697 0.000000 8 O 2.059590 2.083187 0.000000 9 O 3.294653 2.083023 2.329951 0.000000 10 C 2.364872 3.833756 2.820221 3.779272 0.000000 11 H 2.417396 4.243165 2.935866 4.466862 1.089304 12 C 2.707027 4.812376 3.783623 4.194680 1.389849 13 H 3.010925 5.770072 4.490980 5.097481 2.161046 14 C 3.355433 4.806577 4.186417 3.775561 2.395937 15 H 4.007452 5.761496 5.087072 4.478595 3.381504 16 C 3.623175 3.814132 3.753830 2.793827 2.707291 17 H 4.410500 4.221163 4.441732 2.904938 3.787197 18 C 4.003457 3.021011 3.481758 2.922681 2.538128 19 H 5.022797 3.892018 4.552846 3.923819 3.268396 20 H 4.341398 2.271634 3.337352 2.397172 3.309556 21 C 3.419927 3.025674 2.927544 3.488561 1.507032 22 H 3.495265 2.274775 2.390552 3.337567 2.152889 23 H 4.341831 3.888339 3.929420 4.555895 2.130036 11 12 13 14 15 11 H 0.000000 12 C 2.159984 0.000000 13 H 2.507776 1.085551 0.000000 14 C 3.389646 1.405814 2.164995 0.000000 15 H 4.290718 2.165552 2.497086 1.085138 0.000000 16 C 3.784194 2.395863 3.381389 1.391807 2.162787 17 H 4.855117 3.390696 4.291584 2.161068 2.508331 18 C 3.509271 2.910456 3.990814 2.511724 3.475578 19 H 4.210683 3.477140 4.492096 2.982286 3.806444 20 H 4.172240 3.848141 4.931995 3.396917 4.302537 21 C 2.199222 2.513305 3.478121 2.913235 3.993187 22 H 2.470357 3.393123 4.300042 3.843165 4.926377 23 H 2.584174 2.996112 3.822520 3.493520 4.509242 16 17 18 19 20 16 C 0.000000 17 H 1.090032 0.000000 18 C 1.508346 2.199342 0.000000 19 H 2.130051 2.581862 1.110026 0.000000 20 H 2.154657 2.471510 1.108445 1.769492 0.000000 21 C 2.539087 3.510062 1.540841 2.180099 2.192040 22 H 3.300181 4.164269 2.192199 2.909482 2.321115 23 H 3.280793 4.219204 2.180187 2.285081 2.898972 21 22 23 21 C 0.000000 22 H 1.108762 0.000000 23 H 1.110035 1.769434 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360591 -0.013632 0.355749 2 6 0 -0.624610 0.714615 -0.982957 3 6 0 -0.623913 -0.686305 -1.007872 4 1 0 -3.400928 -0.012725 0.003778 5 1 0 -0.380550 1.438951 -1.737763 6 1 0 -0.355716 -1.390931 -1.771176 7 1 0 -2.223420 -0.031101 1.444682 8 8 0 -1.689257 -1.167398 -0.217595 9 8 0 -1.699109 1.162231 -0.180139 10 6 0 1.108423 -1.353729 0.085578 11 1 0 0.955790 -2.426659 -0.024458 12 6 0 2.030959 -0.682514 -0.708198 13 1 0 2.631701 -1.212461 -1.440786 14 6 0 2.015797 0.723119 -0.691524 15 1 0 2.605955 1.284286 -1.408692 16 6 0 1.072522 1.353164 0.114951 17 1 0 0.906461 2.427792 0.039010 18 6 0 0.694977 0.749582 1.444709 19 1 0 1.417367 1.116349 2.203520 20 1 0 -0.296518 1.128930 1.763585 21 6 0 0.705181 -0.791089 1.424225 22 1 0 -0.286143 -1.191709 1.717714 23 1 0 1.420458 -1.168651 2.184491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9018876 1.1001005 1.0250820 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5238460342 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003556 -0.000668 0.001162 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545176247618E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.55D-01 Max=3.61D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.11D-02 Max=2.74D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.41D-03 Max=5.29D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.07D-03 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.90D-04 Max=3.13D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.53D-05 Max=5.46D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.25D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=3.24D-06 Max=4.29D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=9.49D-07 Max=1.15D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.87D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.45D-08 Max=1.46D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.41D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.48 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. Calling FoFJK, ICntrl= 100127 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 -0.000106385 -0.000008178 0.000089621 2 6 0.001361994 0.002382520 0.000874955 3 6 0.001676505 -0.002411142 0.000914069 4 1 -0.000004148 0.000002380 0.000012013 5 1 -0.000124399 0.000002222 -0.000228763 6 1 -0.000152871 0.000006750 -0.000285403 7 1 0.000047771 -0.000006275 -0.000085958 8 8 -0.000325633 -0.000026254 0.000020511 9 8 -0.000248072 0.000000175 -0.000017349 10 6 -0.002698582 -0.000340113 0.000036237 11 1 0.000112488 -0.000083251 0.000052482 12 6 0.001103874 0.001905090 -0.001101381 13 1 0.000150939 -0.000008823 0.000106666 14 6 0.001067375 -0.001802971 -0.001108186 15 1 0.000146589 0.000010958 0.000101911 16 6 -0.002434558 0.000337022 0.000122213 17 1 0.000081113 0.000059070 0.000025899 18 6 0.000167971 0.000052211 0.000154220 19 1 -0.000020920 -0.000007534 0.000046200 20 1 0.000015403 0.000000536 0.000019625 21 6 0.000169560 -0.000078240 0.000164996 22 1 0.000023529 0.000007589 0.000054006 23 1 -0.000009545 0.000006258 0.000031414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698582 RMS 0.000793869 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001832281 RMS 0.000287804 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.10395 0.00084 0.00140 0.00155 0.00270 Eigenvalues --- 0.00647 0.01078 0.01226 0.01248 0.01556 Eigenvalues --- 0.01722 0.01746 0.01791 0.02246 0.02253 Eigenvalues --- 0.02454 0.02471 0.02707 0.03016 0.03129 Eigenvalues --- 0.03203 0.03713 0.03875 0.03963 0.04561 Eigenvalues --- 0.04602 0.04648 0.04846 0.05326 0.05395 Eigenvalues --- 0.06095 0.06275 0.06435 0.07574 0.09327 Eigenvalues --- 0.10192 0.10243 0.10600 0.13022 0.15265 Eigenvalues --- 0.18461 0.20166 0.22593 0.22821 0.23488 Eigenvalues --- 0.24136 0.24924 0.26038 0.26081 0.26377 Eigenvalues --- 0.26570 0.26636 0.27614 0.28287 0.29318 Eigenvalues --- 0.30208 0.32455 0.32603 0.34050 0.40553 Eigenvalues --- 0.48153 0.48702 0.58018 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R18 R20 1 0.58448 0.57015 -0.16782 0.16397 -0.15049 R15 D14 D16 D23 D35 1 -0.14679 -0.14277 0.14200 0.11933 -0.11579 RFO step: Lambda0=7.525910007D-05 Lambda=-3.96187769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00584044 RMS(Int)= 0.00004910 Iteration 2 RMS(Cart)= 0.00004204 RMS(Int)= 0.00003135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 0.00000 0.00000 -0.00014 -0.00014 2.07528 R2 2.07431 -0.00005 0.00000 -0.00021 -0.00021 2.07410 R3 2.74537 0.00023 0.00000 -0.00092 -0.00094 2.74443 R4 2.74329 0.00024 0.00000 0.00143 0.00140 2.74469 R5 2.64778 0.00169 0.00000 -0.00058 -0.00059 2.64718 R6 2.02999 0.00013 0.00000 -0.00172 -0.00172 2.02827 R7 2.67209 0.00016 0.00000 -0.00348 -0.00348 2.66862 R8 4.00578 -0.00126 0.00000 0.05041 0.05037 4.05615 R9 2.02744 0.00016 0.00000 0.00120 0.00120 2.02863 R10 2.66642 0.00024 0.00000 0.00301 0.00301 2.66943 R11 4.07151 -0.00137 0.00000 -0.02382 -0.02383 4.04767 R12 4.29277 -0.00002 0.00000 -0.00123 -0.00120 4.29156 R13 4.29870 -0.00003 0.00000 -0.00686 -0.00685 4.29185 R14 2.05849 0.00006 0.00000 0.00060 0.00060 2.05909 R15 2.62643 0.00183 0.00000 0.00180 0.00182 2.62826 R16 2.84788 0.00016 0.00000 0.00092 0.00091 2.84878 R17 2.05139 0.00002 0.00000 -0.00043 -0.00043 2.05096 R18 2.65660 -0.00103 0.00000 0.00093 0.00097 2.65757 R19 2.05061 0.00002 0.00000 0.00045 0.00045 2.05106 R20 2.63013 0.00174 0.00000 -0.00241 -0.00239 2.62774 R21 2.05986 0.00004 0.00000 -0.00099 -0.00099 2.05887 R22 2.85036 0.00017 0.00000 -0.00194 -0.00192 2.84844 R23 2.09765 0.00002 0.00000 0.00021 0.00021 2.09785 R24 2.09466 -0.00003 0.00000 0.00030 0.00031 2.09497 R25 2.91177 0.00012 0.00000 0.00025 0.00022 2.91199 R26 2.09526 -0.00004 0.00000 -0.00035 -0.00035 2.09491 R27 2.09766 0.00001 0.00000 0.00016 0.00016 2.09782 A1 2.02229 0.00005 0.00000 0.00052 0.00053 2.02282 A2 1.88799 -0.00003 0.00000 0.00060 0.00060 1.88859 A3 1.88879 -0.00004 0.00000 -0.00029 -0.00029 1.88850 A4 1.89771 -0.00009 0.00000 0.00026 0.00027 1.89798 A5 1.89880 -0.00008 0.00000 -0.00102 -0.00103 1.89777 A6 1.86192 0.00020 0.00000 -0.00012 -0.00012 1.86180 A7 2.29371 0.00002 0.00000 0.00828 0.00806 2.30177 A8 1.90390 -0.00021 0.00000 0.00238 0.00235 1.90626 A9 1.88599 -0.00006 0.00000 -0.00573 -0.00573 1.88026 A10 1.93706 0.00010 0.00000 0.00428 0.00413 1.94119 A11 1.54971 0.00007 0.00000 -0.01786 -0.01776 1.53195 A12 1.79155 0.00022 0.00000 -0.00065 -0.00065 1.79090 A13 2.30424 0.00001 0.00000 -0.00372 -0.00379 2.30045 A14 1.90770 -0.00023 0.00000 -0.00198 -0.00198 1.90572 A15 1.87664 -0.00002 0.00000 0.00497 0.00494 1.88158 A16 1.94259 0.00011 0.00000 -0.00197 -0.00201 1.94057 A17 1.52741 0.00007 0.00000 0.00699 0.00702 1.53443 A18 1.78974 0.00021 0.00000 0.00161 0.00161 1.79135 A19 1.81022 -0.00005 0.00000 0.00201 0.00201 1.81223 A20 1.80659 -0.00006 0.00000 0.00547 0.00547 1.81206 A21 1.07162 0.00004 0.00000 0.00089 0.00088 1.07250 A22 1.87460 0.00011 0.00000 -0.00005 -0.00007 1.87453 A23 1.87490 0.00013 0.00000 -0.00041 -0.00040 1.87450 A24 1.71246 0.00001 0.00000 -0.00176 -0.00177 1.71069 A25 1.66518 0.00001 0.00000 0.00473 0.00474 1.66992 A26 1.69110 0.00011 0.00000 0.00703 0.00704 1.69814 A27 2.10714 0.00002 0.00000 -0.00091 -0.00091 2.10623 A28 2.00420 0.00001 0.00000 -0.00066 -0.00066 2.00354 A29 2.09973 -0.00008 0.00000 -0.00247 -0.00253 2.09720 A30 2.11413 0.00004 0.00000 0.00045 0.00044 2.11457 A31 2.05889 -0.00003 0.00000 -0.00059 -0.00058 2.05831 A32 2.09681 0.00000 0.00000 0.00029 0.00028 2.09709 A33 2.09829 -0.00001 0.00000 -0.00137 -0.00138 2.09691 A34 2.05647 -0.00001 0.00000 0.00210 0.00211 2.05858 A35 2.11466 0.00004 0.00000 -0.00013 -0.00013 2.11453 A36 1.67713 0.00001 0.00000 -0.00888 -0.00885 1.66827 A37 1.71017 0.00001 0.00000 0.00043 0.00043 1.71060 A38 1.70689 0.00009 0.00000 -0.01050 -0.01048 1.69641 A39 2.10501 0.00002 0.00000 0.00161 0.00158 2.10659 A40 2.09362 -0.00007 0.00000 0.00443 0.00431 2.09793 A41 2.00181 0.00001 0.00000 0.00213 0.00208 2.00389 A42 1.88341 0.00002 0.00000 0.00038 0.00037 1.88378 A43 1.91831 -0.00007 0.00000 -0.00011 -0.00008 1.91823 A44 1.96789 0.00007 0.00000 0.00097 0.00097 1.96886 A45 1.84667 0.00001 0.00000 -0.00074 -0.00074 1.84593 A46 1.91257 -0.00002 0.00000 -0.00029 -0.00028 1.91228 A47 1.93044 0.00000 0.00000 -0.00030 -0.00034 1.93011 A48 2.14551 -0.00004 0.00000 0.00131 0.00127 2.14678 A49 1.96804 0.00005 0.00000 0.00077 0.00076 1.96880 A50 1.91714 -0.00007 0.00000 0.00107 0.00109 1.91823 A51 1.88491 0.00003 0.00000 -0.00119 -0.00119 1.88372 A52 1.93033 0.00001 0.00000 -0.00014 -0.00016 1.93017 A53 1.91268 -0.00003 0.00000 -0.00039 -0.00038 1.91229 A54 1.84620 0.00001 0.00000 -0.00022 -0.00021 1.84598 A55 2.14756 -0.00004 0.00000 -0.00128 -0.00132 2.14624 D1 -2.59026 0.00001 0.00000 0.00267 0.00267 -2.58758 D2 2.58681 -0.00001 0.00000 0.00062 0.00062 2.58743 D3 1.56300 0.00008 0.00000 0.00131 0.00130 1.56430 D4 0.45688 0.00006 0.00000 -0.00074 -0.00075 0.45613 D5 -0.45843 -0.00006 0.00000 0.00186 0.00186 -0.45657 D6 -1.56456 -0.00008 0.00000 -0.00019 -0.00019 -1.56475 D7 2.08021 0.00007 0.00000 0.00555 0.00555 2.08576 D8 -1.99340 0.00005 0.00000 0.00677 0.00679 -1.98661 D9 0.05170 0.00002 0.00000 0.00564 0.00565 0.05735 D10 -2.08342 -0.00006 0.00000 -0.00196 -0.00197 -2.08539 D11 1.98894 -0.00005 0.00000 -0.00175 -0.00175 1.98718 D12 -0.05544 -0.00001 0.00000 -0.00146 -0.00148 -0.05692 D13 0.03445 -0.00002 0.00000 -0.03881 -0.03885 -0.00439 D14 -2.52229 0.00018 0.00000 -0.02234 -0.02243 -2.54472 D15 1.83046 0.00006 0.00000 -0.02572 -0.02580 1.80467 D16 2.55046 -0.00019 0.00000 -0.00945 -0.00940 2.54106 D17 -0.00628 0.00002 0.00000 0.00702 0.00702 0.00073 D18 -1.93672 -0.00011 0.00000 0.00364 0.00365 -1.93307 D19 -1.79738 -0.00007 0.00000 -0.01189 -0.01187 -1.80925 D20 1.92906 0.00013 0.00000 0.00458 0.00455 1.93361 D21 -0.00137 0.00001 0.00000 0.00120 0.00119 -0.00019 D22 0.03886 -0.00001 0.00000 -0.00332 -0.00332 0.03553 D23 2.69081 -0.00014 0.00000 0.02135 0.02131 2.71212 D24 -1.95861 0.00005 0.00000 0.00251 0.00253 -1.95607 D25 1.01829 0.00004 0.00000 -0.00130 -0.00126 1.01703 D26 -3.13309 0.00006 0.00000 -0.00161 -0.00158 -3.13467 D27 -1.10108 0.00009 0.00000 -0.00167 -0.00167 -1.10275 D28 -1.31279 0.00000 0.00000 -0.00102 -0.00106 -1.31386 D29 0.81901 0.00002 0.00000 -0.00133 -0.00138 0.81763 D30 2.85102 0.00005 0.00000 -0.00139 -0.00147 2.84955 D31 3.02877 -0.00013 0.00000 -0.00122 -0.00120 3.02757 D32 -1.12261 -0.00011 0.00000 -0.00153 -0.00152 -1.12413 D33 0.90940 -0.00008 0.00000 -0.00159 -0.00161 0.90779 D34 -0.02885 -0.00002 0.00000 -0.00785 -0.00785 -0.03670 D35 -2.71462 0.00016 0.00000 0.00561 0.00560 -2.70902 D36 1.95868 -0.00003 0.00000 -0.00225 -0.00228 1.95641 D37 3.13628 -0.00006 0.00000 -0.00136 -0.00136 3.13492 D38 -1.01517 -0.00003 0.00000 -0.00158 -0.00157 -1.01675 D39 1.10482 -0.00009 0.00000 -0.00187 -0.00186 1.10296 D40 -0.81604 -0.00003 0.00000 -0.00142 -0.00141 -0.81745 D41 1.31569 0.00000 0.00000 -0.00164 -0.00162 1.31407 D42 -2.84750 -0.00006 0.00000 -0.00192 -0.00191 -2.84941 D43 1.12609 0.00011 0.00000 -0.00183 -0.00183 1.12426 D44 -3.02537 0.00014 0.00000 -0.00204 -0.00204 -3.02741 D45 -0.90537 0.00008 0.00000 -0.00233 -0.00233 -0.90770 D46 -1.19789 0.00007 0.00000 -0.01153 -0.01155 -1.20944 D47 0.51418 0.00004 0.00000 -0.00612 -0.00614 0.50804 D48 1.21488 -0.00006 0.00000 -0.00614 -0.00613 1.20874 D49 -0.50324 -0.00004 0.00000 -0.00578 -0.00577 -0.50902 D50 -1.81370 -0.00004 0.00000 0.00631 0.00631 -1.80738 D51 1.15324 0.00006 0.00000 0.00725 0.00726 1.16050 D52 -0.01979 -0.00001 0.00000 0.00700 0.00700 -0.01279 D53 2.94714 0.00009 0.00000 0.00794 0.00794 2.95509 D54 2.70248 -0.00016 0.00000 -0.00435 -0.00435 2.69813 D55 -0.61377 -0.00006 0.00000 -0.00341 -0.00340 -0.61717 D56 -1.17287 0.00001 0.00000 -0.00042 -0.00043 -1.17330 D57 0.98876 0.00001 0.00000 0.00074 0.00073 0.98948 D58 2.99433 0.00000 0.00000 0.00039 0.00039 2.99473 D59 -2.95795 -0.00005 0.00000 -0.00182 -0.00181 -2.95977 D60 -0.79632 -0.00006 0.00000 -0.00065 -0.00066 -0.79698 D61 1.20926 -0.00007 0.00000 -0.00100 -0.00099 1.20826 D62 0.57953 0.00008 0.00000 0.00892 0.00892 0.58845 D63 2.74116 0.00007 0.00000 0.01009 0.01007 2.75123 D64 -1.53645 0.00006 0.00000 0.00974 0.00974 -1.52671 D65 -2.97138 -0.00009 0.00000 0.00211 0.00210 -2.96929 D66 -0.00524 0.00001 0.00000 0.00594 0.00592 0.00068 D67 -0.00265 0.00001 0.00000 0.00306 0.00305 0.00040 D68 2.96349 0.00011 0.00000 0.00688 0.00688 2.97037 D69 -1.16362 -0.00004 0.00000 0.00430 0.00430 -1.15932 D70 -2.96184 -0.00006 0.00000 0.00900 0.00900 -2.95284 D71 0.62796 0.00004 0.00000 -0.01248 -0.01251 0.61545 D72 1.80080 0.00005 0.00000 0.00803 0.00804 1.80883 D73 0.00257 0.00003 0.00000 0.01274 0.01274 0.01531 D74 -2.69081 0.00014 0.00000 -0.00875 -0.00877 -2.69958 D75 -2.99703 0.00000 0.00000 0.00221 0.00221 -2.99483 D76 -0.99110 -0.00001 0.00000 0.00148 0.00149 -0.98961 D77 1.17144 -0.00002 0.00000 0.00170 0.00169 1.17313 D78 1.51139 -0.00004 0.00000 0.01804 0.01806 1.52945 D79 -2.76586 -0.00006 0.00000 0.01731 0.01735 -2.74851 D80 -0.60333 -0.00007 0.00000 0.01753 0.01755 -0.58578 D81 -1.20718 0.00006 0.00000 -0.00206 -0.00207 -1.20925 D82 0.79875 0.00004 0.00000 -0.00279 -0.00278 0.79597 D83 2.96129 0.00003 0.00000 -0.00257 -0.00258 2.95870 D84 1.70779 0.00001 0.00000 0.01497 0.01497 1.72276 D85 -2.54622 0.00000 0.00000 0.01496 0.01497 -2.53126 D86 -0.47639 -0.00002 0.00000 0.01402 0.01402 -0.46237 D87 0.01374 -0.00001 0.00000 -0.01528 -0.01528 -0.00153 D88 -2.14058 0.00004 0.00000 -0.01713 -0.01714 -2.15772 D89 2.11386 0.00004 0.00000 -0.01655 -0.01656 2.09730 D90 -2.08429 -0.00006 0.00000 -0.01619 -0.01619 -2.10048 D91 2.04457 -0.00001 0.00000 -0.01804 -0.01805 2.02652 D92 0.01582 -0.00001 0.00000 -0.01747 -0.01747 -0.00164 D93 2.16957 -0.00005 0.00000 -0.01494 -0.01493 2.15464 D94 0.01525 -0.00001 0.00000 -0.01679 -0.01679 -0.00154 D95 -2.01350 0.00000 0.00000 -0.01621 -0.01621 -2.02970 D96 -1.73210 0.00002 0.00000 0.01168 0.01169 -1.72042 D97 0.45136 0.00004 0.00000 0.01332 0.01332 0.46468 D98 2.52099 0.00001 0.00000 0.01266 0.01266 2.53365 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.027004 0.001800 NO RMS Displacement 0.005847 0.001200 NO Predicted change in Energy= 1.758514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967191 1.289696 -0.000548 2 6 0 -1.235485 2.033203 -1.334314 3 6 0 -1.222871 0.632735 -1.363443 4 1 0 -4.007798 1.288218 -0.351489 5 1 0 -0.977692 2.767618 -2.073353 6 1 0 -0.955143 -0.064614 -2.134445 7 1 0 -2.828330 1.268169 1.087987 8 8 0 -2.291203 0.142383 -0.580078 9 8 0 -2.311076 2.471824 -0.531231 10 6 0 0.498871 -0.029590 -0.274947 11 1 0 0.348748 -1.102523 -0.391359 12 6 0 1.426608 0.646457 -1.060205 13 1 0 2.028293 0.121850 -1.795518 14 6 0 1.415633 2.052408 -1.029541 15 1 0 2.008612 2.617761 -1.741433 16 6 0 0.478588 2.679219 -0.215502 17 1 0 0.310128 3.753293 -0.286328 18 6 0 0.086632 2.062999 1.103090 19 1 0 0.798907 2.424032 1.874272 20 1 0 -0.909282 2.438009 1.413803 21 6 0 0.099295 0.522453 1.069738 22 1 0 -0.889689 0.117949 1.365087 23 1 0 0.818922 0.140170 1.823637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308796 0.000000 3 C 2.309054 1.400828 0.000000 4 H 1.098191 3.034248 3.034720 0.000000 5 H 3.230926 1.073313 2.263142 3.786156 0.000000 6 H 3.230481 2.262661 1.073507 3.785207 2.832981 7 H 1.097567 2.998328 2.998463 1.861085 3.958191 8 O 1.452288 2.293165 1.412599 2.076509 3.293484 9 O 1.452426 1.412171 2.293255 2.076559 2.059987 10 C 3.718789 2.895749 2.141936 4.696013 3.638526 11 H 4.107419 3.637545 2.534966 4.969580 4.423408 12 C 4.565315 3.014124 2.666811 5.517871 3.362507 13 H 5.435131 3.810280 3.319302 6.315064 4.014129 14 C 4.566148 2.668648 3.014742 5.518817 2.707226 15 H 5.436272 3.321389 3.811259 6.316393 3.008428 16 C 3.721609 2.146421 2.898418 4.699046 2.362240 17 H 4.109964 2.538879 3.639800 4.972457 2.413191 18 C 3.337941 2.773052 3.137553 4.413665 3.423311 19 H 4.357197 3.819231 4.216531 5.417426 4.342591 20 H 2.748455 2.796859 3.327228 3.746876 3.503366 21 C 3.337291 3.137430 2.771400 4.412991 4.009948 22 H 2.748448 3.327842 2.796585 3.746834 4.341815 23 H 4.357030 4.216256 3.816938 5.417233 5.031683 6 7 8 9 10 6 H 0.000000 7 H 3.958435 0.000000 8 O 2.060087 2.082869 0.000000 9 O 3.292775 2.082836 2.330038 0.000000 10 C 2.360744 3.822568 2.811972 3.770749 0.000000 11 H 2.411584 4.231131 2.924850 4.457599 1.089622 12 C 2.707831 4.806844 3.782423 4.193097 1.390815 13 H 3.008410 5.763284 4.487289 5.094205 2.161991 14 C 3.364992 4.807304 4.194144 3.783197 2.396785 15 H 4.016645 5.763942 5.095552 4.488384 3.382066 16 C 3.642327 3.824376 3.773618 2.815124 2.709537 17 H 4.426382 4.232552 4.460031 2.927943 3.787605 18 C 4.011691 3.021421 3.489401 2.930383 2.539263 19 H 5.033872 3.887301 4.558348 3.932013 3.275580 20 H 4.342268 2.270997 3.339935 2.397775 3.305119 21 C 3.423927 3.021160 2.929305 3.488988 1.507512 22 H 3.504902 2.271149 2.397604 3.340223 2.153968 23 H 4.342310 3.887931 3.930741 4.558388 2.129626 11 12 13 14 15 11 H 0.000000 12 C 2.160572 0.000000 13 H 2.508312 1.085322 0.000000 14 C 3.391034 1.406328 2.165439 0.000000 15 H 4.291663 2.165373 2.496575 1.085375 0.000000 16 C 3.788055 2.396745 3.382037 1.390542 2.161763 17 H 4.857105 3.390847 4.291518 2.160444 2.508308 18 C 3.510358 2.912383 3.992498 2.512861 3.477511 19 H 4.215723 3.487827 4.503198 2.991753 3.817623 20 H 4.168527 3.845355 4.928862 3.394679 4.301387 21 C 2.199450 2.512727 3.477242 2.912127 3.992304 22 H 2.471514 3.395083 4.301635 3.845892 4.929470 23 H 2.582936 2.990344 3.815914 3.486165 4.501506 16 17 18 19 20 16 C 0.000000 17 H 1.089509 0.000000 18 C 1.507329 2.199437 0.000000 19 H 2.129526 2.583415 1.110136 0.000000 20 H 2.153833 2.471311 1.108611 1.769219 0.000000 21 C 2.539162 3.510226 1.540959 2.180076 2.192022 22 H 3.306137 4.169227 2.192046 2.903212 2.320654 23 H 3.274246 4.214912 2.180071 2.284511 2.904258 21 22 23 21 C 0.000000 22 H 1.108577 0.000000 23 H 1.110120 1.769212 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361191 0.001605 0.359059 2 6 0 -0.628101 0.698914 -0.997665 3 6 0 -0.628083 -0.701911 -0.994874 4 1 0 -3.403119 0.001495 0.012060 5 1 0 -0.366634 1.413949 -1.754211 6 1 0 -0.369566 -1.419028 -1.750738 7 1 0 -2.218315 0.003639 1.447285 8 8 0 -1.697703 -1.164652 -0.196613 9 8 0 -1.696624 1.165382 -0.200863 10 6 0 1.091887 -1.354728 0.102134 11 1 0 0.931758 -2.428641 0.010788 12 6 0 2.022567 -0.705126 -0.701742 13 1 0 2.616703 -1.251745 -1.427093 14 6 0 2.024243 0.701201 -0.703130 15 1 0 2.619478 1.244827 -1.429907 16 6 0 1.095979 1.354805 0.099823 17 1 0 0.936826 2.428459 0.005123 18 6 0 0.703651 0.772343 1.433561 19 1 0 1.422095 1.144430 2.193688 20 1 0 -0.287670 1.163282 1.739284 21 6 0 0.702454 -0.768614 1.435328 22 1 0 -0.288945 -1.157367 1.743453 23 1 0 1.421557 -1.140081 2.195111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000867 1.0979383 1.0233096 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3739950995 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008101 -0.000558 0.002808 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543292222875E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.34D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.69D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.34D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.39D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.56D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.34D-06 Max=5.