Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9092. 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 19-Mar-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\12121212121tsendo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.82663 0.13932 0. C -2.11471 -0.52133 -1.18046 C -2.11454 2.21063 -1.18047 C -1.82659 1.54996 0.00002 H -1.38595 -0.40052 0.83335 H -1.3859 2.08975 0.83339 C -3.09571 0.06615 -2.17331 H -2.89815 -0.32702 -3.17874 H -4.09931 -0.29464 -1.91291 C -3.09559 1.62325 -2.17335 H -2.89791 2.01634 -3.17878 H -4.09915 1.98421 -1.91301 H -1.97619 3.289 -1.22837 H -1.97638 -1.5997 -1.22841 C -0.25892 1.53666 -2.35528 H -0.56672 2.18829 -3.1609 C -0.25891 0.15276 -2.35542 H -0.56683 -0.49877 -3.16107 O 0.7841 1.9887 -1.55038 O 0.78404 -0.29943 -1.55055 C 1.57471 0.84457 -1.25909 H 1.84358 0.84449 -0.19884 H 2.48282 0.84457 -1.88825 Add virtual bond connecting atoms C15 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms H16 and H11 Dist= 4.42D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H18 and H8 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2976 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2973 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(8,18) 2.3377 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0978 calculate D2E/DX2 analytically ! ! R18 R(11,16) 2.3376 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0809 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3839 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4209 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0938 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1048 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.534 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1238 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7962 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6108 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.9764 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3591 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9681 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.2519 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.5277 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6102 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.9755 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3637 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9665 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.2551 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.5271 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5326 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7967 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1238 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1844 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0108 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8243 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3152 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9906 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1909 calculate D2E/DX2 analytically ! ! A25 A(7,8,18) 101.4734 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.8244 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 110.1837 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 108.0109 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.99 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.1916 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.3156 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 101.4767 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.5258 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.0635 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 102.3643 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.0689 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 116.6329 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.9411 calculate D2E/DX2 analytically ! ! A39 A(11,16,15) 104.2014 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 107.0575 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 88.5227 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 102.3595 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 127.073 calculate D2E/DX2 analytically ! ! A44 A(15,17,20) 108.9415 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 116.6358 calculate D2E/DX2 analytically ! ! A46 A(8,18,17) 104.2078 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 105.8903 calculate D2E/DX2 analytically ! ! A48 A(17,20,21) 105.8916 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2555 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.6055 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.9148 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.6066 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.9135 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.4855 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.4115 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1921 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9855 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 160.7929 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.3965 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.8101 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0048 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.8442 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.8385 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.3286 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.1247 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.6626 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5702 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9765 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.2362 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.1876 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.7343 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.4784 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0773 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.3969 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.4312 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.554 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -63.9718 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0626 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2073 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.2669 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.6988 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.4171 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -160.7912 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.195 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.4032 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -65.9864 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.8053 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.6608 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.3257 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.1275 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.2461 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.5812 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9657 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.4875 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.1773 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.7242 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.3919 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0842 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.4282 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 63.976 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5479 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0603 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.2617 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2145 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7021 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,18) -35.5778 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,18) -151.8241 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,18) 90.1341 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0025 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 124.2207 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.1148 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -124.227 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.0037 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 115.6607 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.1092 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -115.6676 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0032 calculate D2E/DX2 analytically ! ! D65 D(7,8,18,17) -19.3651 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,16) 35.5634 calculate D2E/DX2 analytically ! ! D67 D(7,10,11,16) -90.1478 calculate D2E/DX2 analytically ! ! D68 D(12,10,11,16) 151.8097 calculate D2E/DX2 analytically ! ! D69 D(10,11,16,15) 19.3776 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,11) -37.0254 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,11) 73.3659 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,11) -140.1292 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0036 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 101.418 calculate D2E/DX2 analytically ! ! D75 D(3,15,17,20) -110.0031 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,2) -101.4324 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) -0.0108 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,20) 148.5681 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,2) 110.004 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,18) -148.5744 calculate D2E/DX2 analytically ! ! D81 D(19,15,17,20) 0.0045 calculate D2E/DX2 analytically ! ! D82 D(3,15,19,21) 123.7685 calculate D2E/DX2 analytically ! ! D83 D(16,15,19,21) -141.6161 calculate D2E/DX2 analytically ! ! D84 D(17,15,19,21) 10.6382 calculate D2E/DX2 analytically ! ! D85 D(2,17,18,8) 37.0184 calculate D2E/DX2 analytically ! ! D86 D(15,17,18,8) -73.3639 calculate D2E/DX2 analytically ! ! D87 D(20,17,18,8) 140.1155 calculate D2E/DX2 analytically ! ! D88 D(2,17,20,21) -123.7672 calculate D2E/DX2 analytically ! ! D89 D(15,17,20,21) -10.6457 calculate D2E/DX2 analytically ! ! D90 D(18,17,20,21) 141.6227 calculate D2E/DX2 analytically ! ! D91 D(15,19,21,20) -17.1285 calculate D2E/DX2 analytically ! ! D92 D(15,19,21,22) -136.0518 calculate D2E/DX2 analytically ! ! D93 D(15,19,21,23) 102.335 calculate D2E/DX2 analytically ! ! D94 D(17,20,21,19) 17.1314 calculate D2E/DX2 analytically ! ! D95 D(17,20,21,22) 136.054 calculate D2E/DX2 analytically ! ! D96 D(17,20,21,23) -102.3329 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.826625 0.139319 0.000000 2 6 0 -