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.11D-06 Max=1.30D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=2.82D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=9.60D-08 Max=1.85D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.93D-08 Max=2.33D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.05D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000011964 0.000000778 0.000008137 2 6 0.000083575 0.000115162 0.000059924 3 6 0.000029921 -0.000133282 0.000020382 4 1 -0.000001378 -0.000000537 0.000000534 5 1 0.000008053 0.000011456 -0.000025840 6 1 -0.000006194 -0.000002986 -0.000011327 7 1 -0.000000088 -0.000002709 0.000000259 8 8 0.000000632 -0.000000874 -0.000009772 9 8 -0.000032522 0.000009319 0.000011664 10 6 -0.000059143 -0.000003527 -0.000003074 11 1 0.000005177 -0.000002917 0.000001203 12 6 0.000028504 0.000076397 -0.000027265 13 1 0.000003731 0.000000612 0.000004543 14 6 0.000052997 -0.000092073 -0.000055346 15 1 0.000005028 -0.000001278 0.000005588 16 6 -0.000137830 0.000006365 -0.000033977 17 1 0.000023662 0.000021105 0.000015048 18 6 0.000003061 0.000002327 0.000028211 19 1 -0.000002858 -0.000001261 0.000003525 20 1 0.000003396 0.000004062 -0.000004379 21 6 0.000004440 -0.000005048 0.000008717 22 1 -0.000000778 -0.000001006 0.000001632 23 1 0.000000579 -0.000000085 0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137830 RMS 0.000036786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094920 RMS 0.000013715 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.09999 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01784 0.02236 0.02243 Eigenvalues --- 0.02449 0.02455 0.02703 0.02985 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04627 0.04841 0.05330 0.05376 Eigenvalues --- 0.06063 0.06233 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10240 0.10605 0.12987 0.15257 Eigenvalues --- 0.18455 0.20154 0.22598 0.22810 0.23487 Eigenvalues --- 0.24133 0.24922 0.26029 0.26082 0.26379 Eigenvalues --- 0.26566 0.26634 0.27614 0.28282 0.29316 Eigenvalues --- 0.30183 0.32433 0.32624 0.34100 0.40547 Eigenvalues --- 0.48181 0.48696 0.58002 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R18 R15 1 0.57844 0.57651 -0.16477 0.16183 -0.14595 R20 D16 D14 D35 D23 1 -0.14544 0.14389 -0.14371 -0.11853 0.11801 RFO step: Lambda0=1.272323051D-07 Lambda=-2.98994467D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058174 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R2 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R3 2.74443 0.00002 0.00000 0.00016 0.00016 2.74458 R4 2.74469 0.00002 0.00000 -0.00010 -0.00010 2.74458 R5 2.64718 0.00009 0.00000 0.00006 0.00006 2.64724 R6 2.02827 0.00003 0.00000 0.00021 0.00021 2.02848 R7 2.66862 0.00003 0.00000 0.00040 0.00040 2.66901 R8 4.05615 -0.00007 0.00000 -0.00367 -0.00367 4.05248 R9 2.02863 0.00001 0.00000 -0.00016 -0.00016 2.02848 R10 2.66943 0.00000 0.00000 -0.00041 -0.00041 2.66901 R11 4.04767 -0.00004 0.00000 0.00482 0.00482 4.05249 R12 4.29156 0.00001 0.00000 0.00037 0.00037 4.29193 R13 4.29185 0.00000 0.00000 0.00008 0.00008 4.29193 R14 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05900 R15 2.62826 0.00005 0.00000 -0.00029 -0.00029 2.62797 R16 2.84878 0.00001 0.00000 -0.00015 -0.00015 2.84863 R17 2.05096 0.00000 0.00000 0.00005 0.00005 2.05101 R18 2.65757 -0.00005 0.00000 0.00000 0.00000 2.65758 R19 2.05106 0.00000 0.00000 -0.00005 -0.00005 2.05101 R20 2.62774 0.00008 0.00000 0.00023 0.00023 2.62797 R21 2.05887 0.00002 0.00000 0.00013 0.00013 2.05901 R22 2.84844 0.00002 0.00000 0.00020 0.00020 2.84863 R23 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R24 2.09497 0.00000 0.00000 -0.00003 -0.00003 2.09494 R25 2.91199 0.00001 0.00000 0.00001 0.00001 2.91200 R26 2.09491 0.00000 0.00000 0.00003 0.00003 2.09494 R27 2.09782 0.00000 0.00000 0.00002 0.00002 2.09784 A1 2.02282 0.00000 0.00000 0.00001 0.00001 2.02283 A2 1.88859 0.00000 0.00000 -0.00004 -0.00004 1.88855 A3 1.88850 0.00000 0.00000 0.00005 0.00005 1.88855 A4 1.89798 0.00000 0.00000 -0.00011 -0.00011 1.89787 A5 1.89777 -0.00001 0.00000 0.00010 0.00010 1.89787 A6 1.86180 0.00001 0.00000 -0.00001 -0.00001 1.86179 A7 2.30177 0.00000 0.00000 -0.00059 -0.00060 2.30117 A8 1.90626 -0.00001 0.00000 -0.00028 -0.00028 1.90598 A9 1.88026 0.00000 0.00000 0.00064 0.00064 1.88089 A10 1.94119 0.00001 0.00000 -0.00023 -0.00023 1.94096 A11 1.53195 0.00000 0.00000 0.00095 0.00095 1.53290 A12 1.79090 0.00001 0.00000 0.00035 0.00035 1.79125 A13 2.30045 0.00000 0.00000 0.00073 0.00073 2.30118 A14 1.90572 -0.00001 0.00000 0.00027 0.00027 1.90598 A15 1.88158 -0.00001 0.00000 -0.00069 -0.00069 1.88089 A16 1.94057 0.00000 0.00000 0.00038 0.00038 1.94096 A17 1.53443 0.00001 0.00000 -0.00154 -0.00154 1.53290 A18 1.79135 0.00001 0.00000 -0.00010 -0.00010 1.79125 A19 1.81223 0.00000 0.00000 -0.00010 -0.00010 1.81213 A20 1.81206 0.00000 0.00000 0.00007 0.00007 1.81213 A21 1.07250 0.00000 0.00000 -0.00004 -0.00004 1.07246 A22 1.87453 0.00001 0.00000 -0.00001 -0.00001 1.87452 A23 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A24 1.71069 0.00000 0.00000 0.00020 0.00020 1.71090 A25 1.66992 0.00000 0.00000 -0.00090 -0.00090 1.66902 A26 1.69814 0.00000 0.00000 -0.00103 -0.00103 1.69711 A27 2.10623 0.00000 0.00000 0.00013 0.00013 2.10636 A28 2.00354 0.00000 0.00000 0.00014 0.00014 2.00368 A29 2.09720 0.00000 0.00000 0.00045 0.00045 2.09765 A30 2.11457 0.00000 0.00000 -0.00003 -0.00003 2.11454 A31 2.05831 0.00001 0.00000 0.00018 0.00018 2.05849 A32 2.09709 0.00000 0.00000 -0.00011 -0.00011 2.09698 A33 2.09691 0.00000 0.00000 0.00007 0.00007 2.09698 A34 2.05858 0.00000 0.00000 -0.00009 -0.00009 2.05849 A35 2.11453 0.00000 0.00000 0.00002 0.00002 2.11454 A36 1.66827 0.00000 0.00000 0.00075 0.00075 1.66902 A37 1.71060 0.00001 0.00000 0.00030 0.00030 1.71090 A38 1.69641 0.00000 0.00000 0.00071 0.00071 1.69711 A39 2.10659 0.00000 0.00000 -0.00022 -0.00022 2.10636 A40 2.09793 -0.00001 0.00000 -0.00028 -0.00028 2.09765 A41 2.00389 0.00000 0.00000 -0.00021 -0.00021 2.00368 A42 1.88378 0.00000 0.00000 -0.00003 -0.00003 1.88375 A43 1.91823 0.00000 0.00000 -0.00004 -0.00003 1.91820 A44 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A45 1.84593 0.00000 0.00000 0.00001 0.00001 1.84595 A46 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A47 1.93011 0.00000 0.00000 0.00005 0.00005 1.93016 A48 2.14678 0.00000 0.00000 -0.00019 -0.00019 2.14660 A49 1.96880 0.00000 0.00000 0.00006 0.00006 1.96886 A50 1.91823 0.00000 0.00000 -0.00003 -0.00003 1.91820 A51 1.88372 0.00000 0.00000 0.00004 0.00004 1.88375 A52 1.93017 0.00000 0.00000 -0.00002 -0.00002 1.93016 A53 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A54 1.84598 0.00000 0.00000 -0.00004 -0.00004 1.84595 A55 2.14624 0.00000 0.00000 0.00036 0.00036 2.14660 D1 -2.58758 0.00000 0.00000 0.00005 0.00005 -2.58753 D2 2.58743 0.00000 0.00000 0.00010 0.00010 2.58753 D3 1.56430 0.00000 0.00000 0.00019 0.00019 1.56449 D4 0.45613 0.00000 0.00000 0.00024 0.00024 0.45637 D5 -0.45657 0.00000 0.00000 0.00020 0.00020 -0.45637 D6 -1.56475 -0.00001 0.00000 0.00025 0.00025 -1.56449 D7 2.08576 0.00000 0.00000 -0.00010 -0.00010 2.08566 D8 -1.98661 0.00000 0.00000 -0.00019 -0.00019 -1.98680 D9 0.05735 0.00000 0.00000 -0.00013 -0.00013 0.05722 D10 -2.08539 0.00000 0.00000 -0.00027 -0.00027 -2.08566 D11 1.98718 0.00000 0.00000 -0.00038 -0.00038 1.98680 D12 -0.05692 0.00000 0.00000 -0.00030 -0.00030 -0.05722 D13 -0.00439 0.00000 0.00000 0.00440 0.00440 0.00001 D14 -2.54472 0.00000 0.00000 0.00155 0.00155 -2.54317 D15 1.80467 0.00000 0.00000 0.00188 0.00188 1.80655 D16 2.54106 -0.00001 0.00000 0.00212 0.00212 2.54318 D17 0.00073 0.00000 0.00000 -0.00074 -0.00074 0.00000 D18 -1.93307 -0.00001 0.00000 -0.00041 -0.00040 -1.93347 D19 -1.80925 0.00000 0.00000 0.00271 0.00271 -1.80654 D20 1.93361 0.00000 0.00000 -0.00014 -0.00014 1.93347 D21 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D22 0.03553 0.00000 0.00000 0.00064 0.00064 0.03617 D23 2.71212 -0.00001 0.00000 -0.00127 -0.00127 2.71085 D24 -1.95607 0.00000 0.00000 -0.00014 -0.00014 -1.95621 D25 1.01703 0.00000 0.00000 -0.00015 -0.00015 1.01688 D26 -3.13467 0.00000 0.00000 -0.00015 -0.00015 -3.13482 D27 -1.10275 0.00000 0.00000 -0.00015 -0.00015 -1.10290 D28 -1.31386 0.00000 0.00000 -0.00005 -0.00006 -1.31391 D29 0.81763 0.00000 0.00000 -0.00005 -0.00005 0.81757 D30 2.84955 0.00000 0.00000 -0.00006 -0.00006 2.84949 D31 3.02757 -0.00001 0.00000 -0.00004 -0.00004 3.02752 D32 -1.12413 -0.00001 0.00000 -0.00004 -0.00004 -1.12418 D33 0.90779 -0.00001 0.00000 -0.00005 -0.00005 0.90774 D34 -0.03670 0.00000 0.00000 0.00053 0.00053 -0.03617 D35 -2.70902 0.00001 0.00000 -0.00183 -0.00183 -2.71085 D36 1.95641 -0.00001 0.00000 -0.00020 -0.00020 1.95621 D37 3.13492 0.00000 0.00000 -0.00010 -0.00010 3.13482 D38 -1.01675 0.00000 0.00000 -0.00014 -0.00014 -1.01688 D39 1.10296 0.00000 0.00000 -0.00006 -0.00006 1.10290 D40 -0.81745 0.00000 0.00000 -0.00012 -0.00012 -0.81757 D41 1.31407 0.00000 0.00000 -0.00016 -0.00016 1.31391 D42 -2.84941 0.00000 0.00000 -0.00008 -0.00008 -2.84949 D43 1.12426 0.00001 0.00000 -0.00008 -0.00008 1.12418 D44 -3.02741 0.00001 0.00000 -0.00011 -0.00011 -3.02752 D45 -0.90770 0.00001 0.00000 -0.00004 -0.00004 -0.90774 D46 -1.20944 0.00000 0.00000 0.00017 0.00017 -1.20927 D47 0.50804 0.00000 0.00000 0.00029 0.00029 0.50833 D48 1.20874 0.00000 0.00000 0.00053 0.00053 1.20927 D49 -0.50902 0.00000 0.00000 0.00069 0.00069 -0.50833 D50 -1.80738 0.00000 0.00000 -0.00080 -0.00080 -1.80818 D51 1.16050 0.00000 0.00000 -0.00052 -0.00052 1.15997 D52 -0.01279 0.00000 0.00000 -0.00110 -0.00110 -0.01389 D53 2.95509 0.00000 0.00000 -0.00082 -0.00082 2.95427 D54 2.69813 -0.00001 0.00000 0.00087 0.00087 2.69900 D55 -0.61717 0.00000 0.00000 0.00115 0.00115 -0.61602 D56 -1.17330 0.00000 0.00000 -0.00002 -0.00002 -1.17332 D57 0.98948 0.00000 0.00000 -0.00003 -0.00003 0.98945 D58 2.99473 0.00000 0.00000 -0.00007 -0.00007 2.99466 D59 -2.95977 0.00000 0.00000 0.00023 0.00023 -2.95953 D60 -0.79698 0.00000 0.00000 0.00023 0.00023 -0.79676 D61 1.20826 0.00000 0.00000 0.00019 0.00019 1.20845 D62 0.58845 0.00000 0.00000 -0.00162 -0.00162 0.58683 D63 2.75123 0.00000 0.00000 -0.00162 -0.00162 2.74961 D64 -1.52671 0.00000 0.00000 -0.00167 -0.00167 -1.52838 D65 -2.96929 -0.00001 0.00000 -0.00069 -0.00069 -2.96997 D66 0.00068 0.00000 0.00000 -0.00069 -0.00069 0.00000 D67 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D68 2.97037 0.00000 0.00000 -0.00040 -0.00040 2.96997 D69 -1.15932 0.00000 0.00000 -0.00066 -0.00066 -1.15998 D70 -2.95284 -0.00001 0.00000 -0.00143 -0.00143 -2.95427 D71 0.61545 0.00000 0.00000 0.00057 0.00057 0.61603 D72 1.80883 0.00000 0.00000 -0.00065 -0.00065 1.80818 D73 0.01531 -0.00001 0.00000 -0.00142 -0.00142 0.01388 D74 -2.69958 0.00001 0.00000 0.00058 0.00058 -2.69900 D75 -2.99483 0.00000 0.00000 0.00017 0.00017 -2.99466 D76 -0.98961 0.00000 0.00000 0.00015 0.00015 -0.98946 D77 1.17313 0.00000 0.00000 0.00019 0.00019 1.17332 D78 1.52945 0.00000 0.00000 -0.00108 -0.00108 1.52837 D79 -2.74851 0.00000 0.00000 -0.00110 -0.00110 -2.74961 D80 -0.58578 0.00000 0.00000 -0.00106 -0.00106 -0.58684 D81 -1.20925 0.00001 0.00000 0.00081 0.00081 -1.20844 D82 0.79597 0.00001 0.00000 0.00079 0.00079 0.79676 D83 2.95870 0.00001 0.00000 0.00083 0.00083 2.95954 D84 1.72276 0.00000 0.00000 -0.00098 -0.00098 1.72178 D85 -2.53126 0.00000 0.00000 -0.00102 -0.00102 -2.53228 D86 -0.46237 0.00000 0.00000 -0.00099 -0.00099 -0.46336 D87 -0.00153 0.00000 0.00000 0.00154 0.00154 0.00000 D88 -2.15772 0.00000 0.00000 0.00155 0.00155 -2.15617 D89 2.09730 0.00000 0.00000 0.00161 0.00161 2.09892 D90 -2.10048 0.00000 0.00000 0.00157 0.00157 -2.09891 D91 2.02652 0.00000 0.00000 0.00159 0.00159 2.02811 D92 -0.00164 0.00000 0.00000 0.00165 0.00165 0.00000 D93 2.15464 0.00000 0.00000 0.00153 0.00153 2.15617 D94 -0.00154 0.00000 0.00000 0.00154 0.00154 0.00000 D95 -2.02970 0.00000 0.00000 0.00160 0.00160 -2.02810 D96 -1.72042 0.00000 0.00000 -0.00137 -0.00137 -1.72178 D97 0.46468 0.00000 0.00000 -0.00133 -0.00133 0.46336 D98 2.53365 0.00000 0.00000 -0.00137 -0.00137 2.53227 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002715 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-8.588099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967393 1.290126 -0.000554 2 6 0 -1.235206 2.033805 -1.333848 3 6 0 -1.223497 0.633317 -1.363869 4 1 0 -4.008014 1.288946 -0.351450 5 1 0 -0.978190 2.768134 -2.073406 6 1 0 -0.954503 -0.064251 -2.134117 7 1 0 -2.828476 1.267955 1.087960 8 8 0 -2.291611 0.142877 -0.580659 9 8 0 -2.311090 2.472314 -0.530726 10 6 0 0.500243 -0.030188 -0.274232 11 1 0 0.350184 -1.103080 -0.390709 12 6 0 1.427010 0.646232 -1.060045 13 1 0 2.028882 0.121777 -1.795352 14 6 0 1.415252 2.052188 -1.029910 15 1 0 2.008008 2.617655 -1.741855 16 6 0 0.477585 2.678731 -0.216171 17 1 0 0.309574 3.752970 -0.286622 18 6 0 0.086555 2.062698 1.102902 19 1 0 0.799298 2.424006 1.873511 20 1 0 -0.909183 2.437667 1.414162 21 6 0 0.099438 0.522140 1.069881 22 1 0 -0.889783 0.117587 1.364430 23 1 0 0.818394 0.140111 1.824561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308938 1.400859 0.000000 4 H 1.098190 3.034532 3.034531 0.000000 5 H 3.230813 1.073426 2.262976 3.785890 0.000000 6 H 3.230813 2.262977 1.073425 3.785892 2.833135 7 H 1.097567 2.998364 2.998364 1.861089 3.958325 8 O 1.452371 2.293228 1.412380 2.076547 3.293227 9 O 1.452371 1.412381 2.293228 2.076547 2.060096 10 C 3.720568 2.897350 2.144488 4.697921 3.640522 11 H 4.109255 3.639097 2.537437 4.971642 4.425194 12 C 4.565950 3.014585 2.667895 5.518576 3.363682 13 H 5.435908 3.810920 3.320515 6.315952 4.015346 14 C 4.565948 2.667891 3.014584 5.518574 2.707402 15 H 5.435906 3.320511 3.810919 6.315950 3.008313 16 C 3.720562 2.144477 2.897345 4.697914 2.361482 17 H 4.109251 2.537431 3.639094 4.971638 2.412641 18 C 3.337825 2.772298 3.137567 4.413539 3.423486 19 H 4.357266 3.818195 4.216503 5.417478 4.342355 20 H 2.748545 2.796597 3.327451 3.746958 3.503870 21 C 3.337826 3.137566 2.772302 4.413540 4.010739 22 H 2.748544 3.327448 2.796598 3.746958 4.341881 23 H 4.357266 4.216503 3.818201 5.417478 5.032730 6 7 8 9 10 6 H 0.000000 7 H 3.958324 0.000000 8 O 2.060096 2.082861 0.000000 9 O 3.293228 2.082861 2.330053 0.000000 10 C 2.361487 3.823756 2.813948 3.772519 0.000000 11 H 2.412643 4.232275 2.927042 4.459308 1.089578 12 C 2.707402 4.807248 3.783031 4.193823 1.390663 13 H 3.008314 5.763778 4.488050 5.095063 2.161859 14 C 3.363677 4.807247 4.193820 3.783030 2.396786 15 H 4.015341 5.763777 5.095060 4.488048 3.382063 16 C 3.640514 3.823753 3.772513 2.813941 2.709636 17 H 4.425190 4.232273 4.459304 2.927037 3.787980 18 C 4.010736 3.021464 3.489379 2.930056 2.539253 19 H 5.032726 3.887710 4.558533 3.931565 3.274951 20 H 4.341881 2.271193 3.340131 2.397735 3.305672 21 C 3.423486 3.021464 2.930058 3.489379 1.507432 22 H 3.503867 2.271192 2.397735 3.340130 2.153886 23 H 4.342356 3.887708 3.931568 4.558532 2.129590 11 12 13 14 15 11 H 0.000000 12 C 2.160476 0.000000 13 H 2.508251 1.085348 0.000000 14 C 3.390968 1.406328 2.165394 0.000000 15 H 4.291602 2.165395 2.496539 1.085348 0.000000 16 C 3.787979 2.396786 3.382063 1.390664 2.161860 17 H 4.857335 3.390969 4.291603 2.160477 2.508251 18 C 3.510345 2.912307 3.992454 2.512853 3.477442 19 H 4.215297 3.487156 4.502521 2.991238 3.816982 20 H 4.168987 3.845613 4.929154 3.394861 4.301494 21 C 2.199440 2.512854 3.477443 2.912308 3.992454 22 H 2.471449 3.394860 4.301493 3.845612 4.929152 23 H 2.583053 2.991241 3.816987 3.487160 4.502525 16 17 18 19 20 16 C 0.000000 17 H 1.089579 0.000000 18 C 1.507433 2.199440 0.000000 19 H 2.129590 2.583051 1.110129 0.000000 20 H 2.153886 2.471449 1.108594 1.769208 0.000000 21 C 2.539253 3.510345 1.540965 2.180073 2.192051 22 H 3.305669 4.168986 2.192051 2.903744 2.320694 23 H 3.274954 4.215299 2.180074 2.284500 2.903741 21 22 23 21 C 0.000000 22 H 1.108594 0.000000 23 H 1.110129 1.769208 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361343 -0.000003 0.359091 2 6 0 -0.628230 0.700432 -0.996235 3 6 0 -0.628230 -0.700427 -0.996240 4 1 0 -3.403288 -0.000003 0.012143 5 1 0 -0.368006 1.416572 -1.752324 6 1 0 -0.368001 -1.416563 -1.752330 7 1 0 -2.218406 -0.000007 1.447310 8 8 0 -1.697331 -1.165027 -0.198751 9 8 0 -1.697333 1.165026 -0.198743 10 6 0 1.094160 -1.354818 0.101017 11 1 0 0.934776 -2.428667 0.008143 12 6 0 2.023449 -0.703161 -0.702544 13 1 0 2.618110 -1.248264 -1.428643 14 6 0 2.023445 0.703167 -0.702542 15 1 0 2.618105 1.248276 -1.428638 16 6 0 1.094151 1.354818 0.101020 17 1 0 0.934767 2.428668 0.008154 18 6 0 0.703140 0.770479 1.434441 19 1 0 1.421824 1.142246 2.194485 20 1 0 -0.288249 1.160342 1.741255 21 6 0 0.703142 -0.770486 1.434438 22 1 0 -0.288247 -1.160352 1.741247 23 1 0 1.421824 -1.142254 2.194484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000306 1.0978076 1.0231872 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3650633657 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000711 -0.000012 -0.000282 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300779731E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000120 0.000000029 0.000000105 2 6 0.000000392 0.000001379 0.000000390 3 6 0.000000676 -0.000001222 0.000000402 4 1 -0.000000019 0.000000004 0.000000008 5 1 -0.000000037 0.000000064 -0.000000193 6 1 0.000000051 -0.000000105 -0.000000241 7 1 -0.000000007 0.000000012 0.000000006 8 8 -0.000000219 -0.000000114 0.000000034 9 8 -0.000000070 0.000000036 -0.000000035 10 6 -0.000001143 -0.000000063 -0.000000223 11 1 0.000000218 -0.000000184 0.000000127 12 6 0.000000462 0.000000920 -0.000000454 13 1 0.000000044 0.000000011 0.000000051 14 6 0.000000355 -0.000000806 -0.000000356 15 1 0.000000032 -0.000000011 0.000000048 16 6 -0.000000740 -0.000000004 -0.000000139 17 1 0.000000080 0.000000083 0.000000019 18 6 0.000000009 0.000000017 0.000000187 19 1 -0.000000009 -0.000000005 0.000000027 20 1 0.000000007 0.000000015 0.000000009 21 6 0.000000015 -0.000000045 0.000000223 22 1 0.000000035 -0.000000025 -0.000000022 23 1 -0.000000013 0.000000013 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001003 RMS 0.000000136 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.09983 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06232 0.06422 0.07569 0.09322 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20154 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40547 Eigenvalues --- 0.48185 0.48691 0.58002 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R18 R20 1 0.57748 0.57747 -0.16467 0.16173 -0.14556 R15 D14 D16 D23 D35 1 -0.14556 -0.14386 0.14386 0.11831 -0.11831 RFO step: Lambda0=1.207565992D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R2 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R3 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R4 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R5 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R6 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R7 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R8 4.05248 0.00000 0.00000 0.00002 0.00002 4.05249 R9 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R10 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R11 4.05249 0.00000 0.00000 0.00000 0.00000 4.05249 R12 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R13 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R14 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R15 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R16 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R17 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R18 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R19 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R20 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R25 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R26 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R27 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A2 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A3 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A4 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A5 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A6 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A7 2.30117 0.00000 0.00000 0.00000 0.00000 2.30118 A8 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A9 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A10 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A11 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A12 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A13 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A14 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A15 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A16 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A17 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A18 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A19 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A20 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A21 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A22 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A23 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A24 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A25 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A26 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A27 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A28 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A29 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A30 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A31 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A32 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A33 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A34 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A35 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A36 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A37 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A38 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A39 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A40 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A41 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A42 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A43 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A44 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A45 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A46 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A47 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A48 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 A49 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A50 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A51 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A52 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A53 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A54 1.84595 0.00000 0.00000 0.00000 0.00000 1.84595 A55 2.14660 0.00000 0.00000 0.00000 0.00000 2.14660 D1 -2.58753 0.00000 0.00000 0.00000 0.00000 -2.58753 D2 2.58753 0.00000 0.00000 0.00000 0.00000 2.58753 D3 1.56449 0.00000 0.00000 0.00000 0.00000 1.56449 D4 0.45637 0.00000 0.00000 0.00000 0.00000 0.45637 D5 -0.45637 0.00000 0.00000 0.00000 0.00000 -0.45637 D6 -1.56449 0.00000 0.00000 0.00000 0.00000 -1.56449 D7 2.08566 0.00000 0.00000 0.00000 0.00000 2.08566 D8 -1.98680 0.00000 0.00000 0.00000 0.00000 -1.98680 D9 0.05722 0.00000 0.00000 0.00000 0.00000 0.05722 D10 -2.08566 0.00000 0.00000 0.00000 0.00000 -2.08566 D11 1.98680 0.00000 0.00000 0.00000 0.00000 1.98680 D12 -0.05722 0.00000 0.00000 0.00000 0.00000 -0.05722 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.54317 0.00000 0.00000 -0.00001 -0.00001 -2.54318 D15 1.80655 0.00000 0.00000 -0.00001 -0.00001 1.80654 D16 2.54318 0.00000 0.00000 0.00000 0.00000 2.54318 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.93347 0.00000 0.00000 0.00000 0.00000 -1.93347 D19 -1.80654 0.00000 0.00000 0.00000 0.00000 -1.80654 D20 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D23 2.71085 0.00000 0.00000 0.00001 0.00001 2.71085 D24 -1.95621 0.00000 0.00000 0.00000 0.00000 -1.95621 D25 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D26 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D27 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D28 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D29 0.81757 0.00000 0.00000 0.00000 0.00000 0.81757 D30 2.84949 0.00000 0.00000 0.00000 0.00000 2.84949 D31 3.02752 0.00000 0.00000 0.00000 0.00000 3.02752 D32 -1.12418 0.00000 0.00000 0.00000 0.00000 -1.12418 D33 0.90774 0.00000 0.00000 0.00000 0.00000 0.90774 D34 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D35 -2.71085 0.00000 0.00000 0.00000 0.00000 -2.71085 D36 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D37 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D38 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D39 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D40 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D41 1.31391 0.00000 0.00000 0.00000 0.00000 1.31391 D42 -2.84949 0.00000 0.00000 0.00000 0.00000 -2.84949 D43 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D44 -3.02752 0.00000 0.00000 0.00000 0.00000 -3.02752 D45 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D46 -1.20927 0.00000 0.00000 0.00000 0.00000 -1.20927 D47 0.50833 0.00000 0.00000 0.00000 0.00000 0.50833 D48 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D49 -0.50833 0.00000 0.00000 0.00000 0.00000 -0.50833 D50 -1.80818 0.00000 0.00000 0.00000 0.00000 -1.80818 D51 1.15997 0.00000 0.00000 0.00000 0.00000 1.15998 D52 -0.01389 0.00000 0.00000 0.00001 0.00001 -0.01389 D53 2.95427 0.00000 0.00000 0.00001 0.00001 2.95427 D54 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D55 -0.61602 0.00000 0.00000 0.00000 0.00000 -0.61602 D56 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D57 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D58 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D59 -2.95953 0.00000 0.00000 -0.00001 -0.00001 -2.95954 D60 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D61 1.20845 0.00000 0.00000 -0.00001 -0.00001 1.20844 D62 0.58683 0.00000 0.00000 0.00000 0.00000 0.58683 D63 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 D64 -1.52838 0.00000 0.00000 0.00000 0.00000 -1.52837 D65 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D69 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D70 -2.95427 0.00000 0.00000 0.00000 0.00000 -2.95427 D71 0.61603 0.00000 0.00000 -0.00001 -0.00001 0.61602 D72 1.80818 0.00000 0.00000 0.00000 0.00000 1.80818 D73 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D74 -2.69900 0.00000 0.00000 0.00000 0.00000 -2.69900 D75 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D76 -0.98946 0.00000 0.00000 0.00000 0.00000 -0.98945 D77 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D78 1.52837 0.00000 0.00000 0.00001 0.00001 1.52837 D79 -2.74961 0.00000 0.00000 0.00001 0.00001 -2.74961 D80 -0.58684 0.00000 0.00000 0.00001 0.00001 -0.58683 D81 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D82 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D83 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D84 1.72178 0.00000 0.00000 0.00000 0.00000 1.72178 D85 -2.53228 0.00000 0.00000 0.00000 0.00000 -2.53227 D86 -0.46336 0.00000 0.00000 0.00000 0.00000 -0.46336 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15617 0.00000 0.00000 0.00000 0.00000 -2.15617 D89 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 D90 -2.09891 0.00000 0.00000 0.00000 0.00000 -2.09891 D91 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.15617 0.00000 0.00000 0.00000 0.00000 2.15617 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.02810 0.00000 0.00000 0.00000 0.00000 -2.02810 D96 -1.72178 0.00000 0.00000 0.00000 0.00000 -1.72178 D97 0.46336 0.00000 0.00000 0.00000 0.00000 0.46336 D98 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy= 3.869421D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4124 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0734 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4124 -DE/DX = 0.0 ! ! R11 R(3,10) 2.1445 -DE/DX = 0.0 ! ! R12 R(7,20) 2.2712 -DE/DX = 0.0 ! ! R13 R(7,22) 2.2712 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3907 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5074 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0853 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4063 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3907 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5074 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1101 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1086 -DE/DX = 0.0 ! ! R25 R(18,21) 1.541 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.8997 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.2059 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.2059 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.7401 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.7402 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6728 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8475 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2048 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.7673 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.2086 -DE/DX = 0.0 ! ! A11 A(5,2,16) 87.8287 -DE/DX = 0.0 ! ! A12 A(9,2,16) 102.6312 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8477 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2049 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.7671 -DE/DX = 0.0 ! ! A16 A(6,3,8) 111.2087 -DE/DX = 0.0 ! ! A17 A(6,3,10) 87.8284 -DE/DX = 0.0 ! ! A18 A(8,3,10) 102.6312 -DE/DX = 0.0 ! ! A19 A(1,7,20) 103.8272 -DE/DX = 0.0 ! ! A20 A(1,7,22) 103.8273 -DE/DX = 0.0 ! ! A21 A(20,7,22) 61.4473 -DE/DX = 0.0 ! ! A22 A(1,8,3) 107.4022 -DE/DX = 0.0 ! ! A23 A(1,9,2) 107.4022 -DE/DX = 0.0 ! ! A24 A(3,10,11) 98.0272 -DE/DX = 0.0 ! ! A25 A(3,10,12) 95.6276 -DE/DX = 0.0 ! ! A26 A(3,10,21) 97.2371 -DE/DX = 0.0 ! ! A27 A(11,10,12) 120.6856 -DE/DX = 0.0 ! ! A28 A(11,10,21) 114.8025 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.1865 -DE/DX = 0.0 ! ! A30 A(10,12,13) 121.1543 -DE/DX = 0.0 ! ! A31 A(10,12,14) 117.943 -DE/DX = 0.0 ! ! A32 A(13,12,14) 120.1483 -DE/DX = 0.0 ! ! A33 A(12,14,15) 120.1484 -DE/DX = 0.0 ! ! A34 A(12,14,16) 117.9429 -DE/DX = 0.0 ! ! A35 A(15,14,16) 121.1543 -DE/DX = 0.0 ! ! A36 A(2,16,14) 95.6278 -DE/DX = 0.0 ! ! A37 A(2,16,17) 98.0274 -DE/DX = 0.0 ! ! A38 A(2,16,18) 97.2373 -DE/DX = 0.0 ! ! A39 A(14,16,17) 120.6856 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.1864 -DE/DX = 0.0 ! ! A41 A(17,16,18) 114.8025 -DE/DX = 0.0 ! ! A42 A(16,18,19) 107.9311 -DE/DX = 0.0 ! ! A43 A(16,18,20) 109.9046 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.8075 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.765 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.5656 -DE/DX = 0.0 ! ! A47 A(20,18,21) 110.5898 -DE/DX = 0.0 ! ! A48 A(7,20,18) 122.9909 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.8075 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.9046 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.9311 -DE/DX = 0.0 ! ! A52 A(18,21,22) 110.5898 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.5657 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.7649 -DE/DX = 0.0 ! ! A55 A(7,22,21) 122.991 -DE/DX = 0.0 ! ! D1 D(4,1,7,20) -148.2546 -DE/DX = 0.0 ! ! D2 D(4,1,7,22) 148.2547 -DE/DX = 0.0 ! ! D3 D(8,1,7,20) 89.6389 -DE/DX = 0.0 ! ! D4 D(8,1,7,22) 26.1482 -DE/DX = 0.0 ! ! D5 D(9,1,7,20) -26.1481 -DE/DX = 0.0 ! ! D6 D(9,1,7,22) -89.6388 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 119.4994 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -113.8353 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 3.2785 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -119.4995 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 113.8352 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -3.2785 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0006 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -145.7128 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) 103.5075 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 145.7133 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -110.7797 -DE/DX = 0.0 ! ! D19 D(16,2,3,6) -103.507 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) 110.7797 -DE/DX = 0.0 ! ! D21 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 2.0724 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 155.3201 -DE/DX = 0.0 ! ! D24 D(16,2,9,1) -112.0828 -DE/DX = 0.0 ! ! D25 D(3,2,16,14) 58.2631 -DE/DX = 0.0 ! ! D26 D(3,2,16,17) -179.6118 -DE/DX = 0.0 ! ! D27 D(3,2,16,18) -63.1914 -DE/DX = 0.0 ! ! D28 D(5,2,16,14) -75.2815 -DE/DX = 0.0 ! ! D29 D(5,2,16,17) 46.8435 -DE/DX = 0.0 ! ! D30 D(5,2,16,18) 163.2639 -DE/DX = 0.0 ! ! D31 D(9,2,16,14) 173.4642 -DE/DX = 0.0 ! ! D32 D(9,2,16,17) -64.4107 -DE/DX = 0.0 ! ! D33 D(9,2,16,18) 52.0097 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -2.0722 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -155.3205 -DE/DX = 0.0 ! ! D36 D(10,3,8,1) 112.0827 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) 179.6118 -DE/DX = 0.0 ! ! D38 D(2,3,10,12) -58.2631 -DE/DX = 0.0 ! ! D39 D(2,3,10,21) 63.1914 -DE/DX = 0.0 ! ! D40 D(6,3,10,11) -46.8436 -DE/DX = 0.0 ! ! D41 D(6,3,10,12) 75.2815 -DE/DX = 0.0 ! ! D42 D(6,3,10,21) -163.264 -DE/DX = 0.0 ! ! D43 D(8,3,10,11) 64.4107 -DE/DX = 0.0 ! ! D44 D(8,3,10,12) -173.4642 -DE/DX = 0.0 ! ! D45 D(8,3,10,21) -52.0097 -DE/DX = 0.0 ! ! D46 D(1,7,20,18) -69.2861 -DE/DX = 0.0 ! ! D47 D(22,7,20,18) 29.1252 -DE/DX = 0.0 ! ! D48 D(1,7,22,21) 69.2861 -DE/DX = 0.0 ! ! D49 D(20,7,22,21) -29.1251 -DE/DX = 0.0 ! ! D50 D(3,10,12,13) -103.6014 -DE/DX = 0.0 ! ! D51 D(3,10,12,14) 66.4616 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) -0.796 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 169.267 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 154.6415 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -35.2955 -DE/DX = 0.0 ! ! D56 D(3,10,21,18) -67.2263 -DE/DX = 0.0 ! ! D57 D(3,10,21,22) 56.6916 -DE/DX = 0.0 ! ! D58 D(3,10,21,23) 171.5813 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -169.5687 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -45.6507 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 69.239 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 33.6229 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.5409 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -87.5694 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -170.167 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) -0.0001 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) -0.0001 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 170.1668 -DE/DX = 0.0 ! ! D69 D(12,14,16,2) -66.4618 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -169.2674 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 35.2957 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) 103.6012 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 0.7955 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -154.6413 -DE/DX = 0.0 ! ! D75 D(2,16,18,19) -171.5813 -DE/DX = 0.0 ! ! D76 D(2,16,18,20) -56.6916 -DE/DX = 0.0 ! ! D77 D(2,16,18,21) 67.2263 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) 87.5691 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) -157.5412 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -33.6233 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) -69.2387 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) 45.651 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 169.5689 -DE/DX = 0.0 ! ! D84 D(16,18,20,7) 98.6506 -DE/DX = 0.0 ! ! D85 D(19,18,20,7) -145.0889 -DE/DX = 0.0 ! ! D86 D(21,18,20,7) -26.5486 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) 0.0002 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.5392 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 120.2591 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) -120.2586 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.202 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.0002 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) 123.5396 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0002 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.2015 -DE/DX = 0.0 ! ! D96 D(10,21,22,7) -98.6509 -DE/DX = 0.0 ! ! D97 D(18,21,22,7) 26.5483 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) 145.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967393 1.290126 -0.000554 2 6 0 -1.235206 2.033805 -1.333848 3 6 0 -1.223497 0.633317 -1.363869 4 1 0 -4.008014 1.288946 -0.351450 5 1 0 -0.978190 2.768134 -2.073406 6 1 0 -0.954503 -0.064251 -2.134117 7 1 0 -2.828476 1.267955 1.087960 8 8 0 -2.291611 0.142877 -0.580659 9 8 0 -2.311090 2.472314 -0.530726 10 6 0 0.500243 -0.030188 -0.274232 11 1 0 0.350184 -1.103080 -0.390709 12 6 0 1.427010 0.646232 -1.060045 13 1 0 2.028882 0.121777 -1.795352 14 6 0 1.415252 2.052188 -1.029910 15 1 0 2.008008 2.617655 -1.741855 16 6 0 0.477585 2.678731 -0.216171 17 1 0 0.309574 3.752970 -0.286622 18 6 0 0.086555 2.062698 1.102902 19 1 0 0.799298 2.424006 1.873511 20 1 0 -0.909183 2.437667 1.414162 21 6 0 0.099438 0.522140 1.069881 22 1 0 -0.889783 0.117587 1.364430 23 1 0 0.818394 0.140111 1.824561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308938 1.400859 0.000000 4 H 1.098190 3.034532 3.034531 0.000000 5 H 3.230813 1.073426 2.262976 3.785890 0.000000 6 H 3.230813 2.262977 1.073425 3.785892 2.833135 7 H 1.097567 2.998364 2.998364 1.861089 3.958325 8 O 1.452371 2.293228 1.412380 2.076547 3.293227 9 O 1.452371 1.412381 2.293228 2.076547 2.060096 10 C 3.720568 2.897350 2.144488 4.697921 3.640522 11 H 4.109255 3.639097 2.537437 4.971642 4.425194 12 C 4.565950 3.014585 2.667895 5.518576 3.363682 13 H 5.435908 3.810920 3.320515 6.315952 4.015346 14 C 4.565948 2.667891 3.014584 5.518574 2.707402 15 H 5.435906 3.320511 3.810919 6.315950 3.008313 16 C 3.720562 2.144477 2.897345 4.697914 2.361482 17 H 4.109251 2.537431 3.639094 4.971638 2.412641 18 C 3.337825 2.772298 3.137567 4.413539 3.423486 19 H 4.357266 3.818195 4.216503 5.417478 4.342355 20 H 2.748545 2.796597 3.327451 3.746958 3.503870 21 C 3.337826 3.137566 2.772302 4.413540 4.010739 22 H 2.748544 3.327448 2.796598 3.746958 4.341881 23 H 4.357266 4.216503 3.818201 5.417478 5.032730 6 7 8 9 10 6 H 0.000000 7 H 3.958324 0.000000 8 O 2.060096 2.082861 0.000000 9 O 3.293228 2.082861 2.330053 0.000000 10 C 2.361487 3.823756 2.813948 3.772519 0.000000 11 H 2.412643 4.232275 2.927042 4.459308 1.089578 12 C 2.707402 4.807248 3.783031 4.193823 1.390663 13 H 3.008314 5.763778 4.488050 5.095063 2.161859 14 C 3.363677 4.807247 4.193820 3.783030 2.396786 15 H 4.015341 5.763777 5.095060 4.488048 3.382063 16 C 3.640514 3.823753 3.772513 2.813941 2.709636 17 H 4.425190 4.232273 4.459304 2.927037 3.787980 18 C 4.010736 3.021464 3.489379 2.930056 2.539253 19 H 5.032726 3.887710 4.558533 3.931565 3.274951 20 H 4.341881 2.271193 3.340131 2.397735 3.305672 21 C 3.423486 3.021464 2.930058 3.489379 1.507432 22 H 3.503867 2.271192 2.397735 3.340130 2.153886 23 H 4.342356 3.887708 3.931568 4.558532 2.129590 11 12 13 14 15 11 H 0.000000 12 C 2.160476 0.000000 13 H 2.508251 1.085348 0.000000 14 C 3.390968 1.406328 2.165394 0.000000 15 H 4.291602 2.165395 2.496539 1.085348 0.000000 16 C 3.787979 2.396786 3.382063 1.390664 2.161860 17 H 4.857335 3.390969 4.291603 2.160477 2.508251 18 C 3.510345 2.912307 3.992454 2.512853 3.477442 19 H 4.215297 3.487156 4.502521 2.991238 3.816982 20 H 4.168987 3.845613 4.929154 3.394861 4.301494 21 C 2.199440 2.512854 3.477443 2.912308 3.992454 22 H 2.471449 3.394860 4.301493 3.845612 4.929152 23 H 2.583053 2.991241 3.816987 3.487160 4.502525 16 17 18 19 20 16 C 0.000000 17 H 1.089579 0.000000 18 C 1.507433 2.199440 0.000000 19 H 2.129590 2.583051 1.110129 0.000000 20 H 2.153886 2.471449 1.108594 1.769208 0.000000 21 C 2.539253 3.510345 1.540965 2.180073 2.192051 22 H 3.305669 4.168986 2.192051 2.903744 2.320694 23 H 3.274954 4.215299 2.180074 2.284500 2.903741 21 22 23 21 C 0.000000 22 H 1.108594 0.000000 23 H 1.110129 1.769208 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361343 -0.000003 0.359091 2 6 0 -0.628230 0.700432 -0.996235 3 6 0 -0.628230 -0.700427 -0.996240 4 1 0 -3.403288 -0.000003 0.012143 5 1 0 -0.368006 1.416572 -1.752324 6 1 0 -0.368001 -1.416563 -1.752330 7 1 0 -2.218406 -0.000007 1.447310 8 8 0 -1.697331 -1.165027 -0.198751 9 8 0 -1.697333 1.165026 -0.198743 10 6 0 1.094160 -1.354818 0.101017 11 1 0 0.934776 -2.428667 0.008143 12 6 0 2.023449 -0.703161 -0.702544 13 1 0 2.618110 -1.248264 -1.428643 14 6 0 2.023445 0.703167 -0.702542 15 1 0 2.618105 1.248276 -1.428638 16 6 0 1.094151 1.354818 0.101020 17 1 0 0.934767 2.428668 0.008154 18 6 0 0.703140 0.770479 1.434441 19 1 0 1.421824 1.142246 2.194485 20 1 0 -0.288249 1.160342 1.741255 21 6 0 0.703142 -0.770486 1.434438 22 1 0 -0.288247 -1.160352 1.741247 23 1 0 1.421824 -1.142254 2.194484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000306 1.0978076 1.0231872 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 2 1PX 0.15156 -0.02325 0.00000 0.02437 -0.03454 3 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 4 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 5 2 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 6 1PX -0.13048 0.09778 -0.11556 0.00271 0.01709 7 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 8 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 9 3 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 10 1PX -0.13048 0.09778 0.11555 0.00271 0.01709 11 1PY 0.07006 0.01764 0.11104 0.07827 -0.04172 12 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 13 4 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 14 5 H 1S 0.07242 0.05048 0.06544 0.16180 -0.08342 15 6 H 1S 0.07242 0.05048 -0.06544 0.16180 -0.08341 16 7 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 17 8 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 18 1PX 0.05742 0.03528 -0.05467 0.16515 -0.14870 19 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 20 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 21 9 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 22 1PX 0.05742 0.03528 0.05467 0.16515 -0.14870 23 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 24 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 25 10 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04376 26 1PX -0.01825 0.03886 0.01517 0.02024 0.12740 27 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 28 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 29 11 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 30 12 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 31 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01172 32 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 33 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 34 13 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16452 35 14 C 1S 0.05037 0.35476 0.01502 0.14091 0.38462 36 1PX -0.02396 -0.08928 -0.00891 -0.01439 0.01173 37 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09504 38 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 39 15 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 40 16 C 1S 0.07568 0.34944 0.04558 -0.01414 0.04373 41 1PX -0.01825 0.03886 -0.01517 0.02024 0.12740 42 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 43 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 44 17 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00057 45 18 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 46 1PX -0.01142 0.03523 -0.00482 0.00652 0.03093 47 1PY -0.01308 -0.04998 0.01502 0.05625 0.05012 48 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 49 19 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 50 20 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 51 21 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28367 52 1PX -0.01142 0.03523 0.00482 0.00652 0.03093 53 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05012 54 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 55 22 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 56 23 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.00001 0.43115 0.00000 0.00000 0.04224 2 1PX 0.00000 -0.09796 0.00000 0.00000 -0.02503 3 1PY -0.06684 0.00000 0.27616 -0.10148 0.00000 4 1PZ 0.00000 0.08085 0.00000 0.00000 0.01773 5 2 C 1S 0.08250 0.26145 -0.33696 0.09356 -0.04195 6 1PX 0.05058 0.11499 0.02722 -0.02451 0.06284 7 1PY 0.05901 -0.21538 -0.22901 0.06339 0.08145 8 1PZ 0.00119 -0.11225 0.03617 0.00896 0.03022 9 3 C 1S -0.08252 0.26144 0.33697 -0.09356 -0.04195 10 1PX -0.05058 0.11499 -0.02722 0.02451 0.06284 11 1PY 0.05901 0.21538 -0.22900 0.06339 -0.08145 12 1PZ -0.00119 -0.11224 -0.03618 -0.00896 0.03022 13 4 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 14 5 H 1S 0.07184 0.10569 -0.25180 0.05403 0.01553 15 6 H 1S -0.07185 0.10569 0.25180 -0.05403 0.01553 16 7 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 17 8 O 1S 0.09095 -0.37412 -0.10978 0.04681 0.03742 18 1PX -0.05512 -0.09074 0.28286 -0.11639 -0.01520 19 1PY 0.02226 0.16765 -0.06253 0.02359 -0.03605 20 1PZ 0.02398 0.07009 -0.24510 0.06974 0.03434 21 9 O 1S -0.09094 -0.37412 0.10978 -0.04681 0.03742 22 1PX 0.05511 -0.09073 -0.28286 0.11639 -0.01520 23 1PY 0.02226 -0.16765 -0.06253 0.02359 0.03605 24 1PZ -0.02397 0.07009 0.24510 -0.06973 0.03434 25 10 C 1S -0.45395 -0.02355 -0.05756 0.06513 0.36561 26 1PX -0.03381 -0.04073 -0.02487 0.17617 -0.02622 27 1PY 0.01884 0.00080 -0.00321 0.00865 -0.13715 28 1PZ -0.00206 -0.01771 -0.11102 -0.23802 -0.01592 29 11 H 1S -0.21778 -0.00843 -0.01280 0.01916 0.25249 30 12 C 1S -0.23770 -0.07765 0.00975 0.29741 -0.19335 31 1PX 0.07875 -0.02542 -0.00871 -0.01659 -0.17510 32 1PY 0.16944 -0.01739 -0.00562 -0.19922 -0.22350 33 1PZ -0.06391 -0.01098 -0.02738 -0.01128 0.15041 34 13 H 1S -0.10907 -0.03512 0.01379 0.19244 -0.13855 35 14 C 1S 0.23772 -0.07765 -0.00975 -0.29741 -0.19335 36 1PX -0.07875 -0.02542 0.00871 0.01659 -0.17510 37 1PY 0.16944 0.01739 -0.00562 -0.19922 0.22350 38 1PZ 0.06391 -0.01098 0.02738 0.01128 0.15041 39 15 H 1S 0.10908 -0.03512 -0.01379 -0.19244 -0.13854 40 16 C 1S 0.45395 -0.02355 0.05756 -0.06512 0.36561 41 1PX 0.03381 -0.04073 0.02487 -0.17617 -0.02622 42 1PY 0.01883 -0.00080 -0.00321 0.00865 0.13715 43 1PZ 0.00205 -0.01771 0.11102 0.23802 -0.01592 44 17 H 1S 0.21778 -0.00843 0.01280 -0.01915 0.25249 45 18 C 1S 0.23450 -0.02637 0.17097 0.31602 -0.15477 46 1PX 0.02802 -0.02641 0.01190 -0.02754 0.03888 47 1PY 0.13935 0.00032 0.09397 0.17132 0.15152 48 1PZ -0.07890 -0.00224 0.00724 0.03227 -0.19135 49 19 H 1S 0.11099 -0.02196 0.10082 0.17610 -0.10277 50 20 H 1S 0.10598 0.00700 0.09157 0.19323 -0.08798 51 21 C 1S -0.23452 -0.02637 -0.17097 -0.31602 -0.15476 52 1PX -0.02801 -0.02641 -0.01191 0.02754 0.03888 53 1PY 0.13935 -0.00032 0.09397 0.17132 -0.15152 54 1PZ 0.07890 -0.00224 -0.00724 -0.03227 -0.19135 55 22 H 1S -0.10598 0.00700 -0.09157 -0.19323 -0.08798 56 23 H 1S -0.11100 -0.02196 -0.10082 -0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.09886 0.01921 0.03061 0.00000 0.14286 2 1PX 0.32121 0.22119 -0.05172 0.00000 -0.31591 3 1PY 0.00000 0.00000 0.00000 0.15656 0.00001 4 1PZ -0.05330 0.41436 0.23577 0.00000 0.15186 5 2 C 1S -0.07135 0.01611 0.04090 0.03966 -0.02165 6 1PX -0.05315 0.09265 0.14227 0.10805 -0.25465 7 1PY -0.25473 0.06639 0.09476 0.02867 0.18048 8 1PZ 0.25139 0.13366 -0.03157 -0.05790 0.20296 9 3 C 1S -0.07135 0.01611 0.04089 -0.03966 -0.02166 10 1PX -0.05315 0.09265 0.14227 -0.10806 -0.25466 11 1PY 0.25473 -0.06639 -0.09476 0.02867 -0.18047 12 1PZ 0.25139 0.13366 -0.03157 0.05790 0.20297 13 4 H 1S -0.23987 -0.20489 0.00456 0.00000 0.25919 14 5 H 1S -0.26671 0.00220 0.09419 0.08635 -0.07217 15 6 H 1S -0.26671 0.00220 0.09419 -0.08635 -0.07219 16 7 H 1S -0.07024 0.30831 0.16746 0.00000 0.15715 17 8 O 1S -0.14364 -0.00056 0.12565 0.02635 -0.15320 18 1PX 0.11169 0.23597 0.02283 0.12728 0.31777 19 1PY 0.27359 -0.06625 -0.21349 -0.04264 0.00406 20 1PZ 0.09820 0.21830 0.10825 -0.11791 -0.29412 21 9 O 1S -0.14364 -0.00056 0.12565 -0.02636 -0.15321 22 1PX 0.11169 0.23597 0.02283 -0.12728 0.31776 23 1PY -0.27359 0.06625 0.21349 -0.04264 -0.00406 24 1PZ 0.09820 0.21830 0.10825 0.11791 -0.29412 25 10 C 1S 0.02669 -0.01466 -0.05583 -0.22117 0.00934 26 1PX 0.01838 -0.11316 -0.03104 0.13854 -0.00534 27 1PY 0.12928 -0.12153 0.29057 0.17466 0.02455 28 1PZ 0.03991 -0.06276 -0.01507 0.00380 0.08082 29 11 H 1S -0.07860 0.08651 -0.20886 -0.24496 -0.01433 30 12 C 1S -0.01425 0.02937 -0.03587 0.23071 0.01929 31 1PX -0.06884 0.07036 -0.19175 0.12891 0.05212 32 1PY 0.06256 -0.03263 0.19569 -0.13118 0.06942 33 1PZ 0.11714 -0.16557 0.15873 -0.10411 0.04300 34 13 H 1S -0.10089 0.11984 -0.21943 0.25447 -0.01382 35 14 C 1S -0.01425 0.02936 -0.03587 -0.23071 0.01929 36 1PX -0.06884 0.07036 -0.19175 -0.12890 0.05213 37 1PY -0.06256 0.03263 -0.19569 -0.13118 -0.06942 38 1PZ 0.11714 -0.16556 0.15873 0.10411 0.04299 39 15 H 1S -0.10089 0.11984 -0.21943 -0.25447 -0.01382 40 16 C 1S 0.02669 -0.01466 -0.05583 0.22117 0.00933 41 1PX 0.01838 -0.11316 -0.03104 -0.13854 -0.00534 42 1PY -0.12928 0.12153 -0.29056 0.17466 -0.02455 43 1PZ 0.03991 -0.06276 -0.01508 -0.00380 0.08082 44 17 H 1S -0.07860 0.08651 -0.20886 0.24496 -0.01434 45 18 C 1S -0.03706 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0.01999 -0.06592 -0.00341 0.37828 8 1PZ -0.25298 -0.04595 -0.06037 0.03279 -0.18574 9 3 C 1S -0.19176 0.03205 0.03618 0.03519 -0.06865 10 1PX -0.17345 -0.05623 0.03750 -0.02211 -0.08310 11 1PY 0.11846 -0.01999 0.06592 -0.00344 -0.37828 12 1PZ 0.25297 -0.04595 -0.06037 -0.03280 -0.18573 13 4 H 1S -0.00001 -0.16528 -0.04648 -0.00001 -0.20863 14 5 H 1S 0.31458 0.03733 0.01935 -0.02163 0.23007 15 6 H 1S -0.31458 0.03733 0.01935 0.02165 0.23006 16 7 H 1S 0.00000 0.24253 0.03332 0.00000 0.00030 17 8 O 1S 0.08270 -0.00321 0.04432 -0.01778 -0.12838 18 1PX 0.27871 0.12090 -0.04546 -0.06776 -0.01420 19 1PY -0.12350 -0.01066 -0.06046 0.07617 0.29016 20 1PZ -0.16017 0.06714 0.07990 -0.10103 -0.06309 21 9 O 1S -0.08270 -0.00321 0.04432 0.01777 -0.12838 22 1PX -0.27872 0.12090 -0.04546 0.06776 -0.01420 23 1PY -0.12350 0.01066 0.06046 0.07615 -0.29016 24 1PZ 0.16018 0.06714 0.07991 0.10102 -0.06310 25 10 C 1S 0.11594 -0.02141 0.01447 0.08574 -0.00382 26 1PX 0.01809 0.20345 -0.15325 0.15799 -0.00613 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0.96439 29 11 H 1S 0.87018 30 12 C 1S 1.10313 31 1PX 1.02338 32 1PY 1.00411 33 1PZ 1.07076 34 13 H 1S 0.85787 35 14 C 1S 1.10313 36 1PX 1.02338 37 1PY 1.00411 38 1PZ 1.07076 39 15 H 1S 0.85787 40 16 C 1S 1.12205 41 1PX 0.94919 42 1PY 1.04517 43 1PZ 0.96439 44 17 H 1S 0.87018 45 18 C 1S 1.08578 46 1PX 1.14045 47 1PY 0.99973 48 1PZ 1.03230 49 19 H 1S 0.86220 50 20 H 1S 0.85745 51 21 C 1S 1.08578 52 1PX 1.14045 53 1PY 0.99973 54 1PZ 1.03230 55 22 H 1S 0.85745 56 23 H 1S 0.86220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871849 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823254 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201373 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258255 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862204 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258254 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857454 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.208686 2 C 0.006907 3 C 0.006906 4 H 0.128151 5 H 0.176746 6 H 0.176747 7 H 0.123784 8 O -0.425838 9 O -0.425839 10 C -0.080796 11 H 0.129821 12 C -0.201372 13 H 0.142134 14 C -0.201373 15 H 0.142134 16 C -0.080794 17 H 0.129821 18 C -0.258255 19 H 0.137796 20 H 0.142546 21 C -0.258254 22 H 0.142546 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183653 3 C 0.183653 8 O -0.425838 9 O -0.425839 10 C 0.049026 12 C -0.059238 14 C -0.059239 16 C 0.049027 18 C 0.022087 21 C 0.022088 APT charges: 1 1 C 0.403184 2 C 0.173826 3 C 0.173832 4 H 0.102914 5 H 0.142955 6 H 0.142954 7 H 0.065655 8 O -0.611922 9 O -0.611918 10 C -0.040526 11 H 0.120357 12 C -0.239781 13 H 0.168966 14 C -0.239786 15 H 0.168966 16 C -0.040524 17 H 0.120358 18 C -0.258918 19 H 0.131503 20 H 0.127613 21 C -0.258918 22 H 0.127613 23 H 0.131503 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571753 2 C 0.316780 3 C 0.316785 8 O -0.611922 9 O -0.611918 10 C 0.079831 12 C -0.070815 14 C -0.070820 16 C 0.079834 18 C 0.000198 21 C 0.000198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833650633657D+02 E-N=-6.904639667878D+02 KE=-3.754907562050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083891 -1.115494 3 O -1.061952 -0.869015 4 O -0.971861 -0.974434 5 O -0.947496 -0.964105 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619384 13 O -0.624523 -0.617282 14 O -0.599626 -0.643697 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500864 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474261 -0.404818 24 O -0.463245 -0.468010 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146476 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907562050D+01 Exact polarizability: 101.004 0.000 86.915 -7.303 0.000 62.029 Approx polarizability: 81.516 0.000 83.841 -10.166 0.000 46.268 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -959.4066 -2.7348 -2.0427 -0.6169 -0.0082 1.0552 Low frequencies --- 3.2502 90.7439 111.8000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9811481 7.8741311 13.0167141 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.4066 90.7439 111.8000 Red. masses -- 6.6450 4.4318 5.2244 Frc consts -- 3.6037 0.0215 0.0385 IR Inten -- 15.8083 0.2242 0.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.18 0.00 0.00 0.02 0.00 2 6 0.26 0.14 0.19 0.05 -0.04 -0.06 -0.05 -0.11 -0.10 3 6 0.26 -0.14 0.19 -0.05 -0.04 0.06 0.05 -0.11 0.10 4 1 0.02 0.00 -0.01 0.00 0.13 0.00 0.00 -0.05 0.00 5 1 -0.30 -0.13 -0.28 0.03 -0.16 -0.18 0.21 -0.12 0.01 6 1 -0.30 0.13 -0.28 -0.03 -0.16 0.18 -0.21 -0.12 -0.01 7 1 0.01 0.00 -0.01 0.00 0.32 0.00 0.00 0.21 0.00 8 8 0.00 0.01 -0.01 -0.01 0.09 0.17 0.03 -0.03 0.18 9 8 0.00 -0.01 -0.01 0.01 0.09 -0.17 -0.03 -0.03 -0.18 10 6 -0.31 0.07 -0.12 0.20 -0.07 -0.01 -0.23 0.09 -0.19 11 1 -0.01 0.02 -0.02 0.29 -0.07 -0.07 -0.23 0.09 -0.21 12 6 0.04 0.11 -0.05 0.08 0.07 -0.02 -0.09 0.06 -0.09 13 1 0.15 -0.05 0.16 0.13 0.17 -0.05 -0.15 0.07 -0.14 14 6 0.04 -0.11 -0.05 -0.08 0.07 0.02 0.09 0.06 0.09 15 1 0.15 0.05 0.16 -0.13 0.17 0.05 0.15 0.07 0.14 16 6 -0.31 -0.07 -0.12 -0.20 -0.07 0.01 0.23 0.09 0.19 17 1 -0.01 -0.02 -0.02 -0.29 -0.07 0.07 0.23 0.09 0.21 18 6 0.01 0.00 0.02 -0.08 -0.15 0.02 0.00 -0.01 0.06 19 1 0.04 0.02 -0.04 -0.07 -0.10 -0.01 -0.15 -0.07 0.23 20 1 0.01 -0.01 0.07 -0.10 -0.26 0.08 -0.06 -0.03 -0.09 21 6 0.01 0.00 0.02 0.08 -0.15 -0.02 0.00 -0.01 -0.06 22 1 0.01 0.01 0.07 0.10 -0.26 -0.08 0.06 -0.03 0.09 23 1 0.04 -0.02 -0.04 0.07 -0.10 0.01 0.15 -0.07 -0.23 4 5 6 A A A Frequencies -- 166.4892 207.8477 214.5058 Red. masses -- 2.4615 4.3841 1.9821 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9390 9.8845 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.20 0.01 0.00 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 -0.02 0.08 0.01 3 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 0.08 -0.01 4 1 0.09 0.00 0.61 0.09 0.00 -0.25 0.00 -0.06 0.00 5 1 -0.01 0.00 -0.07 -0.09 0.01 -0.05 -0.04 0.11 0.03 6 1 -0.01 0.00 -0.07 -0.09 -0.01 -0.05 0.04 0.11 -0.03 7 1 0.65 0.00 0.15 -0.27 0.00 0.05 0.00 -0.01 0.00 8 8 0.01 0.00 -0.07 0.15 -0.01 0.19 0.06 0.02 0.00 9 8 0.01 0.00 -0.07 0.15 0.01 0.19 -0.06 0.02 0.00 10 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.01 -0.03 0.01 11 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 -0.10 -0.02 0.01 12 6 -0.01 0.00 0.04 0.07 0.00 0.03 -0.03 -0.06 -0.02 13 1 0.02 0.00 0.06 0.17 0.00 0.11 -0.08 -0.07 -0.06 14 6 -0.01 0.00 0.04 0.07 0.00 0.03 0.03 -0.06 0.02 15 1 0.02 0.00 0.06 0.17 0.00 0.11 0.08 -0.07 0.06 16 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 0.01 -0.03 -0.01 17 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 0.10 -0.02 -0.01 18 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 -0.15 -0.01 -0.05 19 1 -0.08 -0.01 0.00 -0.32 0.00 -0.03 -0.41 0.19 0.09 20 1 -0.07 0.02 -0.02 -0.24 0.01 -0.27 -0.30 -0.17 -0.29 21 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 0.15 -0.01 0.05 22 1 -0.07 -0.02 -0.02 -0.24 -0.01 -0.27 0.30 -0.17 0.29 23 1 -0.08 0.01 0.00 -0.32 0.00 -0.03 0.41 0.19 -0.09 7 8 9 A A A Frequencies -- 226.8093 258.4462 357.8207 Red. masses -- 4.7546 4.7864 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4109 0.8418 1.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.10 0.00 -0.09 0.01 0.00 0.02 2 6 -0.07 0.16 0.01 0.05 0.00 -0.12 0.11 0.01 0.13 3 6 0.07 0.16 -0.01 0.05 0.00 -0.12 0.11 -0.01 0.13 4 1 0.00 -0.31 0.00 0.16 0.00 -0.28 -0.01 0.00 0.09 5 1 -0.11 0.22 0.06 0.02 0.00 -0.13 0.13 0.00 0.13 6 1 0.11 0.22 -0.06 0.02 0.00 -0.13 0.13 0.00 0.13 7 1 0.00 0.08 0.00 -0.09 0.00 -0.07 0.08 0.00 0.01 8 8 0.25 0.02 0.13 0.19 -0.01 0.04 -0.02 0.01 -0.03 9 8 -0.25 0.02 -0.13 0.19 0.01 0.04 -0.02 -0.01 -0.03 10 6 -0.01 -0.04 0.02 -0.09 -0.01 0.09 0.11 -0.02 0.05 11 1 -0.04 -0.04 0.00 -0.11 -0.01 0.12 0.26 -0.05 0.14 12 6 0.01 -0.07 0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 13 1 0.04 -0.09 0.07 -0.40 0.01 -0.21 -0.18 0.00 -0.23 14 6 -0.01 -0.07 -0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 15 1 -0.04 -0.09 -0.07 -0.40 -0.01 -0.21 -0.18 0.00 -0.23 16 6 0.01 -0.04 -0.02 -0.09 0.01 0.09 0.11 0.02 0.05 17 1 0.04 -0.04 0.00 -0.11 0.01 0.12 0.26 0.05 0.14 18 6 0.12 -0.04 0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 19 1 0.30 -0.18 -0.09 0.06 0.00 0.06 -0.30 0.01 0.15 20 1 0.22 0.09 0.18 0.02 -0.01 0.17 -0.19 0.00 -0.24 21 6 -0.12 -0.04 -0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 22 1 -0.22 0.09 -0.18 0.02 0.01 0.17 -0.19 0.00 -0.24 23 1 -0.30 -0.18 0.09 0.06 0.00 0.06 -0.30 -0.01 0.15 10 11 12 A A A Frequencies -- 452.5265 517.8593 558.1805 Red. masses -- 2.6288 4.4168 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7746 0.6699 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.10 0.01 -0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 3 6 0.10 0.01 0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 4 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 1 -0.04 0.03 -0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 6 1 0.04 0.03 0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 -0.02 0.02 -0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 9 8 0.02 0.02 0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 10 6 -0.08 0.02 -0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 11 1 -0.03 0.01 -0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 12 6 0.14 0.00 0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 13 1 0.42 -0.06 0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 14 6 -0.14 0.00 -0.15 0.16 0.13 -0.04 0.03 0.11 -0.15 15 1 -0.42 -0.06 -0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 16 6 0.08 0.02 0.04 0.04 0.03 -0.13 0.08 0.05 -0.05 17 1 0.03 0.01 0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 18 6 0.00 -0.05 -0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 19 1 -0.12 -0.05 0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 20 1 -0.06 -0.08 -0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 21 6 0.00 -0.05 0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.09 22 1 0.06 -0.08 0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 23 1 0.12 -0.05 -0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 13 14 15 A A A Frequencies -- 571.8385 696.3204 770.5266 Red. masses -- 5.9361 6.8905 5.6683 Frc consts -- 1.1437 1.9684 1.9828 IR Inten -- 1.9414 0.6822 4.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 2 6 -0.07 0.00 -0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 3 6 -0.07 0.00 -0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 4 1 -0.02 0.00 0.01 -0.24 0.00 0.19 0.00 0.13 0.00 5 1 -0.11 0.03 -0.08 -0.17 0.31 0.08 0.14 0.27 -0.15 6 1 -0.11 -0.03 -0.08 -0.17 -0.31 0.08 -0.14 0.27 0.15 7 1 -0.02 0.00 0.01 -0.36 0.00 0.21 0.00 0.09 0.00 8 8 -0.01 0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 9 8 -0.01 -0.01 0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 10 6 0.03 0.35 0.03 0.00 -0.02 0.01 0.04 0.07 0.02 11 1 -0.02 0.33 0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 12 6 0.15 0.02 -0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 13 1 0.00 -0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 14 6 0.15 -0.02 -0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 15 1 0.00 0.19 -0.11 -0.01 -0.01 0.00 0.00 -0.03 0.08 16 6 0.03 -0.35 0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 17 1 -0.02 -0.33 0.04 0.05 0.03 0.04 0.31 0.13 0.18 18 6 -0.05 -0.04 0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 19 1 -0.16 0.12 0.20 -0.03 0.03 0.03 0.09 -0.04 -0.11 20 1 -0.09 0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 21 6 -0.05 0.04 0.19 0.02 0.00 0.01 0.01 -0.02 0.03 22 1 -0.09 -0.05 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.08 23 1 -0.16 -0.12 0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 16 17 18 A A A Frequencies -- 772.0533 792.4521 829.4533 Red. masses -- 1.2638 1.1543 2.3443 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7500 63.8818 11.0630 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 0.04 0.00 2 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 3 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 4 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 5 1 0.22 0.08 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 6 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 9 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 10 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 11 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 13 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 14 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 15 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 16 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 17 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 18 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 19 1 0.30 -0.25 -0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 20 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 21 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 22 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 23 1 0.30 0.25 -0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 19 20 21 A A A Frequencies -- 858.9098 860.6441 933.3082 Red. masses -- 1.3224 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4858 19.4798 3.0775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 3 6 0.06 0.01 0.02 0.00 0.02 0.01 0.02 -0.02 0.01 4 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 5 1 0.42 0.27 0.41 0.36 0.16 0.32 -0.05 0.01 0.01 6 1 -0.42 0.27 -0.41 0.36 -0.16 0.32 0.05 0.01 -0.01 7 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 8 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 -0.07 0.01 -0.03 0.03 -0.01 0.01 -0.08 0.01 11 1 0.20 -0.10 0.09 -0.16 0.04 -0.03 -0.43 0.02 -0.30 12 6 -0.03 0.03 0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 13 1 0.01 0.04 0.05 0.28 -0.06 0.28 -0.31 0.08 -0.18 14 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 15 1 -0.01 0.04 -0.05 0.28 0.06 0.28 0.31 0.08 0.18 16 6 -0.01 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 -0.08 -0.01 17 1 -0.20 -0.10 -0.09 -0.16 -0.04 -0.03 0.43 0.02 0.30 18 6 0.00 0.02 0.01 0.03 -0.01 0.00 -0.06 0.03 0.04 19 1 0.00 0.06 -0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 20 1 0.00 0.04 0.01 -0.05 -0.12 -0.09 0.01 0.06 0.20 21 6 0.00 0.02 -0.01 0.03 0.01 0.00 0.06 0.03 -0.04 22 1 0.00 0.04 -0.01 -0.05 0.12 -0.09 -0.01 0.06 -0.20 23 1 0.00 0.06 0.01 -0.08 -0.13 0.02 -0.07 0.04 0.07 22 23 24 A A A Frequencies -- 945.8598 957.8816 978.2260 Red. masses -- 1.4045 1.4636 2.1226 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4324 45.9784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 2 6 0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 0.01 0.03 3 6 0.01 0.01 0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 4 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 5 1 -0.13 -0.18 -0.19 0.02 0.03 0.03 -0.43 0.29 0.14 6 1 -0.13 0.18 -0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 8 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 9 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 10 6 0.06 -0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 11 1 -0.41 0.05 -0.32 0.26 -0.02 0.14 0.05 0.00 0.05 12 6 -0.02 -0.01 -0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 13 1 0.25 -0.01 0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 14 6 -0.02 0.01 -0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 15 1 0.25 0.01 0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 16 6 0.06 0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 17 1 -0.41 -0.05 -0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 18 6 -0.03 0.05 0.05 0.06 -0.01 0.02 0.00 0.00 0.01 19 1 0.01 -0.08 0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 20 1 0.02 0.15 0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 21 6 -0.03 -0.05 0.05 -0.06 -0.01 -0.02 0.00 0.00 -0.01 22 1 0.02 -0.15 0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 23 1 0.01 0.08 0.08 0.13 -0.03 -0.18 0.03 -0.02 -0.03 25 26 27 A A A Frequencies -- 986.9218 1001.0044 1008.2507 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2126 10.6454 2.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.14 0.03 0.00 -0.03 0.00 0.01 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 3 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 4 1 -0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 6 1 -0.01 -0.01 0.00 0.09 -0.26 0.24 0.01 0.02 -0.02 7 1 0.66 0.00 -0.18 0.06 0.00 -0.03 0.00 0.01 0.00 8 8 0.03 0.00 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 9 8 0.03 0.00 0.04 -0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 11 1 0.00 0.00 0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 12 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 13 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 14 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 15 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 16 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 17 1 0.00 0.00 0.01 0.33 0.11 -0.25 0.28 0.02 0.25 18 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 19 1 0.01 -0.01 -0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 20 1 0.00 -0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 21 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 22 1 0.00 0.01 0.00 -0.03 -0.13 0.09 -0.01 0.13 0.43 23 1 0.01 0.01 -0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 28 29 30 A A A Frequencies -- 1029.7597 1045.1203 1052.9771 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3714 41.2161 14.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 2 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 3 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 4 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 5 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.05 -0.01 -0.06 6 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 7 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 8 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 9 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 10 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 11 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 13 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 16 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 17 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 18 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 19 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 20 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 21 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 22 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 23 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 31 32 33 A A A Frequencies -- 1068.6766 1086.3495 1108.8377 Red. masses -- 4.2523 3.3630 1.4943 Frc consts -- 2.8613 2.3384 1.0825 IR Inten -- 1.8297 30.9540 2.3787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 2 6 0.16 -0.03 -0.21 -0.15 -0.04 0.15 -0.03 0.00 0.01 3 6 -0.16 -0.03 0.21 -0.15 0.04 0.15 -0.03 0.00 0.01 4 1 0.00 -0.36 0.00 0.12 0.00 -0.16 0.01 0.00 -0.02 5 1 0.48 0.09 0.10 0.02 -0.38 -0.12 0.06 -0.04 0.01 6 1 -0.48 0.09 -0.10 0.02 0.38 -0.12 0.06 0.04 0.01 7 1 0.00 -0.22 0.00 0.21 0.00 -0.10 0.03 0.00 -0.01 8 8 0.14 -0.05 -0.12 0.07 0.17 -0.04 0.02 0.02 -0.01 9 8 -0.14 -0.05 0.12 0.07 -0.17 -0.04 0.02 -0.02 -0.01 10 6 0.02 0.03 0.02 0.00 0.03 -0.03 -0.01 0.07 0.02 11 1 -0.04 0.04 -0.04 0.16 0.00 -0.02 0.22 0.05 -0.27 12 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.06 0.06 0.04 13 1 -0.03 -0.08 0.03 -0.01 0.01 0.00 -0.04 0.01 0.09 14 6 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.06 -0.06 0.04 15 1 0.03 -0.08 -0.03 -0.01 -0.01 0.00 -0.04 -0.01 0.09 16 6 -0.02 0.03 -0.02 0.00 -0.03 -0.03 -0.01 -0.07 0.02 17 1 0.04 0.04 0.04 0.16 0.00 -0.02 0.22 -0.05 -0.27 18 6 0.02 0.00 0.03 -0.01 0.01 0.01 0.05 0.05 -0.04 19 1 -0.04 -0.03 0.08 0.02 0.31 -0.18 -0.03 -0.28 0.19 20 1 -0.02 -0.06 -0.01 -0.04 -0.16 0.11 0.07 0.35 -0.31 21 6 -0.02 0.00 -0.03 -0.01 -0.01 0.01 0.05 -0.05 -0.04 22 1 0.02 -0.06 0.01 -0.04 0.16 0.11 0.07 -0.35 -0.31 23 1 0.04 -0.03 -0.08 0.02 -0.31 -0.18 -0.03 0.28 0.19 34 35 36 A A A Frequencies -- 1142.5792 1143.5658 1168.6138 Red. masses -- 1.1135 1.4774 2.0579 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0342 15.3066 118.6670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 2 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 3 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 4 1 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 5 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 6 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 7 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 8 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 10 6 -0.01 0.00 -0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 11 1 0.05 0.00 -0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 13 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 14 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 15 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 16 6 0.01 0.00 0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 17 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 18 6 0.07 0.00 0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 19 1 0.01 0.50 -0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 20 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 21 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 22 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 23 1 -0.01 0.50 0.19 0.11 -0.33 -0.29 -0.01 0.04 0.03 37 38 39 A A A Frequencies -- 1173.5837 1189.6913 1192.1821 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1068 IR Inten -- 54.9558 0.2396 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 3 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 4 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 5 1 0.10 -0.10 -0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 6 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 7 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 8 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 9 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 10 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 12 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 14 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 16 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 18 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 20 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 21 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 23 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1201.3532 1271.8251 1282.0638 Red. masses -- 1.0819 1.1163 1.3961 Frc consts -- 0.9200 1.0638 1.3520 IR Inten -- 8.0422 15.4829 2.9298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 4 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 0.38 5 1 0.06 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 -0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 0.03 8 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 11 1 0.14 0.00 -0.28 0.02 0.00 -0.04 -0.08 0.01 0.20 12 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.02 0.05 -0.03 0.00 0.00 0.00 0.06 0.11 -0.04 14 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 17 1 0.14 0.00 -0.28 -0.02 0.00 0.04 -0.08 -0.01 0.20 18 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 0.12 -0.01 19 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 0.23 -0.24 -0.08 20 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 -0.19 -0.29 -0.17 21 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 -0.12 -0.01 22 1 -0.04 0.37 0.29 0.24 -0.19 0.41 -0.19 0.29 -0.17 23 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 0.23 0.24 -0.08 43 44 45 A A A Frequencies -- 1284.7714 1287.6823 1301.6402 Red. masses -- 1.5381 1.1843 1.5576 Frc consts -- 1.4958 1.1570 1.5549 IR Inten -- 5.0987 36.5283 5.4411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 2 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 3 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 4 1 0.15 0.00 -0.56 -0.10 0.00 0.35 0.00 0.64 0.00 5 1 0.03 -0.01 -0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 6 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 7 1 0.58 0.00 -0.04 -0.36 0.00 0.02 0.00 0.61 0.00 8 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 9 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 10 6 -0.01 0.03 0.04 0.00 0.02 0.02 -0.01 0.01 0.02 11 1 -0.11 0.02 0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.07 0.14 -0.05 0.03 0.06 -0.02 0.06 0.13 -0.05 14 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 15 1 0.07 -0.14 -0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 16 6 -0.01 -0.03 0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 17 1 -0.11 -0.02 0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 18 6 0.01 0.12 -0.06 0.02 0.04 -0.07 0.00 0.01 0.00 19 1 -0.07 -0.03 0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 20 1 0.00 -0.09 0.16 0.19 0.18 0.34 0.02 -0.02 0.09 21 6 0.01 -0.12 -0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 22 1 0.00 0.09 0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 23 1 -0.07 0.03 0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 46 47 48 A A A Frequencies -- 1305.0277 1346.7336 1384.7765 Red. masses -- 1.3364 1.8657 4.6628 Frc consts -- 1.3410 1.9936 5.2682 IR Inten -- 0.2861 20.1907 28.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 2 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 3 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 4 1 0.00 -0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 5 1 0.04 -0.04 -0.02 0.01 0.00 0.01 0.38 0.11 -0.02 6 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 7 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 8 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 10 6 -0.04 0.02 0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 11 1 0.21 0.01 -0.33 0.02 0.03 0.01 -0.19 -0.02 -0.08 12 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 13 1 0.20 0.41 -0.15 0.10 0.20 -0.07 -0.02 0.06 -0.07 14 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 15 1 -0.20 0.41 0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 16 6 0.04 0.02 -0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 17 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 18 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 19 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 20 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 0.01 0.13 -0.12 21 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 22 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 23 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 49 50 51 A A A Frequencies -- 1443.8236 1549.3764 1598.3252 Red. masses -- 3.5459 8.6812 7.9383 Frc consts -- 4.3552 12.2784 11.9484 IR Inten -- 2.2812 20.7812 6.8983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.01 0.37 0.02 -0.01 -0.01 -0.01 3 6 0.00 -0.03 0.00 0.01 -0.37 0.02 0.01 -0.01 0.01 4 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 5 1 0.04 0.00 -0.01 0.16 0.09 -0.22 0.00 0.01 0.02 6 1 0.04 0.00 -0.01 0.16 -0.09 -0.22 0.00 0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 10 6 0.14 0.01 -0.18 0.12 0.13 -0.16 0.24 0.15 -0.28 11 1 -0.27 0.06 0.35 0.07 0.09 -0.09 -0.03 0.15 0.10 12 6 -0.07 0.23 0.07 -0.14 -0.35 0.11 -0.26 -0.19 0.23 13 1 -0.23 -0.19 0.20 0.02 -0.04 0.06 0.06 0.32 0.00 14 6 -0.07 -0.23 0.07 -0.14 0.35 0.11 0.26 -0.19 -0.23 15 1 -0.23 0.19 0.20 0.02 0.04 0.06 -0.06 0.32 0.00 16 6 0.14 -0.01 -0.18 0.12 -0.13 -0.16 -0.24 0.15 0.28 17 1 -0.27 -0.06 0.35 0.07 -0.09 -0.09 0.03 0.15 -0.10 18 6 -0.02 0.01 0.04 0.00 0.02 0.02 0.02 -0.01 -0.05 19 1 -0.03 -0.08 0.07 -0.04 -0.10 0.09 0.04 0.05 -0.05 20 1 -0.01 -0.13 0.15 0.01 -0.10 0.11 -0.02 0.10 -0.16 21 6 -0.02 -0.01 0.04 0.00 -0.02 0.02 -0.02 -0.01 0.05 22 1 -0.01 0.13 0.15 0.01 0.10 0.11 0.02 0.10 0.16 23 1 -0.03 0.08 0.07 -0.04 0.10 0.09 -0.04 0.05 0.05 52 53 54 A A A Frequencies -- 2651.0623 2657.0471 2673.2249 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9078 76.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 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 1 0.00 0.00 0.00 0.64 0.00 0.17 -0.05 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 19 1 0.31 0.17 0.36 -0.01 0.00 -0.01 -0.30 -0.18 -0.36 20 1 0.43 -0.18 -0.16 -0.02 0.01 0.01 -0.43 0.18 0.16 21 6 0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.02 22 1 -0.43 -0.18 0.16 -0.02 -0.01 0.01 -0.43 -0.18 0.16 23 1 -0.31 0.17 -0.36 -0.01 0.00 -0.01 -0.30 0.18 -0.36 55 56 57 A A A Frequencies -- 2697.1543 2732.6518 2733.9117 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3676 9.0424 43.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 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 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 11 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 18 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 19 1 -0.02 -0.01 -0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 20 1 -0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 21 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 22 1 -0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 23 1 -0.02 0.01 -0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 58 59 60 A A A Frequencies -- 2737.3237 2741.4495 2747.5150 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1957 38.6712 176.3390 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 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 3 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.17 -0.44 0.46 6 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 0.17 -0.44 -0.46 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 11 1 0.10 0.62 0.05 0.10 0.65 0.06 -0.04 -0.23 -0.02 12 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.08 -0.07 -0.09 0.07 -0.07 -0.08 -0.04 0.03 0.04 14 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.08 -0.07 0.09 0.07 0.07 -0.08 0.04 0.03 -0.04 16 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 17 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 0.04 -0.23 0.02 18 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 20 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 23 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 2752.6215 2759.1068 2770.1338 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5690 75.1701 144.5039 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 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 6 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 12 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 13 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 14 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 15 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 20 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 23 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.848491643.950351763.84260 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 0.00000 Z 0.01798 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90003 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13449 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.86 239.54 299.05 308.63 (Kelvin) 326.33 371.85 514.82 651.08 745.08 803.10 822.75 1001.85 1108.61 1110.81 1140.16 1193.40 1235.78 1238.27 1342.82 1360.88 1378.18 1407.45 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.59 1563.01 1595.37 1643.91 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.38 2077.34 2229.20 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407382D-66 -66.389998 -152.868620 Total V=0 0.638346D+16 15.805056 36.392486 Vib (Bot) 0.930196D-80 -80.031425 -184.279167 Vib (Bot) 1 0.226548D+01 0.355160 0.817786 Vib (Bot) 2 0.183124D+01 0.262746 0.604994 Vib (Bot) 3 0.121182D+01 0.083438 0.192122 Vib (Bot) 4 0.956406D+00 -0.019358 -0.044572 Vib (Bot) 5 0.924238D+00 -0.034216 -0.078786 Vib (Bot) 6 0.869593D+00 -0.060684 -0.139731 Vib (Bot) 7 0.752109D+00 -0.123719 -0.284874 Vib (Bot) 8 0.512983D+00 -0.289897 -0.667512 Vib (Bot) 9 0.378177D+00 -0.422305 -0.972392 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163772 Vib (Bot) 11 0.278938D+00 -0.554492 -1.276766 Vib (Bot) 12 0.268652D+00 -0.570809 -1.314337 Vib (V=0) 0.145757D+03 2.163629 4.981940 Vib (V=0) 1 0.282000D+01 0.450249 1.036737 Vib (V=0) 2 0.239827D+01 0.379899 0.874750 Vib (V=0) 3 0.181092D+01 0.257899 0.593833 Vib (V=0) 4 0.157922D+01 0.198442 0.456930 Vib (V=0) 5 0.155082D+01 0.190560 0.438781 Vib (V=0) 6 0.150309D+01 0.176985 0.407524 Vib (V=0) 7 0.140314D+01 0.147102 0.338715 Vib (V=0) 8 0.121635D+01 0.085057 0.195851 Vib (V=0) 9 0.112691D+01 0.051890 0.119481 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594084D+06 5.773848 13.294776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000120 0.000000029 0.000000105 2 6 0.000000392 0.000001379 0.000000390 3 6 0.000000676 -0.000001222 0.000000402 4 1 -0.000000019 0.000000004 0.000000008 5 1 -0.000000037 0.000000064 -0.000000193 6 1 0.000000051 -0.000000105 -0.000000241 7 1 -0.000000007 0.000000012 0.000000006 8 8 -0.000000219 -0.000000114 0.000000034 9 8 -0.000000070 0.000000036 -0.000000035 10 6 -0.000001143 -0.000000063 -0.000000223 11 1 0.000000218 -0.000000184 0.000000127 12 6 0.000000462 0.000000920 -0.000000454 13 1 0.000000044 0.000000011 0.000000051 14 6 0.000000355 -0.000000806 -0.000000356 15 1 0.000000032 -0.000000011 0.000000048 16 6 -0.000000740 -0.000000004 -0.000000139 17 1 0.000000080 0.000000083 0.000000019 18 6 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:33:25 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSOPTPM6_EXO.chk" ---------------- EX2_TSOPTPM6_EXO ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9673925633,1.2901263279,-0.0005543898 C,0,-1.2352060745,2.0338054185,-1.3338478478 C,0,-1.2234971331,0.63331705,-1.3638690563 H,0,-4.0080141518,1.288946315,-0.3514498097 H,0,-0.9781898932,2.7681339251,-2.0734064721 H,0,-0.954502938,-0.0642510033,-2.134117359 H,0,-2.8284760287,1.2679545164,1.0879598056 O,0,-2.291611448,0.1428771567,-0.5806586547 O,0,-2.311090113,2.4723135627,-0.5307255468 C,0,0.5002431746,-0.0301881267,-0.2742321544 H,0,0.3501844574,-1.103079914,-0.3907089182 C,0,1.4270103823,0.646232208,-1.0600452072 H,0,2.0288819263,0.1217766074,-1.7953523784 C,0,1.4152516866,2.0521882583,-1.0299103082 H,0,2.0080083113,2.6176554944,-1.7418553802 C,0,0.4775849661,2.6787306024,-0.2161707779 H,0,0.3095740179,3.7529702587,-0.2866224044 C,0,0.0865550699,2.062697641,1.1029017507 H,0,0.7992982774,2.4240063094,1.8735109976 H,0,-0.9091832088,2.4376666029,1.4141622864 C,0,0.0994380087,0.5221400316,1.0698812817 H,0,-0.8897827899,0.1175870418,1.3644299203 H,0,0.8183943339,0.1401106758,1.8245606226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.1445 calculate D2E/DX2 analytically ! ! R12 R(7,20) 2.2712 calculate D2E/DX2 analytically ! ! R13 R(7,22) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5074 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.4063 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3907 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5074 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8997 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2059 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2059 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7401 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7402 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6728 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8475 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2048 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 107.7673 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2086 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 87.8287 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 102.6312 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8477 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2049 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 107.7671 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2087 calculate D2E/DX2 analytically ! ! A17 A(6,3,10) 87.8284 calculate D2E/DX2 analytically ! ! A18 A(8,3,10) 102.6312 calculate D2E/DX2 analytically ! ! A19 A(1,7,20) 103.8272 calculate D2E/DX2 analytically ! ! A20 A(1,7,22) 103.8273 calculate D2E/DX2 analytically ! ! A21 A(20,7,22) 61.4473 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4022 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4022 calculate D2E/DX2 analytically ! ! A24 A(3,10,11) 98.0272 calculate D2E/DX2 analytically ! ! A25 A(3,10,12) 95.6276 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 97.2371 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 120.6856 calculate D2E/DX2 analytically ! ! A28 A(11,10,21) 114.8025 calculate D2E/DX2 analytically ! ! A29 A(12,10,21) 120.1865 calculate D2E/DX2 analytically ! ! A30 A(10,12,13) 121.1543 calculate D2E/DX2 analytically ! ! A31 A(10,12,14) 117.943 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 120.1483 calculate D2E/DX2 analytically ! ! A33 A(12,14,15) 120.1484 calculate D2E/DX2 analytically ! ! A34 A(12,14,16) 117.9429 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 121.1543 calculate D2E/DX2 analytically ! ! A36 A(2,16,14) 95.6278 calculate D2E/DX2 analytically ! ! A37 A(2,16,17) 98.0274 calculate D2E/DX2 analytically ! ! A38 A(2,16,18) 97.2373 calculate D2E/DX2 analytically ! ! A39 A(14,16,17) 120.6856 calculate D2E/DX2 analytically ! ! A40 A(14,16,18) 120.1864 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 114.8025 calculate D2E/DX2 analytically ! ! A42 A(16,18,19) 107.9311 calculate D2E/DX2 analytically ! ! A43 A(16,18,20) 109.9046 calculate D2E/DX2 analytically ! ! A44 A(16,18,21) 112.8075 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.765 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5656 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5898 calculate D2E/DX2 analytically ! ! A48 A(7,20,18) 122.9909 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.8075 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.9046 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.9311 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5898 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5657 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7649 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 122.991 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,20) -148.2546 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,22) 148.2547 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,20) 89.6389 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,22) 26.1482 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,20) -26.1481 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,22) -89.6388 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 119.4994 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -113.8353 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 3.2785 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -119.4995 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 113.8352 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -3.2785 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0006 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -145.7128 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) 103.5075 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 145.7133 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,10) -110.7797 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,6) -103.507 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,8) 110.7797 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 2.0724 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 155.3201 calculate D2E/DX2 analytically ! ! D24 D(16,2,9,1) -112.0828 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,14) 58.2631 calculate D2E/DX2 analytically ! ! D26 D(3,2,16,17) -179.6118 calculate D2E/DX2 analytically ! ! D27 D(3,2,16,18) -63.1914 calculate D2E/DX2 analytically ! ! D28 D(5,2,16,14) -75.2815 calculate D2E/DX2 analytically ! ! D29 D(5,2,16,17) 46.8435 calculate D2E/DX2 analytically ! ! D30 D(5,2,16,18) 163.2639 calculate D2E/DX2 analytically ! ! D31 D(9,2,16,14) 173.4642 calculate D2E/DX2 analytically ! ! D32 D(9,2,16,17) -64.4107 calculate D2E/DX2 analytically ! ! D33 D(9,2,16,18) 52.0097 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -2.0722 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -155.3205 calculate D2E/DX2 analytically ! ! D36 D(10,3,8,1) 112.0827 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,11) 179.6118 calculate D2E/DX2 analytically ! ! D38 D(2,3,10,12) -58.2631 calculate D2E/DX2 analytically ! ! D39 D(2,3,10,21) 63.1914 calculate D2E/DX2 analytically ! ! D40 D(6,3,10,11) -46.8436 calculate D2E/DX2 analytically ! ! D41 D(6,3,10,12) 75.2815 calculate D2E/DX2 analytically ! ! D42 D(6,3,10,21) -163.264 calculate D2E/DX2 analytically ! ! D43 D(8,3,10,11) 64.4107 calculate D2E/DX2 analytically ! ! D44 D(8,3,10,12) -173.4642 calculate D2E/DX2 analytically ! ! D45 D(8,3,10,21) -52.0097 calculate D2E/DX2 analytically ! ! D46 D(1,7,20,18) -69.2861 calculate D2E/DX2 analytically ! ! D47 D(22,7,20,18) 29.1252 calculate D2E/DX2 analytically ! ! D48 D(1,7,22,21) 69.2861 calculate D2E/DX2 analytically ! ! D49 D(20,7,22,21) -29.1251 calculate D2E/DX2 analytically ! ! D50 D(3,10,12,13) -103.6014 calculate D2E/DX2 analytically ! ! D51 D(3,10,12,14) 66.4616 calculate D2E/DX2 analytically ! ! D52 D(11,10,12,13) -0.796 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,14) 169.267 calculate D2E/DX2 analytically ! ! D54 D(21,10,12,13) 154.6415 calculate D2E/DX2 analytically ! ! D55 D(21,10,12,14) -35.2955 calculate D2E/DX2 analytically ! ! D56 D(3,10,21,18) -67.2263 calculate D2E/DX2 analytically ! ! D57 D(3,10,21,22) 56.6916 calculate D2E/DX2 analytically ! ! D58 D(3,10,21,23) 171.5813 calculate D2E/DX2 analytically ! ! D59 D(11,10,21,18) -169.5687 calculate D2E/DX2 analytically ! ! D60 D(11,10,21,22) -45.6507 calculate D2E/DX2 analytically ! ! D61 D(11,10,21,23) 69.239 calculate D2E/DX2 analytically ! ! D62 D(12,10,21,18) 33.6229 calculate D2E/DX2 analytically ! ! D63 D(12,10,21,22) 157.5409 calculate D2E/DX2 analytically ! ! D64 D(12,10,21,23) -87.5694 calculate D2E/DX2 analytically ! ! D65 D(10,12,14,15) -170.167 calculate D2E/DX2 analytically ! ! D66 D(10,12,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,16) 170.1668 calculate D2E/DX2 analytically ! ! D69 D(12,14,16,2) -66.4618 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,17) -169.2674 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,18) 35.2957 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,2) 103.6012 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) 0.7955 calculate D2E/DX2 analytically ! ! D74 D(15,14,16,18) -154.6413 calculate D2E/DX2 analytically ! ! D75 D(2,16,18,19) -171.5813 calculate D2E/DX2 analytically ! ! D76 D(2,16,18,20) -56.6916 calculate D2E/DX2 analytically ! ! D77 D(2,16,18,21) 67.2263 calculate D2E/DX2 analytically ! ! D78 D(14,16,18,19) 87.5691 calculate D2E/DX2 analytically ! ! D79 D(14,16,18,20) -157.5412 calculate D2E/DX2 analytically ! ! D80 D(14,16,18,21) -33.6233 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,19) -69.2387 calculate D2E/DX2 analytically ! ! D82 D(17,16,18,20) 45.651 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,21) 169.5689 calculate D2E/DX2 analytically ! ! D84 D(16,18,20,7) 98.6506 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,7) -145.0889 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,7) -26.5486 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,10) 0.0002 calculate D2E/DX2 analytically ! ! D88 D(16,18,21,22) -123.5392 calculate D2E/DX2 analytically ! ! D89 D(16,18,21,23) 120.2591 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) -120.2586 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.202 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) 123.5396 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0002 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.2015 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,7) -98.6509 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,7) 26.5483 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) 145.0886 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.967393 1.290126 -0.000554 2 6 0 -1.235206 2.033805 -1.333848 3 6 0 -1.223497 0.633317 -1.363869 4 1 0 -4.008014 1.288946 -0.351450 5 1 0 -0.978190 2.768134 -2.073406 6 1 0 -0.954503 -0.064251 -2.134117 7 1 0 -2.828476 1.267955 1.087960 8 8 0 -2.291611 0.142877 -0.580659 9 8 0 -2.311090 2.472314 -0.530726 10 6 0 0.500243 -0.030188 -0.274232 11 1 0 0.350184 -1.103080 -0.390709 12 6 0 1.427010 0.646232 -1.060045 13 1 0 2.028882 0.121777 -1.795352 14 6 0 1.415252 2.052188 -1.029910 15 1 0 2.008008 2.617655 -1.741855 16 6 0 0.477585 2.678731 -0.216171 17 1 0 0.309574 3.752970 -0.286622 18 6 0 0.086555 2.062698 1.102902 19 1 0 0.799298 2.424006 1.873511 20 1 0 -0.909183 2.437667 1.414162 21 6 0 0.099438 0.522140 1.069881 22 1 0 -0.889783 0.117587 1.364430 23 1 0 0.818394 0.140111 1.824561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308939 0.000000 3 C 2.308938 1.400859 0.000000 4 H 1.098190 3.034532 3.034531 0.000000 5 H 3.230813 1.073426 2.262976 3.785890 0.000000 6 H 3.230813 2.262977 1.073425 3.785892 2.833135 7 H 1.097567 2.998364 2.998364 1.861089 3.958325 8 O 1.452371 2.293228 1.412380 2.076547 3.293227 9 O 1.452371 1.412381 2.293228 2.076547 2.060096 10 C 3.720568 2.897350 2.144488 4.697921 3.640522 11 H 4.109255 3.639097 2.537437 4.971642 4.425194 12 C 4.565950 3.014585 2.667895 5.518576 3.363682 13 H 5.435908 3.810920 3.320515 6.315952 4.015346 14 C 4.565948 2.667891 3.014584 5.518574 2.707402 15 H 5.435906 3.320511 3.810919 6.315950 3.008313 16 C 3.720562 2.144477 2.897345 4.697914 2.361482 17 H 4.109251 2.537431 3.639094 4.971638 2.412641 18 C 3.337825 2.772298 3.137567 4.413539 3.423486 19 H 4.357266 3.818195 4.216503 5.417478 4.342355 20 H 2.748545 2.796597 3.327451 3.746958 3.503870 21 C 3.337826 3.137566 2.772302 4.413540 4.010739 22 H 2.748544 3.327448 2.796598 3.746958 4.341881 23 H 4.357266 4.216503 3.818201 5.417478 5.032730 6 7 8 9 10 6 H 0.000000 7 H 3.958324 0.000000 8 O 2.060096 2.082861 0.000000 9 O 3.293228 2.082861 2.330053 0.000000 10 C 2.361487 3.823756 2.813948 3.772519 0.000000 11 H 2.412643 4.232275 2.927042 4.459308 1.089578 12 C 2.707402 4.807248 3.783031 4.193823 1.390663 13 H 3.008314 5.763778 4.488050 5.095063 2.161859 14 C 3.363677 4.807247 4.193820 3.783030 2.396786 15 H 4.015341 5.763777 5.095060 4.488048 3.382063 16 C 3.640514 3.823753 3.772513 2.813941 2.709636 17 H 4.425190 4.232273 4.459304 2.927037 3.787980 18 C 4.010736 3.021464 3.489379 2.930056 2.539253 19 H 5.032726 3.887710 4.558533 3.931565 3.274951 20 H 4.341881 2.271193 3.340131 2.397735 3.305672 21 C 3.423486 3.021464 2.930058 3.489379 1.507432 22 H 3.503867 2.271192 2.397735 3.340130 2.153886 23 H 4.342356 3.887708 3.931568 4.558532 2.129590 11 12 13 14 15 11 H 0.000000 12 C 2.160476 0.000000 13 H 2.508251 1.085348 0.000000 14 C 3.390968 1.406328 2.165394 0.000000 15 H 4.291602 2.165395 2.496539 1.085348 0.000000 16 C 3.787979 2.396786 3.382063 1.390664 2.161860 17 H 4.857335 3.390969 4.291603 2.160477 2.508251 18 C 3.510345 2.912307 3.992454 2.512853 3.477442 19 H 4.215297 3.487156 4.502521 2.991238 3.816982 20 H 4.168987 3.845613 4.929154 3.394861 4.301494 21 C 2.199440 2.512854 3.477443 2.912308 3.992454 22 H 2.471449 3.394860 4.301493 3.845612 4.929152 23 H 2.583053 2.991241 3.816987 3.487160 4.502525 16 17 18 19 20 16 C 0.000000 17 H 1.089579 0.000000 18 C 1.507433 2.199440 0.000000 19 H 2.129590 2.583051 1.110129 0.000000 20 H 2.153886 2.471449 1.108594 1.769208 0.000000 21 C 2.539253 3.510345 1.540965 2.180073 2.192051 22 H 3.305669 4.168986 2.192051 2.903744 2.320694 23 H 3.274954 4.215299 2.180074 2.284500 2.903741 21 22 23 21 C 0.000000 22 H 1.108594 0.000000 23 H 1.110129 1.769208 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361343 -0.000003 0.359091 2 6 0 -0.628230 0.700432 -0.996235 3 6 0 -0.628230 -0.700427 -0.996240 4 1 0 -3.403288 -0.000003 0.012143 5 1 0 -0.368006 1.416572 -1.752324 6 1 0 -0.368001 -1.416563 -1.752330 7 1 0 -2.218406 -0.000007 1.447310 8 8 0 -1.697331 -1.165027 -0.198751 9 8 0 -1.697333 1.165026 -0.198743 10 6 0 1.094160 -1.354818 0.101017 11 1 0 0.934776 -2.428667 0.008143 12 6 0 2.023449 -0.703161 -0.702544 13 1 0 2.618110 -1.248264 -1.428643 14 6 0 2.023445 0.703167 -0.702542 15 1 0 2.618105 1.248276 -1.428638 16 6 0 1.094151 1.354818 0.101020 17 1 0 0.934767 2.428668 0.008154 18 6 0 0.703140 0.770479 1.434441 19 1 0 1.421824 1.142246 2.194485 20 1 0 -0.288249 1.160342 1.741255 21 6 0 0.703142 -0.770486 1.434438 22 1 0 -0.288247 -1.160352 1.741247 23 1 0 1.421824 -1.142254 2.194484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000306 1.0978076 1.0231872 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.462292188960 -0.000005646660 0.678582915115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.187181739861 1.323625024107 -1.882611064243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.187183213842 -1.323614907282 -1.882621582190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -6.431282888814 -0.000005077423 0.022946277977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -0.695429776813 2.676932843067 -3.311411653260 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.695420476728 -2.676915516593 -3.311423894687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -4.192180381475 -0.000013182645 2.735019635619 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -3.207490359764 -2.201582277608 -0.375585805730 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.207493866805 2.201579654086 -0.375570662271 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 2.067662312912 -2.560234875913 0.190893775964 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.766469759755 -4.589516062520 0.015388433224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 3.823763555838 -1.328781019236 -1.327615218139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.947510425236 -2.358876424388 -2.699744303280 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.823757373593 1.328793989614 -1.327611273743 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.947500660514 2.358899351545 -2.699735464461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 2.067646236033 2.560234367607 0.190899713222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.766454240730 4.589517443062 0.015408058624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 1.328741492065 1.455995244095 2.710700665572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 2.686858674583 2.158532772453 4.146976089574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -0.544712128947 2.192728311796 3.290495150481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 1.328745436433 -1.456007161410 2.710695305546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -0.544708643494 -2.192747058584 3.290480391422 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.686858762739 -2.158546501136 4.146973600146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3650633657 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 2\EX2_TSOPTPM6_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543300779839E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.73D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 1 1 C 1S 0.33187 -0.11908 0.00000 -0.34958 0.29621 2 1PX 0.15156 -0.02325 0.00000 0.02437 -0.03454 3 1PY 0.00000 0.00000 0.25060 0.00000 0.00000 4 1PZ -0.11792 0.04122 0.00000 -0.04428 0.00186 5 2 C 1S 0.29181 0.07908 0.15746 0.36395 -0.22062 6 1PX -0.13048 0.09778 -0.11556 0.00271 0.01709 7 1PY -0.07006 -0.01763 0.11104 -0.07827 0.04171 8 1PZ 0.10478 -0.00691 0.08466 -0.04912 0.00418 9 3 C 1S 0.29181 0.07908 -0.15746 0.36395 -0.22062 10 1PX -0.13048 0.09778 0.11555 0.00271 0.01709 11 1PY 0.07006 0.01764 0.11104 0.07827 -0.04172 12 1PZ 0.10478 -0.00691 -0.08466 -0.04911 0.00418 13 4 H 1S 0.10120 -0.04737 0.00000 -0.15741 0.14581 14 5 H 1S 0.07242 0.05048 0.06544 0.16180 -0.08342 15 6 H 1S 0.07242 0.05048 -0.06544 0.16180 -0.08341 16 7 H 1S 0.10829 -0.02762 0.00000 -0.18248 0.12004 17 8 O 1S 0.47131 -0.14690 -0.62424 -0.04706 0.05200 18 1PX 0.05742 0.03528 -0.05467 0.16515 -0.14870 19 1PY 0.21080 -0.05206 -0.08858 -0.04778 0.05374 20 1PZ -0.03220 -0.00507 0.03463 -0.15667 0.10293 21 9 O 1S 0.47131 -0.14690 0.62425 -0.04706 0.05201 22 1PX 0.05742 0.03528 0.05467 0.16515 -0.14870 23 1PY -0.21080 0.05206 -0.08858 0.04778 -0.05374 24 1PZ -0.03220 -0.00507 -0.03463 -0.15667 0.10293 25 10 C 1S 0.07568 0.34944 -0.04558 -0.01414 0.04376 26 1PX -0.01825 0.03886 0.01517 0.02024 0.12740 27 1PY 0.02592 0.10882 0.00250 -0.00167 0.03213 28 1PZ 0.00111 0.00650 0.00276 -0.13298 -0.13712 29 11 H 1S 0.02719 0.11187 -0.02571 0.00009 -0.00056 30 12 C 1S 0.05037 0.35476 -0.01502 0.14091 0.38464 31 1PX -0.02395 -0.08928 0.00891 -0.01439 0.01172 32 1PY 0.00886 0.06370 0.01133 0.03196 0.09503 33 1PZ 0.01353 0.07422 -0.00401 -0.03794 -0.02305 34 13 H 1S 0.01265 0.10626 -0.00633 0.06574 0.16452 35 14 C 1S 0.05037 0.35476 0.01502 0.14091 0.38462 36 1PX -0.02396 -0.08928 -0.00891 -0.01439 0.01173 37 1PY -0.00886 -0.06370 0.01133 -0.03196 -0.09504 38 1PZ 0.01353 0.07422 0.00401 -0.03794 -0.02306 39 15 H 1S 0.01265 0.10626 0.00633 0.06574 0.16452 40 16 C 1S 0.07568 0.34944 0.04558 -0.01414 0.04373 41 1PX -0.01825 0.03886 -0.01517 0.02024 0.12740 42 1PY -0.02592 -0.10882 0.00250 0.00167 -0.03213 43 1PZ 0.00111 0.00650 -0.00276 -0.13298 -0.13712 44 17 H 1S 0.02719 0.11187 0.02571 0.00010 -0.00057 45 18 C 1S 0.08109 0.32369 0.02501 -0.30791 -0.28368 46 1PX -0.01142 0.03523 -0.00482 0.00652 0.03093 47 1PY -0.01308 -0.04998 0.01502 0.05625 0.05012 48 1PZ -0.02366 -0.07932 -0.01047 -0.03812 -0.04063 49 19 H 1S 0.02515 0.12582 0.00897 -0.14069 -0.12412 50 20 H 1S 0.04719 0.11257 0.02051 -0.14378 -0.13429 51 21 C 1S 0.08109 0.32369 -0.02501 -0.30791 -0.28367 52 1PX -0.01142 0.03523 0.00482 0.00652 0.03093 53 1PY 0.01308 0.04998 0.01502 -0.05625 -0.05012 54 1PZ -0.02366 -0.07932 0.01047 -0.03812 -0.04064 55 22 H 1S 0.04719 0.11257 -0.02051 -0.14378 -0.13428 56 23 H 1S 0.02515 0.12582 -0.00897 -0.14069 -0.12411 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 1 1 C 1S 0.00001 0.43115 0.00000 0.00000 0.04224 2 1PX 0.00000 -0.09796 0.00000 0.00000 -0.02503 3 1PY -0.06684 0.00000 0.27616 -0.10148 0.00000 4 1PZ 0.00000 0.08085 0.00000 0.00000 0.01773 5 2 C 1S 0.08250 0.26145 -0.33696 0.09356 -0.04195 6 1PX 0.05058 0.11499 0.02722 -0.02451 0.06284 7 1PY 0.05901 -0.21538 -0.22901 0.06339 0.08145 8 1PZ 0.00119 -0.11225 0.03617 0.00896 0.03022 9 3 C 1S -0.08252 0.26144 0.33697 -0.09356 -0.04195 10 1PX -0.05058 0.11499 -0.02722 0.02451 0.06284 11 1PY 0.05901 0.21538 -0.22900 0.06339 -0.08145 12 1PZ -0.00119 -0.11224 -0.03618 -0.00896 0.03022 13 4 H 1S 0.00001 0.23011 0.00000 0.00000 0.03096 14 5 H 1S 0.07184 0.10569 -0.25180 0.05403 0.01553 15 6 H 1S -0.07185 0.10569 0.25180 -0.05403 0.01553 16 7 H 1S 0.00001 0.23109 0.00000 0.00000 0.02118 17 8 O 1S 0.09095 -0.37412 -0.10978 0.04681 0.03742 18 1PX -0.05512 -0.09074 0.28286 -0.11639 -0.01520 19 1PY 0.02226 0.16765 -0.06253 0.02359 -0.03605 20 1PZ 0.02398 0.07009 -0.24510 0.06974 0.03434 21 9 O 1S -0.09094 -0.37412 0.10978 -0.04681 0.03742 22 1PX 0.05511 -0.09073 -0.28286 0.11639 -0.01520 23 1PY 0.02226 -0.16765 -0.06253 0.02359 0.03605 24 1PZ -0.02397 0.07009 0.24510 -0.06973 0.03434 25 10 C 1S -0.45395 -0.02355 -0.05756 0.06513 0.36561 26 1PX -0.03381 -0.04073 -0.02487 0.17617 -0.02622 27 1PY 0.01884 0.00080 -0.00321 0.00865 -0.13715 28 1PZ -0.00206 -0.01771 -0.11102 -0.23802 -0.01592 29 11 H 1S -0.21778 -0.00843 -0.01280 0.01916 0.25249 30 12 C 1S -0.23770 -0.07765 0.00975 0.29741 -0.19335 31 1PX 0.07875 -0.02542 -0.00871 -0.01659 -0.17510 32 1PY 0.16944 -0.01739 -0.00562 -0.19922 -0.22350 33 1PZ -0.06391 -0.01098 -0.02738 -0.01128 0.15041 34 13 H 1S -0.10907 -0.03512 0.01379 0.19244 -0.13855 35 14 C 1S 0.23772 -0.07765 -0.00975 -0.29741 -0.19335 36 1PX -0.07875 -0.02542 0.00871 0.01659 -0.17510 37 1PY 0.16944 0.01739 -0.00562 -0.19922 0.22350 38 1PZ 0.06391 -0.01098 0.02738 0.01128 0.15041 39 15 H 1S 0.10908 -0.03512 -0.01379 -0.19244 -0.13854 40 16 C 1S 0.45395 -0.02355 0.05756 -0.06512 0.36561 41 1PX 0.03381 -0.04073 0.02487 -0.17617 -0.02622 42 1PY 0.01883 -0.00080 -0.00321 0.00865 0.13715 43 1PZ 0.00205 -0.01771 0.11102 0.23802 -0.01592 44 17 H 1S 0.21778 -0.00843 0.01280 -0.01915 0.25249 45 18 C 1S 0.23450 -0.02637 0.17097 0.31602 -0.15477 46 1PX 0.02802 -0.02641 0.01190 -0.02754 0.03888 47 1PY 0.13935 0.00032 0.09397 0.17132 0.15152 48 1PZ -0.07890 -0.00224 0.00724 0.03227 -0.19135 49 19 H 1S 0.11099 -0.02196 0.10082 0.17610 -0.10277 50 20 H 1S 0.10598 0.00700 0.09157 0.19323 -0.08798 51 21 C 1S -0.23452 -0.02637 -0.17097 -0.31602 -0.15476 52 1PX -0.02801 -0.02641 -0.01191 0.02754 0.03888 53 1PY 0.13935 -0.00032 0.09397 0.17132 -0.15152 54 1PZ 0.07890 -0.00224 -0.00724 -0.03227 -0.19135 55 22 H 1S -0.10598 0.00700 -0.09157 -0.19323 -0.08798 56 23 H 1S -0.11100 -0.02196 -0.10082 -0.17611 -0.10277 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S -0.09886 0.01921 0.03061 0.00000 0.14286 2 1PX 0.32121 0.22119 -0.05172 0.00000 -0.31591 3 1PY 0.00000 0.00000 0.00000 0.15656 0.00001 4 1PZ -0.05330 0.41436 0.23577 0.00000 0.15186 5 2 C 1S -0.07135 0.01611 0.04090 0.03966 -0.02165 6 1PX -0.05315 0.09265 0.14227 0.10805 -0.25465 7 1PY -0.25473 0.06639 0.09476 0.02867 0.18048 8 1PZ 0.25139 0.13366 -0.03157 -0.05790 0.20296 9 3 C 1S -0.07135 0.01611 0.04089 -0.03966 -0.02166 10 1PX -0.05315 0.09265 0.14227 -0.10806 -0.25466 11 1PY 0.25473 -0.06639 -0.09476 0.02867 -0.18047 12 1PZ 0.25139 0.13366 -0.03157 0.05790 0.20297 13 4 H 1S -0.23987 -0.20489 0.00456 0.00000 0.25919 14 5 H 1S -0.26671 0.00220 0.09419 0.08635 -0.07217 15 6 H 1S -0.26671 0.00220 0.09419 -0.08635 -0.07219 16 7 H 1S -0.07024 0.30831 0.16746 0.00000 0.15715 17 8 O 1S -0.14364 -0.00056 0.12565 0.02635 -0.15320 18 1PX 0.11169 0.23597 0.02283 0.12728 0.31777 19 1PY 0.27359 -0.06625 -0.21349 -0.04264 0.00406 20 1PZ 0.09820 0.21830 0.10825 -0.11791 -0.29412 21 9 O 1S -0.14364 -0.00056 0.12565 -0.02636 -0.15321 22 1PX 0.11169 0.23597 0.02283 -0.12728 0.31776 23 1PY -0.27359 0.06625 0.21349 -0.04264 -0.00406 24 1PZ 0.09820 0.21830 0.10825 0.11791 -0.29412 25 10 C 1S 0.02669 -0.01466 -0.05583 -0.22117 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-0.00318 -0.00088 53 1PY -0.00057 0.60260 0.09775 -0.00716 -0.01901 54 1PZ -0.00448 0.10815 0.40902 0.01345 0.01147 55 22 H 1S 0.00277 0.06792 -0.10962 0.00048 0.00335 56 23 H 1S 0.00262 0.03864 -0.11099 -0.00021 -0.00325 41 42 43 44 45 V V V V V Eigenvalues -- 0.17783 0.17930 0.18452 0.18523 0.19413 1 1 C 1S -0.48801 0.00000 0.00000 -0.11375 0.05441 2 1PX 0.20074 0.00000 0.00000 0.48003 0.00355 3 1PY 0.00000 0.00185 0.01686 0.00000 0.00000 4 1PZ -0.33583 0.00000 0.00000 0.44853 0.08367 5 2 C 1S 0.00509 -0.02528 0.00155 0.00372 0.02888 6 1PX -0.04782 -0.01222 0.01991 -0.00605 -0.00731 7 1PY 0.01032 0.02853 -0.01494 0.00472 0.02630 8 1PZ 0.04069 -0.01971 -0.01709 0.02322 -0.03453 9 3 C 1S 0.00509 0.02528 -0.00155 0.00372 0.02888 10 1PX -0.04782 0.01222 -0.01991 -0.00605 -0.00731 11 1PY -0.01032 0.02853 -0.01494 -0.00472 -0.02630 12 1PZ 0.04069 0.01971 0.01709 0.02322 -0.03453 13 4 H 1S 0.40687 0.00000 0.00000 0.61686 -0.00831 14 5 H 1S 0.03386 0.00189 -0.00466 0.01225 -0.05925 15 6 H 1S 0.03386 -0.00189 0.00466 0.01225 -0.05925 16 7 H 1S 0.60037 0.00000 0.00000 -0.37965 -0.12487 17 8 O 1S -0.03143 -0.00023 -0.00371 -0.00744 0.00261 18 1PX -0.04987 -0.00673 -0.01448 -0.06629 -0.00180 19 1PY -0.00664 -0.00505 0.00133 -0.00129 0.00426 20 1PZ 0.05714 -0.00275 0.00994 -0.04642 -0.00233 21 9 O 1S -0.03143 0.00023 0.00371 -0.00744 0.00261 22 1PX -0.04987 0.00673 0.01448 -0.06629 -0.00180 23 1PY 0.00664 -0.00505 0.00133 0.00129 -0.00426 24 1PZ 0.05714 0.00275 -0.00994 -0.04642 -0.00233 25 10 C 1S 0.03135 -0.17598 0.02100 -0.01075 0.30874 26 1PX -0.00447 0.11502 0.19568 0.00411 0.18060 27 1PY 0.03637 -0.13557 0.15533 -0.01692 0.21211 28 1PZ 0.01745 -0.32014 -0.19975 0.00332 -0.11325 29 11 H 1S 0.01038 0.00199 0.16733 -0.00730 -0.02036 30 12 C 1S -0.02209 -0.08067 0.09323 0.01056 -0.16809 31 1PX 0.00865 0.09442 0.14019 -0.00813 0.26112 32 1PY 0.01274 -0.13671 0.53664 -0.00548 0.11085 33 1PZ -0.01063 -0.03756 -0.07870 0.00406 -0.25807 34 13 H 1S 0.01497 -0.10617 0.07527 -0.00473 -0.13723 35 14 C 1S -0.02209 0.08067 -0.09323 0.01056 -0.16809 36 1PX 0.00865 -0.09442 -0.14019 -0.00813 0.26112 37 1PY -0.01274 -0.13671 0.53664 0.00548 -0.11084 38 1PZ -0.01063 0.03756 0.07870 0.00406 -0.25807 39 15 H 1S 0.01497 0.10617 -0.07527 -0.00473 -0.13723 40 16 C 1S 0.03135 0.17598 -0.02100 -0.01075 0.30874 41 1PX -0.00448 -0.11502 -0.19569 0.00411 0.18060 42 1PY -0.03637 -0.13557 0.15533 0.01692 -0.21211 43 1PZ 0.01746 0.32014 0.19975 0.00332 -0.11325 44 17 H 1S 0.01038 -0.00199 -0.16733 -0.00730 -0.02036 45 18 C 1S -0.05750 -0.27267 0.03012 0.01627 -0.05819 46 1PX 0.09067 -0.09635 -0.06508 -0.05162 0.13999 47 1PY -0.03134 0.15985 -0.14991 0.00951 -0.02727 48 1PZ 0.03417 0.41108 0.08436 -0.01296 0.14297 49 19 H 1S -0.04354 -0.07210 0.01842 0.03376 -0.15624 50 20 H 1S 0.10004 -0.05180 -0.06768 -0.05457 0.17877 51 21 C 1S -0.05749 0.27267 -0.03012 0.01627 -0.05819 52 1PX 0.09068 0.09635 0.06508 -0.05162 0.13999 53 1PY 0.03135 0.15985 -0.14991 -0.00951 0.02727 54 1PZ 0.03416 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-0.14680 0.08187 56 23 H 1S -0.35510 -0.02565 0.00714 0.03095 0.17570 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.00000 0.02495 0.00000 0.00000 0.00000 2 1PX 0.00000 -0.00725 0.00000 0.00000 0.00000 3 1PY -0.00717 0.00000 -0.00113 -0.01216 0.00394 4 1PZ 0.00000 0.02460 0.00000 0.00000 0.00000 5 2 C 1S -0.00292 -0.01428 0.00690 -0.00474 0.00406 6 1PX -0.00101 -0.00287 0.01419 0.01213 -0.00099 7 1PY -0.00078 -0.01272 0.02186 0.00370 -0.01158 8 1PZ -0.00156 0.00164 -0.00438 -0.00306 0.00903 9 3 C 1S 0.00292 -0.01428 -0.00690 0.00474 -0.00406 10 1PX 0.00101 -0.00287 -0.01419 -0.01212 0.00099 11 1PY -0.00077 0.01271 0.02186 0.00370 -0.01158 12 1PZ 0.00156 0.00164 0.00438 0.00306 -0.00903 13 4 H 1S 0.00000 -0.01282 0.00000 0.00000 0.00000 14 5 H 1S -0.00176 0.01985 -0.02895 -0.00349 0.00983 15 6 H 1S 0.00176 0.01985 0.02896 0.00349 -0.00983 16 7 H 1S 0.00000 -0.05199 0.00000 0.00000 0.00000 17 8 O 1S 0.00009 0.00125 -0.00094 -0.00095 0.00030 18 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0.00000 0.00000 1.07076 34 13 H 1S 0.00000 0.00000 0.00000 0.85787 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.10313 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.02338 37 1PY 0.00000 1.00411 38 1PZ 0.00000 0.00000 1.07076 39 15 H 1S 0.00000 0.00000 0.00000 0.85787 40 16 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 0.94919 42 1PY 0.00000 1.04517 43 1PZ 0.00000 0.00000 0.96439 44 17 H 1S 0.00000 0.00000 0.00000 0.87018 45 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.08578 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.14045 47 1PY 0.00000 0.99973 48 1PZ 0.00000 0.00000 1.03230 49 19 H 1S 0.00000 0.00000 0.00000 0.86220 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08578 52 1PX 0.00000 1.14045 53 1PY 0.00000 0.00000 0.99973 54 1PZ 0.00000 0.00000 0.00000 1.03230 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85745 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86220 Gross orbital populations: 1 1 1 C 1S 1.12623 2 1PX 0.96800 3 1PY 0.68993 4 1PZ 1.00715 5 2 C 1S 1.13192 6 1PX 0.90475 7 1PY 0.97694 8 1PZ 0.97949 9 3 C 1S 1.13192 10 1PX 0.90475 11 1PY 0.97694 12 1PZ 0.97949 13 4 H 1S 0.87185 14 5 H 1S 0.82325 15 6 H 1S 0.82325 16 7 H 1S 0.87622 17 8 O 1S 1.85706 18 1PX 1.48808 19 1PY 1.39668 20 1PZ 1.68402 21 9 O 1S 1.85707 22 1PX 1.48808 23 1PY 1.39668 24 1PZ 1.68402 25 10 C 1S 1.12205 26 1PX 0.94919 27 1PY 1.04517 28 1PZ 0.96439 29 11 H 1S 0.87018 30 12 C 1S 1.10313 31 1PX 1.02338 32 1PY 1.00411 33 1PZ 1.07076 34 13 H 1S 0.85787 35 14 C 1S 1.10313 36 1PX 1.02338 37 1PY 1.00411 38 1PZ 1.07076 39 15 H 1S 0.85787 40 16 C 1S 1.12205 41 1PX 0.94919 42 1PY 1.04517 43 1PZ 0.96439 44 17 H 1S 0.87018 45 18 C 1S 1.08578 46 1PX 1.14045 47 1PY 0.99973 48 1PZ 1.03230 49 19 H 1S 0.86220 50 20 H 1S 0.85745 51 21 C 1S 1.08578 52 1PX 1.14045 53 1PY 0.99973 54 1PZ 1.03230 55 22 H 1S 0.85745 56 23 H 1S 0.86220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993094 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871849 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823254 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823253 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876216 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425838 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425839 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080796 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.201372 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.201373 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857866 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.080794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870179 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258255 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862204 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857454 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.258254 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857454 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862204 Mulliken charges: 1 1 C 0.208686 2 C 0.006907 3 C 0.006906 4 H 0.128151 5 H 0.176746 6 H 0.176747 7 H 0.123784 8 O -0.425838 9 O -0.425839 10 C -0.080796 11 H 0.129821 12 C -0.201372 13 H 0.142134 14 C -0.201373 15 H 0.142134 16 C -0.080794 17 H 0.129821 18 C -0.258255 19 H 0.137796 20 H 0.142546 21 C -0.258254 22 H 0.142546 23 H 0.137796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460621 2 C 0.183653 3 C 0.183653 8 O -0.425838 9 O -0.425839 10 C 0.049026 12 C -0.059238 14 C -0.059239 16 C 0.049027 18 C 0.022087 21 C 0.022088 APT charges: 1 1 C 0.403184 2 C 0.173826 3 C 0.173832 4 H 0.102914 5 H 0.142955 6 H 0.142954 7 H 0.065655 8 O -0.611922 9 O -0.611918 10 C -0.040526 11 H 0.120357 12 C -0.239781 13 H 0.168966 14 C -0.239786 15 H 0.168966 16 C -0.040524 17 H 0.120358 18 C -0.258918 19 H 0.131503 20 H 0.127613 21 C -0.258918 22 H 0.127613 23 H 0.131503 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571753 2 C 0.316780 3 C 0.316785 8 O -0.611922 9 O -0.611918 10 C 0.079831 12 C -0.070815 14 C -0.070820 16 C 0.079834 18 C 0.000198 21 C 0.000198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0679 Y= 0.0000 Z= 0.2347 Tot= 0.2443 N-N= 3.833650633657D+02 E-N=-6.904639667873D+02 KE=-3.754907562059D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169897 -1.024693 2 O -1.083891 -1.115494 3 O -1.061952 -0.869015 4 O -0.971861 -0.974434 5 O -0.947496 -0.964105 6 O -0.943818 -0.982712 7 O -0.870944 -0.804202 8 O -0.805742 -0.745587 9 O -0.783582 -0.807156 10 O -0.764682 -0.793702 11 O -0.657742 -0.622428 12 O -0.646370 -0.619384 13 O -0.624523 -0.617282 14 O -0.599626 -0.643697 15 O -0.572008 -0.472067 16 O -0.570925 -0.540384 17 O -0.558002 -0.580341 18 O -0.524324 -0.499592 19 O -0.503387 -0.527381 20 O -0.500864 -0.465160 21 O -0.492315 -0.516471 22 O -0.489802 -0.350447 23 O -0.474261 -0.404818 24 O -0.463245 -0.468010 25 O -0.433057 -0.424586 26 O -0.424104 -0.433301 27 O -0.422743 -0.444425 28 O -0.392719 -0.386260 29 O -0.308197 -0.376310 30 O -0.301897 -0.301093 31 V 0.011602 -0.282774 32 V 0.014579 -0.299755 33 V 0.058980 -0.187662 34 V 0.079002 -0.152301 35 V 0.086245 -0.259063 36 V 0.109594 -0.133740 37 V 0.150529 -0.219136 38 V 0.153201 -0.229132 39 V 0.158996 -0.146476 40 V 0.166129 -0.166938 41 V 0.177834 -0.273431 42 V 0.179295 -0.222141 43 V 0.184520 -0.186227 44 V 0.185229 -0.246042 45 V 0.194131 -0.229544 46 V 0.202625 -0.265678 47 V 0.207601 -0.260454 48 V 0.208744 -0.242834 49 V 0.213923 -0.269469 50 V 0.217960 -0.266528 51 V 0.223407 -0.252214 52 V 0.230723 -0.264172 53 V 0.234484 -0.249921 54 V 0.237109 -0.260399 55 V 0.239252 -0.215195 56 V 0.239902 -0.249481 Total kinetic energy from orbitals=-3.754907562059D+01 Exact polarizability: 101.004 0.000 86.915 -7.303 0.000 62.029 Approx polarizability: 81.516 0.000 83.841 -10.166 0.000 46.268 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.4066 -2.7348 -2.0427 -0.6169 -0.0082 1.0552 Low frequencies --- 3.2502 90.7439 111.8000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9811480 7.8741310 13.0167141 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.4066 90.7439 111.8000 Red. masses -- 6.6450 4.4318 5.2244 Frc consts -- 3.6037 0.0215 0.0385 IR Inten -- 15.8083 0.2242 0.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.18 0.00 0.00 0.02 0.00 2 6 0.26 0.14 0.19 0.05 -0.04 -0.06 -0.05 -0.11 -0.10 3 6 0.26 -0.14 0.19 -0.05 -0.04 0.06 0.05 -0.11 0.10 4 1 0.02 0.00 -0.01 0.00 0.13 0.00 0.00 -0.05 0.00 5 1 -0.30 -0.13 -0.28 0.03 -0.16 -0.18 0.21 -0.12 0.01 6 1 -0.30 0.13 -0.28 -0.03 -0.16 0.18 -0.21 -0.12 -0.01 7 1 0.01 0.00 -0.01 0.00 0.32 0.00 0.00 0.21 0.00 8 8 0.00 0.01 -0.01 -0.01 0.09 0.17 0.03 -0.03 0.18 9 8 0.00 -0.01 -0.01 0.01 0.09 -0.17 -0.03 -0.03 -0.18 10 6 -0.31 0.07 -0.12 0.20 -0.07 -0.01 -0.23 0.09 -0.19 11 1 -0.01 0.02 -0.02 0.29 -0.07 -0.07 -0.23 0.09 -0.21 12 6 0.04 0.11 -0.05 0.08 0.07 -0.02 -0.09 0.06 -0.09 13 1 0.15 -0.05 0.16 0.13 0.17 -0.05 -0.15 0.07 -0.14 14 6 0.04 -0.11 -0.05 -0.08 0.07 0.02 0.09 0.06 0.09 15 1 0.15 0.05 0.16 -0.13 0.17 0.05 0.15 0.07 0.14 16 6 -0.31 -0.07 -0.12 -0.20 -0.07 0.01 0.23 0.09 0.19 17 1 -0.01 -0.02 -0.02 -0.29 -0.07 0.07 0.23 0.09 0.21 18 6 0.01 0.00 0.02 -0.08 -0.15 0.02 0.00 -0.01 0.06 19 1 0.04 0.02 -0.04 -0.07 -0.10 -0.01 -0.15 -0.07 0.23 20 1 0.01 -0.01 0.07 -0.10 -0.26 0.08 -0.06 -0.03 -0.09 21 6 0.01 0.00 0.02 0.08 -0.15 -0.02 0.00 -0.01 -0.06 22 1 0.01 0.01 0.07 0.10 -0.26 -0.08 0.06 -0.03 0.09 23 1 0.04 -0.02 -0.04 0.07 -0.10 0.01 0.15 -0.07 -0.23 4 5 6 A A A Frequencies -- 166.4892 207.8477 214.5058 Red. masses -- 2.4615 4.3841 1.9821 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9390 9.8845 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.20 0.01 0.00 0.01 0.00 -0.01 0.00 2 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 -0.02 0.08 0.01 3 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 0.08 -0.01 4 1 0.09 0.00 0.61 0.09 0.00 -0.25 0.00 -0.06 0.00 5 1 -0.01 0.00 -0.07 -0.09 0.01 -0.05 -0.04 0.11 0.03 6 1 -0.01 0.00 -0.07 -0.09 -0.01 -0.05 0.04 0.11 -0.03 7 1 0.65 0.00 0.15 -0.27 0.00 0.05 0.00 -0.01 0.00 8 8 0.01 0.00 -0.07 0.15 -0.01 0.19 0.06 0.02 0.00 9 8 0.01 0.00 -0.07 0.15 0.01 0.19 -0.06 0.02 0.00 10 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.01 -0.03 0.01 11 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 -0.10 -0.02 0.01 12 6 -0.01 0.00 0.04 0.07 0.00 0.03 -0.03 -0.06 -0.02 13 1 0.02 0.00 0.06 0.17 0.00 0.11 -0.08 -0.07 -0.06 14 6 -0.01 0.00 0.04 0.07 0.00 0.03 0.03 -0.06 0.02 15 1 0.02 0.00 0.06 0.17 0.00 0.11 0.08 -0.07 0.06 16 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 0.01 -0.03 -0.01 17 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 0.10 -0.02 -0.01 18 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 -0.15 -0.01 -0.05 19 1 -0.08 -0.01 0.00 -0.32 0.00 -0.03 -0.41 0.19 0.09 20 1 -0.07 0.02 -0.02 -0.24 0.01 -0.27 -0.30 -0.17 -0.29 21 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 0.15 -0.01 0.05 22 1 -0.07 -0.02 -0.02 -0.24 -0.01 -0.27 0.30 -0.17 0.29 23 1 -0.08 0.01 0.00 -0.32 0.00 -0.03 0.41 0.19 -0.09 7 8 9 A A A Frequencies -- 226.8093 258.4462 357.8207 Red. masses -- 4.7546 4.7864 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4109 0.8418 1.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.10 0.00 -0.09 0.01 0.00 0.02 2 6 -0.07 0.16 0.01 0.05 0.00 -0.12 0.11 0.01 0.13 3 6 0.07 0.16 -0.01 0.05 0.00 -0.12 0.11 -0.01 0.13 4 1 0.00 -0.31 0.00 0.16 0.00 -0.28 -0.01 0.00 0.09 5 1 -0.11 0.22 0.06 0.02 0.00 -0.13 0.13 0.00 0.13 6 1 0.11 0.22 -0.06 0.02 0.00 -0.13 0.13 0.00 0.13 7 1 0.00 0.08 0.00 -0.09 0.00 -0.07 0.08 0.00 0.01 8 8 0.25 0.02 0.13 0.19 -0.01 0.04 -0.02 0.01 -0.03 9 8 -0.25 0.02 -0.13 0.19 0.01 0.04 -0.02 -0.01 -0.03 10 6 -0.01 -0.04 0.02 -0.09 -0.01 0.09 0.11 -0.02 0.05 11 1 -0.04 -0.04 0.00 -0.11 -0.01 0.12 0.26 -0.05 0.14 12 6 0.01 -0.07 0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 13 1 0.04 -0.09 0.07 -0.40 0.01 -0.21 -0.18 0.00 -0.23 14 6 -0.01 -0.07 -0.03 -0.24 0.00 -0.07 -0.06 0.00 -0.13 15 1 -0.04 -0.09 -0.07 -0.40 -0.01 -0.21 -0.18 0.00 -0.23 16 6 0.01 -0.04 -0.02 -0.09 0.01 0.09 0.11 0.02 0.05 17 1 0.04 -0.04 0.00 -0.11 0.01 0.12 0.26 0.05 0.14 18 6 0.12 -0.04 0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 19 1 0.30 -0.18 -0.09 0.06 0.00 0.06 -0.30 0.01 0.15 20 1 0.22 0.09 0.18 0.02 -0.01 0.17 -0.19 0.00 -0.24 21 6 -0.12 -0.04 -0.02 0.01 0.00 0.11 -0.11 0.00 -0.02 22 1 -0.22 0.09 -0.18 0.02 0.01 0.17 -0.19 0.00 -0.24 23 1 -0.30 -0.18 0.09 0.06 0.00 0.06 -0.30 -0.01 0.15 10 11 12 A A A Frequencies -- 452.5265 517.8593 558.1805 Red. masses -- 2.6288 4.4168 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7746 0.6699 0.0531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.10 0.01 -0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 3 6 0.10 0.01 0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 4 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 5 1 -0.04 0.03 -0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 6 1 0.04 0.03 0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 -0.02 0.02 -0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 9 8 0.02 0.02 0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 10 6 -0.08 0.02 -0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 11 1 -0.03 0.01 -0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 12 6 0.14 0.00 0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 13 1 0.42 -0.06 0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 14 6 -0.14 0.00 -0.15 0.16 0.13 -0.04 0.03 0.11 -0.15 15 1 -0.42 -0.06 -0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 16 6 0.08 0.02 0.04 0.04 0.03 -0.13 0.08 0.05 -0.05 17 1 0.03 0.01 0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 18 6 0.00 -0.05 -0.01 0.04 -0.17 -0.17 0.02 -0.09 -0.09 19 1 -0.12 -0.05 0.10 0.10 -0.14 -0.23 -0.10 -0.05 -0.01 20 1 -0.06 -0.08 -0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 21 6 0.00 -0.05 0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.09 22 1 0.06 -0.08 0.13 -0.06 -0.12 0.17 0.04 -0.10 0.24 23 1 0.12 -0.05 -0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 13 14 15 A A A Frequencies -- 571.8385 696.3204 770.5266 Red. masses -- 5.9361 6.8905 5.6683 Frc consts -- 1.1437 1.9684 1.9828 IR Inten -- 1.9414 0.6822 4.7888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 -0.17 0.00 2 6 -0.07 0.00 -0.09 0.14 -0.02 -0.14 0.12 0.25 -0.17 3 6 -0.07 0.00 -0.09 0.14 0.02 -0.14 -0.12 0.25 0.17 4 1 -0.02 0.00 0.01 -0.24 0.00 0.19 0.00 0.13 0.00 5 1 -0.11 0.03 -0.08 -0.17 0.31 0.08 0.14 0.27 -0.15 6 1 -0.11 -0.03 -0.08 -0.17 -0.31 0.08 -0.14 0.27 0.15 7 1 -0.02 0.00 0.01 -0.36 0.00 0.21 0.00 0.09 0.00 8 8 -0.01 0.01 0.01 0.01 0.37 0.00 -0.16 -0.15 0.10 9 8 -0.01 -0.01 0.01 0.01 -0.37 0.00 0.16 -0.15 -0.10 10 6 0.03 0.35 0.03 0.00 -0.02 0.01 0.04 0.07 0.02 11 1 -0.02 0.33 0.04 0.05 -0.03 0.04 -0.31 0.13 -0.18 12 6 0.15 0.02 -0.16 -0.01 0.00 0.01 0.06 -0.04 -0.03 13 1 0.00 -0.19 -0.11 -0.01 0.01 0.00 0.00 -0.03 -0.08 14 6 0.15 -0.02 -0.16 -0.01 0.00 0.01 -0.06 -0.04 0.03 15 1 0.00 0.19 -0.11 -0.01 -0.01 0.00 0.00 -0.03 0.08 16 6 0.03 -0.35 0.03 0.00 0.02 0.01 -0.04 0.07 -0.02 17 1 -0.02 -0.33 0.04 0.05 0.03 0.04 0.31 0.13 0.18 18 6 -0.05 -0.04 0.19 0.02 0.00 0.01 -0.01 -0.02 -0.03 19 1 -0.16 0.12 0.20 -0.03 0.03 0.03 0.09 -0.04 -0.11 20 1 -0.09 0.05 -0.02 -0.02 -0.05 -0.04 0.02 -0.03 0.08 21 6 -0.05 0.04 0.19 0.02 0.00 0.01 0.01 -0.02 0.03 22 1 -0.09 -0.05 -0.02 -0.02 0.05 -0.04 -0.02 -0.03 -0.08 23 1 -0.16 -0.12 0.20 -0.03 -0.03 0.03 -0.09 -0.04 0.11 16 17 18 A A A Frequencies -- 772.0533 792.4521 829.4533 Red. masses -- 1.2638 1.1543 2.3443 Frc consts -- 0.4438 0.4271 0.9503 IR Inten -- 8.7500 63.8818 11.0630 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 0.04 0.00 2 6 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 3 6 0.02 0.02 0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 4 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.05 0.00 5 1 0.22 0.08 0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 6 1 0.22 -0.08 0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 9 8 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 10 6 0.00 0.04 -0.01 0.02 -0.02 0.02 0.03 0.12 0.02 11 1 -0.06 0.05 -0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 12 6 0.01 -0.01 -0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 13 1 -0.07 -0.01 -0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 14 6 0.01 0.01 -0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 15 1 -0.07 0.01 -0.07 0.33 0.05 0.30 0.02 -0.03 0.16 16 6 0.00 -0.04 -0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 17 1 -0.06 -0.05 -0.04 0.39 0.09 0.24 0.30 0.17 0.13 18 6 -0.09 0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 19 1 0.30 -0.25 -0.23 0.11 -0.09 -0.06 0.16 -0.05 -0.24 20 1 0.15 0.24 0.31 0.06 0.09 0.12 0.04 -0.05 0.09 21 6 -0.09 0.00 -0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 22 1 0.15 -0.24 0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 23 1 0.30 0.25 -0.22 0.11 0.09 -0.06 -0.16 -0.05 0.24 19 20 21 A A A Frequencies -- 858.9098 860.6441 933.3082 Red. masses -- 1.3224 1.1745 1.7243 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4858 19.4798 3.0775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.02 -0.01 3 6 0.06 0.01 0.02 0.00 0.02 0.01 0.02 -0.02 0.01 4 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 5 1 0.42 0.27 0.41 0.36 0.16 0.32 -0.05 0.01 0.01 6 1 -0.42 0.27 -0.41 0.36 -0.16 0.32 0.05 0.01 -0.01 7 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 8 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 0.01 -0.07 0.01 -0.03 0.03 -0.01 0.01 -0.08 0.01 11 1 0.20 -0.10 0.09 -0.16 0.04 -0.03 -0.43 0.02 -0.30 12 6 -0.03 0.03 0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 13 1 0.01 0.04 0.05 0.28 -0.06 0.28 -0.31 0.08 -0.18 14 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 -0.01 0.04 -0.12 15 1 -0.01 0.04 -0.05 0.28 0.06 0.28 0.31 0.08 0.18 16 6 -0.01 -0.07 -0.01 -0.03 -0.03 -0.01 -0.01 -0.08 -0.01 17 1 -0.20 -0.10 -0.09 -0.16 -0.04 -0.03 0.43 0.02 0.30 18 6 0.00 0.02 0.01 0.03 -0.01 0.00 -0.06 0.03 0.04 19 1 0.00 0.06 -0.01 -0.08 0.13 0.02 0.07 0.04 -0.07 20 1 0.00 0.04 0.01 -0.05 -0.12 -0.09 0.01 0.06 0.20 21 6 0.00 0.02 -0.01 0.03 0.01 0.00 0.06 0.03 -0.04 22 1 0.00 0.04 -0.01 -0.05 0.12 -0.09 -0.01 0.06 -0.20 23 1 0.00 0.06 0.01 -0.08 -0.13 0.02 -0.07 0.04 0.07 22 23 24 A A A Frequencies -- 945.8598 957.8816 978.2260 Red. masses -- 1.4045 1.4636 2.1226 Frc consts -- 0.7403 0.7912 1.1967 IR Inten -- 0.1631 1.4324 45.9784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 2 6 0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 0.01 0.03 3 6 0.01 0.01 0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 4 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 5 1 -0.13 -0.18 -0.19 0.02 0.03 0.03 -0.43 0.29 0.14 6 1 -0.13 0.18 -0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 8 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 9 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 10 6 0.06 -0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 11 1 -0.41 0.05 -0.32 0.26 -0.02 0.14 0.05 0.00 0.05 12 6 -0.02 -0.01 -0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 13 1 0.25 -0.01 0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 14 6 -0.02 0.01 -0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 15 1 0.25 0.01 0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 16 6 0.06 0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 17 1 -0.41 -0.05 -0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 18 6 -0.03 0.05 0.05 0.06 -0.01 0.02 0.00 0.00 0.01 19 1 0.01 -0.08 0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 20 1 0.02 0.15 0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 21 6 -0.03 -0.05 0.05 -0.06 -0.01 -0.02 0.00 0.00 -0.01 22 1 0.02 -0.15 0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 23 1 0.01 0.08 0.08 0.13 -0.03 -0.18 0.03 -0.02 -0.03 25 26 27 A A A Frequencies -- 986.9218 1001.0044 1008.2507 Red. masses -- 1.4889 2.3660 1.6367 Frc consts -- 0.8545 1.3968 0.9803 IR Inten -- 1.2126 10.6454 2.0296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.14 0.03 0.00 -0.03 0.00 0.01 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.00 3 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 0.00 4 1 -0.32 0.00 0.62 0.02 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.01 0.00 0.09 0.26 0.24 -0.01 0.02 0.02 6 1 -0.01 -0.01 0.00 0.09 -0.26 0.24 0.01 0.02 -0.02 7 1 0.66 0.00 -0.18 0.06 0.00 -0.03 0.00 0.01 0.00 8 8 0.03 0.00 0.04 -0.01 -0.01 0.02 0.00 0.00 0.00 9 8 0.03 0.00 0.04 -0.01 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 -0.07 -0.09 0.06 -0.07 0.01 11 1 0.00 0.00 0.01 0.33 -0.11 -0.25 -0.28 0.02 -0.25 12 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.02 0.02 -0.05 13 1 0.00 0.00 0.00 -0.01 0.13 -0.14 0.15 0.20 -0.07 14 6 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.02 0.02 0.05 15 1 0.00 0.00 0.00 -0.01 -0.13 -0.14 -0.15 0.20 0.07 16 6 0.00 0.00 0.00 -0.02 0.07 -0.09 -0.06 -0.07 -0.01 17 1 0.00 0.00 0.01 0.33 0.11 -0.25 0.28 0.02 0.25 18 6 0.00 0.00 0.00 -0.03 0.16 0.13 0.13 0.01 -0.04 19 1 0.01 -0.01 -0.01 -0.04 0.24 0.05 -0.15 0.12 0.14 20 1 0.00 -0.01 0.00 -0.03 0.13 0.09 0.01 0.13 -0.43 21 6 0.00 0.00 0.00 -0.03 -0.16 0.13 -0.13 0.01 0.04 22 1 0.00 0.01 0.00 -0.03 -0.13 0.09 -0.01 0.13 0.43 23 1 0.01 0.01 -0.01 -0.04 -0.24 0.05 0.15 0.12 -0.14 28 29 30 A A A Frequencies -- 1029.7597 1045.1203 1052.9771 Red. masses -- 1.0700 1.8259 2.1232 Frc consts -- 0.6685 1.1751 1.3870 IR Inten -- 0.3714 41.2161 14.0635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 0.04 0.00 2 6 -0.01 0.00 0.02 0.00 0.03 0.01 0.05 0.02 -0.01 3 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 0.02 0.01 4 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 -0.09 0.00 5 1 -0.07 0.06 0.05 -0.41 0.40 0.22 -0.05 -0.01 -0.06 6 1 0.07 0.06 -0.05 -0.41 -0.40 0.22 0.05 -0.01 0.06 7 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 0.05 0.00 8 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 0.02 -0.02 -0.02 9 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 -0.02 -0.02 0.02 10 6 0.00 0.01 0.01 0.02 0.00 0.03 -0.08 -0.08 -0.11 11 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 0.23 -0.12 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 13 1 0.00 -0.02 0.01 0.02 -0.02 0.03 0.08 0.30 -0.21 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 15 1 0.00 -0.02 -0.01 0.02 0.02 0.03 -0.08 0.30 0.21 16 6 0.00 0.01 -0.01 0.02 0.00 0.03 0.08 -0.08 0.11 17 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 -0.23 -0.12 -0.05 18 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 0.01 -0.13 19 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 0.18 0.13 -0.32 20 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 0.08 0.26 -0.04 21 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 0.01 0.13 22 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 -0.08 0.26 0.04 23 1 0.01 0.00 -0.02 -0.01 0.14 0.06 -0.18 0.13 0.32 31 32 33 A A A Frequencies -- 1068.6766 1086.3495 1108.8377 Red. masses -- 4.2523 3.3630 1.4943 Frc consts -- 2.8613 2.3384 1.0825 IR Inten -- 1.8297 30.9540 2.3787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 0.00 2 6 0.16 -0.03 -0.21 -0.15 -0.04 0.15 -0.03 0.00 0.01 3 6 -0.16 -0.03 0.21 -0.15 0.04 0.15 -0.03 0.00 0.01 4 1 0.00 -0.36 0.00 0.12 0.00 -0.16 0.01 0.00 -0.02 5 1 0.48 0.09 0.10 0.02 -0.38 -0.12 0.06 -0.04 0.01 6 1 -0.48 0.09 -0.10 0.02 0.38 -0.12 0.06 0.04 0.01 7 1 0.00 -0.22 0.00 0.21 0.00 -0.10 0.03 0.00 -0.01 8 8 0.14 -0.05 -0.12 0.07 0.17 -0.04 0.02 0.02 -0.01 9 8 -0.14 -0.05 0.12 0.07 -0.17 -0.04 0.02 -0.02 -0.01 10 6 0.02 0.03 0.02 0.00 0.03 -0.03 -0.01 0.07 0.02 11 1 -0.04 0.04 -0.04 0.16 0.00 -0.02 0.22 0.05 -0.27 12 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.06 0.06 0.04 13 1 -0.03 -0.08 0.03 -0.01 0.01 0.00 -0.04 0.01 0.09 14 6 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.06 -0.06 0.04 15 1 0.03 -0.08 -0.03 -0.01 -0.01 0.00 -0.04 -0.01 0.09 16 6 -0.02 0.03 -0.02 0.00 -0.03 -0.03 -0.01 -0.07 0.02 17 1 0.04 0.04 0.04 0.16 0.00 -0.02 0.22 -0.05 -0.27 18 6 0.02 0.00 0.03 -0.01 0.01 0.01 0.05 0.05 -0.04 19 1 -0.04 -0.03 0.08 0.02 0.31 -0.18 -0.03 -0.28 0.19 20 1 -0.02 -0.06 -0.01 -0.04 -0.16 0.11 0.07 0.35 -0.31 21 6 -0.02 0.00 -0.03 -0.01 -0.01 0.01 0.05 -0.05 -0.04 22 1 0.02 -0.06 0.01 -0.04 0.16 0.11 0.07 -0.35 -0.31 23 1 0.04 -0.03 -0.08 0.02 -0.31 -0.18 -0.03 0.28 0.19 34 35 36 A A A Frequencies -- 1142.5792 1143.5658 1168.6138 Red. masses -- 1.1135 1.4774 2.0579 Frc consts -- 0.8564 1.1384 1.6558 IR Inten -- 1.0342 15.3066 118.6670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 2 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 3 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 4 1 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 5 1 0.00 -0.02 -0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 6 1 0.00 -0.02 0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 7 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 8 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 10 6 -0.01 0.00 -0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 11 1 0.05 0.00 -0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 13 1 -0.01 -0.02 0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 14 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 15 1 0.01 -0.02 -0.01 -0.06 0.11 0.12 -0.13 0.30 0.08 16 6 0.01 0.00 0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 17 1 -0.05 0.00 0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 18 6 0.07 0.00 0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 19 1 0.01 0.50 -0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 20 1 -0.07 -0.41 0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 21 6 -0.07 0.00 -0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 22 1 0.07 -0.41 -0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 23 1 -0.01 0.50 0.19 0.11 -0.33 -0.29 -0.01 0.04 0.03 37 38 39 A A A Frequencies -- 1173.5837 1189.6913 1192.1821 Red. masses -- 1.3212 1.0305 1.3216 Frc consts -- 1.0722 0.8593 1.1068 IR Inten -- 54.9558 0.2396 0.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 0.06 0.04 3 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.05 0.06 -0.04 4 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.38 0.00 5 1 0.10 -0.10 -0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 6 1 0.10 0.10 -0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 7 1 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.38 0.00 8 8 -0.04 0.01 0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 9 8 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 10 6 0.02 0.03 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.04 -0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 12 6 -0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.25 0.60 -0.17 0.13 0.31 -0.11 0.00 0.00 0.00 14 6 -0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.25 -0.60 -0.17 -0.13 0.31 0.11 0.00 0.00 0.00 16 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.04 -0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 18 6 -0.01 -0.05 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 20 1 0.00 0.01 -0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 21 6 -0.01 0.05 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.00 -0.01 -0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 23 1 0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1201.3532 1271.8251 1282.0638 Red. masses -- 1.0819 1.1163 1.3961 Frc consts -- 0.9200 1.0638 1.3520 IR Inten -- 8.0422 15.4829 2.9298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 4 1 0.00 0.00 0.01 0.00 0.06 0.00 -0.10 0.00 0.38 5 1 0.06 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 0.06 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 -0.01 0.00 0.00 0.00 0.06 0.00 -0.39 0.00 0.03 8 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 11 1 0.14 0.00 -0.28 0.02 0.00 -0.04 -0.08 0.01 0.20 12 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.02 0.05 -0.03 0.00 0.00 0.00 0.06 0.11 -0.04 14 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 15 1 0.02 -0.05 -0.03 0.00 0.00 0.00 0.06 -0.11 -0.04 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 17 1 0.14 0.00 -0.28 -0.02 0.00 0.04 -0.08 -0.01 0.20 18 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 0.12 -0.01 19 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 0.23 -0.24 -0.08 20 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 -0.19 -0.29 -0.17 21 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 -0.12 -0.01 22 1 -0.04 0.37 0.29 0.24 -0.19 0.41 -0.19 0.29 -0.17 23 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 0.23 0.24 -0.08 43 44 45 A A A Frequencies -- 1284.7714 1287.6823 1301.6402 Red. masses -- 1.5381 1.1843 1.5576 Frc consts -- 1.4958 1.1570 1.5549 IR Inten -- 5.0987 36.5283 5.4411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 0.03 0.00 -0.03 0.00 -0.14 0.00 2 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 3 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 4 1 0.15 0.00 -0.56 -0.10 0.00 0.35 0.00 0.64 0.00 5 1 0.03 -0.01 -0.02 -0.02 0.01 0.01 -0.11 0.15 0.09 6 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.11 0.15 -0.09 7 1 0.58 0.00 -0.04 -0.36 0.00 0.02 0.00 0.61 0.00 8 8 -0.01 0.01 0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 9 8 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 10 6 -0.01 0.03 0.04 0.00 0.02 0.02 -0.01 0.01 0.02 11 1 -0.11 0.02 0.23 -0.05 0.01 0.12 0.05 0.01 -0.09 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 13 1 0.07 0.14 -0.05 0.03 0.06 -0.02 0.06 0.13 -0.05 14 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 15 1 0.07 -0.14 -0.05 0.03 -0.06 -0.02 -0.06 0.13 0.05 16 6 -0.01 -0.03 0.04 0.00 -0.02 0.02 0.01 0.01 -0.02 17 1 -0.11 -0.02 0.23 -0.05 -0.01 0.12 -0.05 0.01 0.09 18 6 0.01 0.12 -0.06 0.02 0.04 -0.07 0.00 0.01 0.00 19 1 -0.07 -0.03 0.08 -0.30 0.18 0.18 -0.05 -0.02 0.05 20 1 0.00 -0.09 0.16 0.19 0.18 0.34 0.02 -0.02 0.09 21 6 0.01 -0.12 -0.06 0.02 -0.04 -0.07 0.00 0.01 0.00 22 1 0.00 0.09 0.16 0.19 -0.18 0.34 -0.02 -0.02 -0.09 23 1 -0.07 0.03 0.08 -0.30 -0.18 0.18 0.05 -0.02 -0.05 46 47 48 A A A Frequencies -- 1305.0277 1346.7336 1384.7765 Red. masses -- 1.3364 1.8657 4.6628 Frc consts -- 1.3410 1.9936 5.2682 IR Inten -- 0.2861 20.1907 28.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 2 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 3 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 4 1 0.00 -0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 5 1 0.04 -0.04 -0.02 0.01 0.00 0.01 0.38 0.11 -0.02 6 1 -0.04 -0.04 0.02 -0.01 0.00 -0.01 0.38 -0.11 -0.02 7 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 8 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.01 9 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 10 6 -0.04 0.02 0.07 -0.03 0.05 0.07 -0.01 -0.08 0.15 11 1 0.21 0.01 -0.33 0.02 0.03 0.01 -0.19 -0.02 -0.08 12 6 -0.03 -0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 -0.06 13 1 0.20 0.41 -0.15 0.10 0.20 -0.07 -0.02 0.06 -0.07 14 6 0.03 -0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 -0.06 15 1 -0.20 0.41 0.15 -0.10 0.20 0.07 -0.02 -0.06 -0.07 16 6 0.04 0.02 -0.07 0.03 0.05 -0.07 -0.01 0.08 0.15 17 1 -0.21 0.01 0.33 -0.02 0.03 -0.01 -0.19 0.02 -0.08 18 6 -0.01 0.04 0.00 -0.04 -0.11 0.13 -0.01 -0.03 -0.03 19 1 -0.03 -0.16 0.10 0.01 0.39 -0.19 0.09 0.22 -0.21 20 1 -0.03 -0.16 0.13 0.09 0.42 -0.17 0.01 0.13 -0.12 21 6 0.01 0.04 0.00 0.04 -0.11 -0.13 -0.01 0.03 -0.03 22 1 0.03 -0.16 -0.13 -0.09 0.42 0.17 0.01 -0.13 -0.12 23 1 0.03 -0.16 -0.10 -0.01 0.39 0.19 0.09 -0.22 -0.21 49 50 51 A A A Frequencies -- 1443.8236 1549.3764 1598.3252 Red. masses -- 3.5459 8.6812 7.9383 Frc consts -- 4.3552 12.2784 11.9484 IR Inten -- 2.2812 20.7812 6.8983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.01 0.37 0.02 -0.01 -0.01 -0.01 3 6 0.00 -0.03 0.00 0.01 -0.37 0.02 0.01 -0.01 0.01 4 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 5 1 0.04 0.00 -0.01 0.16 0.09 -0.22 0.00 0.01 0.02 6 1 0.04 0.00 -0.01 0.16 -0.09 -0.22 0.00 0.01 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 10 6 0.14 0.01 -0.18 0.12 0.13 -0.16 0.24 0.15 -0.28 11 1 -0.27 0.06 0.35 0.07 0.09 -0.09 -0.03 0.15 0.10 12 6 -0.07 0.23 0.07 -0.14 -0.35 0.11 -0.26 -0.19 0.23 13 1 -0.23 -0.19 0.20 0.02 -0.04 0.06 0.06 0.32 0.00 14 6 -0.07 -0.23 0.07 -0.14 0.35 0.11 0.26 -0.19 -0.23 15 1 -0.23 0.19 0.20 0.02 0.04 0.06 -0.06 0.32 0.00 16 6 0.14 -0.01 -0.18 0.12 -0.13 -0.16 -0.24 0.15 0.28 17 1 -0.27 -0.06 0.35 0.07 -0.09 -0.09 0.03 0.15 -0.10 18 6 -0.02 0.01 0.04 0.00 0.02 0.02 0.02 -0.01 -0.05 19 1 -0.03 -0.08 0.07 -0.04 -0.10 0.09 0.04 0.05 -0.05 20 1 -0.01 -0.13 0.15 0.01 -0.10 0.11 -0.02 0.10 -0.16 21 6 -0.02 -0.01 0.04 0.00 -0.02 0.02 -0.02 -0.01 0.05 22 1 -0.01 0.13 0.15 0.01 0.10 0.11 0.02 0.10 0.16 23 1 -0.03 0.08 0.07 -0.04 0.10 0.09 -0.04 0.05 0.05 52 53 54 A A A Frequencies -- 2651.0623 2657.0471 2673.2249 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1841 25.9078 76.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 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 1 0.00 0.00 0.00 0.64 0.00 0.17 -0.05 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 19 1 0.31 0.17 0.36 -0.01 0.00 -0.01 -0.30 -0.18 -0.36 20 1 0.43 -0.18 -0.16 -0.02 0.01 0.01 -0.43 0.18 0.16 21 6 0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.02 22 1 -0.43 -0.18 0.16 -0.02 -0.01 0.01 -0.43 -0.18 0.16 23 1 -0.31 0.17 -0.36 -0.01 0.00 -0.01 -0.30 0.18 -0.36 55 56 57 A A A Frequencies -- 2697.1543 2732.6518 2733.9117 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3676 9.0424 43.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 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 1 0.70 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 11 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 18 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 19 1 -0.02 -0.01 -0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 20 1 -0.01 0.00 0.00 -0.45 0.17 0.13 0.45 -0.17 -0.13 21 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 22 1 -0.01 0.00 0.00 0.45 0.17 -0.13 0.45 0.17 -0.13 23 1 -0.02 0.01 -0.02 -0.32 0.16 -0.33 -0.32 0.15 -0.33 58 59 60 A A A Frequencies -- 2737.3237 2741.4495 2747.5150 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1957 38.6712 176.3390 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 0.01 -0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 3 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.16 0.17 0.05 0.12 -0.13 -0.17 -0.44 0.46 6 1 0.06 -0.16 -0.17 0.05 -0.12 -0.13 0.17 -0.44 -0.46 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 11 1 0.10 0.62 0.05 0.10 0.65 0.06 -0.04 -0.23 -0.02 12 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.08 -0.07 -0.09 0.07 -0.07 -0.08 -0.04 0.03 0.04 14 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.08 -0.07 0.09 0.07 0.07 -0.08 0.04 0.03 -0.04 16 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.02 0.00 17 1 -0.10 0.62 -0.05 0.10 -0.65 0.06 0.04 -0.23 0.02 18 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.06 0.03 0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 20 1 -0.09 0.03 0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.09 0.03 -0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 23 1 -0.06 0.03 -0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 2752.6215 2759.1068 2770.1338 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5690 75.1701 144.5039 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 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.17 -0.44 0.47 0.00 0.01 -0.01 -0.04 -0.09 0.10 6 1 -0.17 0.44 0.47 0.00 0.01 0.01 -0.04 0.09 0.10 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.02 0.15 0.01 0.03 0.15 0.01 0.03 0.16 0.01 12 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 13 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 -0.37 0.34 0.44 14 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 15 1 0.10 0.09 -0.12 0.38 0.34 -0.46 -0.37 -0.34 0.44 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 0.03 -0.16 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 20 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 23 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.848491643.950351763.84260 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 0.00000 Z 0.01798 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90003 1.09781 1.02319 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.7 (Joules/Mol) 112.13449 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.86 239.54 299.05 308.63 (Kelvin) 326.33 371.85 514.82 651.08 745.08 803.10 822.75 1001.85 1108.61 1110.81 1140.16 1193.40 1235.78 1238.27 1342.82 1360.88 1378.18 1407.45 1419.96 1440.22 1450.65 1481.59 1503.69 1515.00 1537.59 1563.01 1595.37 1643.91 1645.33 1681.37 1688.52 1711.70 1715.28 1728.48 1829.87 1844.60 1848.50 1852.69 1872.77 1877.64 1937.65 1992.38 2077.34 2229.20 2299.63 3814.28 3822.89 3846.17 3880.60 3931.67 3933.48 3938.39 3944.33 3953.06 3960.40 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.237 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407382D-66 -66.389998 -152.868620 Total V=0 0.638346D+16 15.805056 36.392486 Vib (Bot) 0.930196D-80 -80.031425 -184.279167 Vib (Bot) 1 0.226548D+01 0.355160 0.817786 Vib (Bot) 2 0.183124D+01 0.262746 0.604994 Vib (Bot) 3 0.121182D+01 0.083438 0.192122 Vib (Bot) 4 0.956406D+00 -0.019358 -0.044572 Vib (Bot) 5 0.924238D+00 -0.034216 -0.078786 Vib (Bot) 6 0.869593D+00 -0.060684 -0.139731 Vib (Bot) 7 0.752109D+00 -0.123719 -0.284874 Vib (Bot) 8 0.512983D+00 -0.289897 -0.667512 Vib (Bot) 9 0.378177D+00 -0.422305 -0.972392 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163772 Vib (Bot) 11 0.278938D+00 -0.554492 -1.276766 Vib (Bot) 12 0.268652D+00 -0.570809 -1.314337 Vib (V=0) 0.145757D+03 2.163629 4.981940 Vib (V=0) 1 0.282000D+01 0.450249 1.036737 Vib (V=0) 2 0.239827D+01 0.379899 0.874750 Vib (V=0) 3 0.181092D+01 0.257899 0.593833 Vib (V=0) 4 0.157922D+01 0.198442 0.456930 Vib (V=0) 5 0.155082D+01 0.190560 0.438781 Vib (V=0) 6 0.150309D+01 0.176985 0.407524 Vib (V=0) 7 0.140314D+01 0.147102 0.338715 Vib (V=0) 8 0.121635D+01 0.085057 0.195851 Vib (V=0) 9 0.112691D+01 0.051890 0.119481 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594084D+06 5.773848 13.294776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000120 0.000000029 0.000000105 2 6 0.000000392 0.000001379 0.000000390 3 6 0.000000675 -0.000001222 0.000000402 4 1 -0.000000019 0.000000004 0.000000008 5 1 -0.000000037 0.000000064 -0.000000193 6 1 0.000000051 -0.000000105 -0.000000241 7 1 -0.000000007 0.000000012 0.000000006 8 8 -0.000000219 -0.000000114 0.000000034 9 8 -0.000000070 0.000000036 -0.000000035 10 6 -0.000001144 -0.000000063 -0.000000223 11 1 0.000000218 -0.000000184 0.000000127 12 6 0.000000463 0.000000921 -0.000000453 13 1 0.000000044 0.000000011 0.000000051 14 6 0.000000356 -0.000000806 -0.000000356 15 1 0.000000032 -0.000000011 0.000000049 16 6 -0.000000741 -0.000000004 -0.000000139 17 1 0.000000080 0.000000083 0.000000019 18 6 0.000000009 0.000000017 0.000000187 19 1 -0.000000009 -0.000000005 0.000000027 20 1 0.000000007 0.000000015 0.000000009 21 6 0.000000016 -0.000000045 0.000000223 22 1 0.000000035 -0.000000025 -0.000000023 23 1 -0.000000013 0.000000013 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001379 RMS 0.000000358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001003 RMS 0.000000136 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 --- -0.09983 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05331 0.05374 Eigenvalues --- 0.06061 0.06232 0.06422 0.07569 0.09322 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15255 Eigenvalues --- 0.18455 0.20154 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26028 0.26082 0.26379 Eigenvalues --- 0.26565 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30181 0.32430 0.32622 0.34101 0.40547 Eigenvalues --- 0.48185 0.48691 0.58002 Eigenvectors required to have negative eigenvalues: R8 R11 R5 R18 R20 1 0.57748 0.57747 -0.16467 0.16173 -0.14556 R15 D14 D16 D23 D35 1 -0.14556 -0.14386 0.14386 0.11831 -0.11831 Angle between quadratic step and forces= 90.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R2 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R3 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R4 2.74458 0.00000 0.00000 0.00000 0.00000 2.74458 R5 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R6 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R7 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R8 4.05248 0.00000 0.00000 0.00002 0.00002 4.05249 R9 2.02848 0.00000 0.00000 0.00000 0.00000 2.02848 R10 2.66901 0.00000 0.00000 0.00000 0.00000 2.66901 R11 4.05249 0.00000 0.00000 0.00000 0.00000 4.05249 R12 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R13 4.29193 0.00000 0.00000 0.00000 0.00000 4.29193 R14 2.05900 0.00000 0.00000 0.00000 0.00000 2.05901 R15 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R16 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R17 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R18 2.65758 0.00000 0.00000 0.00000 0.00000 2.65757 R19 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R20 2.62797 0.00000 0.00000 0.00000 0.00000 2.62797 R21 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R22 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R25 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R26 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R27 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A1 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A2 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A3 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A4 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A5 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A6 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A7 2.30117 0.00000 0.00000 0.00000 0.00000 2.30118 A8 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A9 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A10 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A11 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A12 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A13 2.30118 0.00000 0.00000 0.00000 0.00000 2.30118 A14 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A15 1.88089 0.00000 0.00000 0.00000 0.00000 1.88089 A16 1.94096 0.00000 0.00000 0.00000 0.00000 1.94096 A17 1.53290 0.00000 0.00000 0.00000 0.00000 1.53290 A18 1.79125 0.00000 0.00000 0.00000 0.00000 1.79125 A19 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A20 1.81213 0.00000 0.00000 0.00000 0.00000 1.81213 A21 1.07246 0.00000 0.00000 0.00000 0.00000 1.07246 A22 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A23 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A24 1.71090 0.00000 0.00000 0.00000 0.00000 1.71090 A25 1.66902 0.00000 0.00000 0.00000 0.00000 1.66902 A26 1.69711 0.00000 0.00000 0.00000 0.00000 1.69711 A27 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A28 2.00368 0.00000 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0.00000 1.98680 D12 -0.05722 0.00000 0.00000 0.00000 0.00000 -0.05722 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.54317 0.00000 0.00000 -0.00001 -0.00001 -2.54318 D15 1.80655 0.00000 0.00000 -0.00001 -0.00001 1.80654 D16 2.54318 0.00000 0.00000 0.00000 0.00000 2.54318 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.93347 0.00000 0.00000 0.00000 0.00000 -1.93347 D19 -1.80654 0.00000 0.00000 0.00000 0.00000 -1.80654 D20 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.03617 0.00000 0.00000 0.00000 0.00000 0.03617 D23 2.71085 0.00000 0.00000 0.00001 0.00001 2.71085 D24 -1.95621 0.00000 0.00000 0.00000 0.00000 -1.95621 D25 1.01688 0.00000 0.00000 0.00000 0.00000 1.01688 D26 -3.13482 0.00000 0.00000 0.00000 0.00000 -3.13482 D27 -1.10290 0.00000 0.00000 0.00000 0.00000 -1.10290 D28 -1.31391 0.00000 0.00000 0.00000 0.00000 -1.31391 D29 0.81757 0.00000 0.00000 0.00000 0.00000 0.81757 D30 2.84949 0.00000 0.00000 0.00000 0.00000 2.84949 D31 3.02752 0.00000 0.00000 0.00000 0.00000 3.02752 D32 -1.12418 0.00000 0.00000 0.00000 0.00000 -1.12418 D33 0.90774 0.00000 0.00000 0.00000 0.00000 0.90774 D34 -0.03617 0.00000 0.00000 0.00000 0.00000 -0.03617 D35 -2.71085 0.00000 0.00000 0.00000 0.00000 -2.71085 D36 1.95621 0.00000 0.00000 0.00000 0.00000 1.95621 D37 3.13482 0.00000 0.00000 0.00000 0.00000 3.13482 D38 -1.01688 0.00000 0.00000 0.00000 0.00000 -1.01688 D39 1.10290 0.00000 0.00000 0.00000 0.00000 1.10290 D40 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D41 1.31391 0.00000 0.00000 0.00000 0.00000 1.31391 D42 -2.84949 0.00000 0.00000 0.00000 0.00000 -2.84949 D43 1.12418 0.00000 0.00000 0.00000 0.00000 1.12418 D44 -3.02752 0.00000 0.00000 0.00000 0.00000 -3.02752 D45 -0.90774 0.00000 0.00000 0.00000 0.00000 -0.90774 D46 -1.20927 0.00000 0.00000 0.00000 0.00000 -1.20927 D47 0.50833 0.00000 0.00000 0.00000 0.00000 0.50833 D48 1.20927 0.00000 0.00000 0.00000 0.00000 1.20927 D49 -0.50833 0.00000 0.00000 0.00000 0.00000 -0.50833 D50 -1.80818 0.00000 0.00000 0.00000 0.00000 -1.80818 D51 1.15997 0.00000 0.00000 0.00000 0.00000 1.15998 D52 -0.01389 0.00000 0.00000 0.00001 0.00001 -0.01389 D53 2.95427 0.00000 0.00000 0.00001 0.00001 2.95427 D54 2.69900 0.00000 0.00000 0.00000 0.00000 2.69900 D55 -0.61602 0.00000 0.00000 0.00000 0.00000 -0.61602 D56 -1.17332 0.00000 0.00000 0.00000 0.00000 -1.17332 D57 0.98945 0.00000 0.00000 0.00000 0.00000 0.98945 D58 2.99466 0.00000 0.00000 0.00000 0.00000 2.99466 D59 -2.95953 0.00000 0.00000 -0.00001 -0.00001 -2.95954 D60 -0.79676 0.00000 0.00000 0.00000 0.00000 -0.79676 D61 1.20845 0.00000 0.00000 -0.00001 -0.00001 1.20844 D62 0.58683 0.00000 0.00000 0.00000 0.00000 0.58683 D63 2.74961 0.00000 0.00000 0.00000 0.00000 2.74961 D64 -1.52838 0.00000 0.00000 0.00000 0.00000 -1.52837 D65 -2.96997 0.00000 0.00000 0.00000 0.00000 -2.96997 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.96997 0.00000 0.00000 0.00000 0.00000 2.96997 D69 -1.15998 0.00000 0.00000 0.00000 0.00000 -1.15998 D70 -2.95427 0.00000 0.00000 0.00000 0.00000 -2.95427 D71 0.61603 0.00000 0.00000 -0.00001 -0.00001 0.61602 D72 1.80818 0.00000 0.00000 0.00000 0.00000 1.80818 D73 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D74 -2.69900 0.00000 0.00000 0.00000 0.00000 -2.69900 D75 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D76 -0.98946 0.00000 0.00000 0.00000 0.00000 -0.98945 D77 1.17332 0.00000 0.00000 0.00000 0.00000 1.17332 D78 1.52837 0.00000 0.00000 0.00001 0.00001 1.52837 D79 -2.74961 0.00000 0.00000 0.00001 0.00001 -2.74961 D80 -0.58684 0.00000 0.00000 0.00001 0.00001 -0.58683 D81 -1.20844 0.00000 0.00000 0.00000 0.00000 -1.20844 D82 0.79676 0.00000 0.00000 0.00000 0.00000 0.79676 D83 2.95954 0.00000 0.00000 0.00000 0.00000 2.95954 D84 1.72178 0.00000 0.00000 0.00000 0.00000 1.72178 D85 -2.53228 0.00000 0.00000 0.00000 0.00000 -2.53227 D86 -0.46336 0.00000 0.00000 0.00000 0.00000 -0.46336 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -2.15617 0.00000 0.00000 0.00000 0.00000 -2.15617 D89 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 D90 -2.09891 0.00000 0.00000 0.00000 0.00000 -2.09891 D91 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 2.15617 0.00000 0.00000 0.00000 0.00000 2.15617 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -2.02810 0.00000 0.00000 0.00000 0.00000 -2.02810 D96 -1.72178 0.00000 0.00000 0.00000 0.00000 -1.72178 D97 0.46336 0.00000 0.00000 0.00000 0.00000 0.46336 D98 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy= 4.002648D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4124 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1445 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0734 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4124 -DE/DX = 0.0 ! ! R11 R(3,10) 2.1445 -DE/DX = 0.0 ! ! R12 R(7,20) 2.2712 -DE/DX = 0.0 ! ! R13 R(7,22) 2.2712 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3907 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5074 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0853 -DE/DX = 0.0 ! ! R18 R(12,14) 1.4063 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0853 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3907 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0896 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5074 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1101 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1086 -DE/DX = 0.0 ! ! R25 R(18,21) 1.541 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1086 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1101 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.8997 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.2059 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.2059 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.7401 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.7402 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6728 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.8475 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2048 -DE/DX = 0.0 ! ! A9 A(3,2,16) 107.7673 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.2086 -DE/DX = 0.0 ! ! A11 A(5,2,16) 87.8287 -DE/DX = 0.0 ! ! A12 A(9,2,16) 102.6312 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.8477 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2049 -DE/DX = 0.0 ! ! A15 A(2,3,10) 107.7671 -DE/DX = 0.0 ! ! A16 A(6,3,8) 111.2087 -DE/DX = 0.0 ! ! A17 A(6,3,10) 87.8284 -DE/DX = 0.0 ! ! A18 A(8,3,10) 102.6312 -DE/DX = 0.0 ! ! A19 A(1,7,20) 103.8272 -DE/DX = 0.0 ! ! A20 A(1,7,22) 103.8273 -DE/DX = 0.0 ! ! A21 A(20,7,22) 61.4473 -DE/DX = 0.0 ! ! A22 A(1,8,3) 107.4022 -DE/DX = 0.0 ! ! A23 A(1,9,2) 107.4022 -DE/DX = 0.0 ! ! A24 A(3,10,11) 98.0272 -DE/DX = 0.0 ! ! A25 A(3,10,12) 95.6276 -DE/DX = 0.0 ! ! A26 A(3,10,21) 97.2371 -DE/DX = 0.0 ! ! A27 A(11,10,12) 120.6856 -DE/DX = 0.0 ! ! A28 A(11,10,21) 114.8025 -DE/DX = 0.0 ! ! A29 A(12,10,21) 120.1865 -DE/DX = 0.0 ! ! A30 A(10,12,13) 121.1543 -DE/DX = 0.0 ! ! A31 A(10,12,14) 117.943 -DE/DX = 0.0 ! ! A32 A(13,12,14) 120.1483 -DE/DX = 0.0 ! ! A33 A(12,14,15) 120.1484 -DE/DX = 0.0 ! ! A34 A(12,14,16) 117.9429 -DE/DX = 0.0 ! ! A35 A(15,14,16) 121.1543 -DE/DX = 0.0 ! ! A36 A(2,16,14) 95.6278 -DE/DX = 0.0 ! ! A37 A(2,16,17) 98.0274 -DE/DX = 0.0 ! ! A38 A(2,16,18) 97.2373 -DE/DX = 0.0 ! ! A39 A(14,16,17) 120.6856 -DE/DX = 0.0 ! ! A40 A(14,16,18) 120.1864 -DE/DX = 0.0 ! ! A41 A(17,16,18) 114.8025 -DE/DX = 0.0 ! ! A42 A(16,18,19) 107.9311 -DE/DX = 0.0 ! ! A43 A(16,18,20) 109.9046 -DE/DX = 0.0 ! ! A44 A(16,18,21) 112.8075 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.765 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.5656 -DE/DX = 0.0 ! ! A47 A(20,18,21) 110.5898 -DE/DX = 0.0 ! ! A48 A(7,20,18) 122.9909 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.8075 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.9046 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.9311 -DE/DX = 0.0 ! ! A52 A(18,21,22) 110.5898 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.5657 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.7649 -DE/DX = 0.0 ! ! A55 A(7,22,21) 122.991 -DE/DX = 0.0 ! ! D1 D(4,1,7,20) -148.2546 -DE/DX = 0.0 ! ! D2 D(4,1,7,22) 148.2547 -DE/DX = 0.0 ! ! D3 D(8,1,7,20) 89.6389 -DE/DX = 0.0 ! ! D4 D(8,1,7,22) 26.1482 -DE/DX = 0.0 ! ! D5 D(9,1,7,20) -26.1481 -DE/DX = 0.0 ! ! D6 D(9,1,7,22) -89.6388 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 119.4994 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -113.8353 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 3.2785 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -119.4995 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 113.8352 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -3.2785 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0006 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -145.7128 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) 103.5075 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 145.7133 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -110.7797 -DE/DX = 0.0 ! ! D19 D(16,2,3,6) -103.507 -DE/DX = 0.0 ! ! D20 D(16,2,3,8) 110.7797 -DE/DX = 0.0 ! ! D21 D(16,2,3,10) 0.0 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 2.0724 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 155.3201 -DE/DX = 0.0 ! ! D24 D(16,2,9,1) -112.0828 -DE/DX = 0.0 ! ! D25 D(3,2,16,14) 58.2631 -DE/DX = 0.0 ! ! D26 D(3,2,16,17) -179.6118 -DE/DX = 0.0 ! ! D27 D(3,2,16,18) -63.1914 -DE/DX = 0.0 ! ! D28 D(5,2,16,14) -75.2815 -DE/DX = 0.0 ! ! D29 D(5,2,16,17) 46.8435 -DE/DX = 0.0 ! ! D30 D(5,2,16,18) 163.2639 -DE/DX = 0.0 ! ! D31 D(9,2,16,14) 173.4642 -DE/DX = 0.0 ! ! D32 D(9,2,16,17) -64.4107 -DE/DX = 0.0 ! ! D33 D(9,2,16,18) 52.0097 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -2.0722 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -155.3205 -DE/DX = 0.0 ! ! D36 D(10,3,8,1) 112.0827 -DE/DX = 0.0 ! ! D37 D(2,3,10,11) 179.6118 -DE/DX = 0.0 ! ! D38 D(2,3,10,12) -58.2631 -DE/DX = 0.0 ! ! D39 D(2,3,10,21) 63.1914 -DE/DX = 0.0 ! ! D40 D(6,3,10,11) -46.8436 -DE/DX = 0.0 ! ! D41 D(6,3,10,12) 75.2815 -DE/DX = 0.0 ! ! D42 D(6,3,10,21) -163.264 -DE/DX = 0.0 ! ! D43 D(8,3,10,11) 64.4107 -DE/DX = 0.0 ! ! D44 D(8,3,10,12) -173.4642 -DE/DX = 0.0 ! ! D45 D(8,3,10,21) -52.0097 -DE/DX = 0.0 ! ! D46 D(1,7,20,18) -69.2861 -DE/DX = 0.0 ! ! D47 D(22,7,20,18) 29.1252 -DE/DX = 0.0 ! ! D48 D(1,7,22,21) 69.2861 -DE/DX = 0.0 ! ! D49 D(20,7,22,21) -29.1251 -DE/DX = 0.0 ! ! D50 D(3,10,12,13) -103.6014 -DE/DX = 0.0 ! ! D51 D(3,10,12,14) 66.4616 -DE/DX = 0.0 ! ! D52 D(11,10,12,13) -0.796 -DE/DX = 0.0 ! ! D53 D(11,10,12,14) 169.267 -DE/DX = 0.0 ! ! D54 D(21,10,12,13) 154.6415 -DE/DX = 0.0 ! ! D55 D(21,10,12,14) -35.2955 -DE/DX = 0.0 ! ! D56 D(3,10,21,18) -67.2263 -DE/DX = 0.0 ! ! D57 D(3,10,21,22) 56.6916 -DE/DX = 0.0 ! ! D58 D(3,10,21,23) 171.5813 -DE/DX = 0.0 ! ! D59 D(11,10,21,18) -169.5687 -DE/DX = 0.0 ! ! D60 D(11,10,21,22) -45.6507 -DE/DX = 0.0 ! ! D61 D(11,10,21,23) 69.239 -DE/DX = 0.0 ! ! D62 D(12,10,21,18) 33.6229 -DE/DX = 0.0 ! ! D63 D(12,10,21,22) 157.5409 -DE/DX = 0.0 ! ! D64 D(12,10,21,23) -87.5694 -DE/DX = 0.0 ! ! D65 D(10,12,14,15) -170.167 -DE/DX = 0.0 ! ! D66 D(10,12,14,16) -0.0001 -DE/DX = 0.0 ! ! D67 D(13,12,14,15) -0.0001 -DE/DX = 0.0 ! ! D68 D(13,12,14,16) 170.1668 -DE/DX = 0.0 ! ! D69 D(12,14,16,2) -66.4618 -DE/DX = 0.0 ! ! D70 D(12,14,16,17) -169.2674 -DE/DX = 0.0 ! ! D71 D(12,14,16,18) 35.2957 -DE/DX = 0.0 ! ! D72 D(15,14,16,2) 103.6012 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) 0.7955 -DE/DX = 0.0 ! ! D74 D(15,14,16,18) -154.6413 -DE/DX = 0.0 ! ! D75 D(2,16,18,19) -171.5813 -DE/DX = 0.0 ! ! D76 D(2,16,18,20) -56.6916 -DE/DX = 0.0 ! ! D77 D(2,16,18,21) 67.2263 -DE/DX = 0.0 ! ! D78 D(14,16,18,19) 87.5691 -DE/DX = 0.0 ! ! D79 D(14,16,18,20) -157.5412 -DE/DX = 0.0 ! ! D80 D(14,16,18,21) -33.6233 -DE/DX = 0.0 ! ! D81 D(17,16,18,19) -69.2387 -DE/DX = 0.0 ! ! D82 D(17,16,18,20) 45.651 -DE/DX = 0.0 ! ! D83 D(17,16,18,21) 169.5689 -DE/DX = 0.0 ! ! D84 D(16,18,20,7) 98.6506 -DE/DX = 0.0 ! ! D85 D(19,18,20,7) -145.0889 -DE/DX = 0.0 ! ! D86 D(21,18,20,7) -26.5486 -DE/DX = 0.0 ! ! D87 D(16,18,21,10) 0.0002 -DE/DX = 0.0 ! ! D88 D(16,18,21,22) -123.5392 -DE/DX = 0.0 ! ! D89 D(16,18,21,23) 120.2591 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) -120.2586 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.202 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.0002 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) 123.5396 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0002 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.2015 -DE/DX = 0.0 ! ! D96 D(10,21,22,7) -98.6509 -DE/DX = 0.0 ! ! D97 D(18,21,22,7) 26.5483 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) 145.0886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|SB6014|03-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX 2_TSOPTPM6_EXO||0,1|C,-2.9673925633,1.2901263279,-0.0005543898|C,-1.23 52060745,2.0338054185,-1.3338478478|C,-1.2234971331,0.63331705,-1.3638 690563|H,-4.0080141518,1.288946315,-0.3514498097|H,-0.9781898932,2.768 1339251,-2.0734064721|H,-0.954502938,-0.0642510033,-2.134117359|H,-2.8 284760287,1.2679545164,1.0879598056|O,-2.291611448,0.1428771567,-0.580 6586547|O,-2.311090113,2.4723135627,-0.5307255468|C,0.5002431746,-0.03 01881267,-0.2742321544|H,0.3501844574,-1.103079914,-0.3907089182|C,1.4 270103823,0.646232208,-1.0600452072|H,2.0288819263,0.1217766074,-1.795 3523784|C,1.4152516866,2.0521882583,-1.0299103082|H,2.0080083113,2.617 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2,0.00000001,-0.00000001,-0.00000003|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:34:15 2017.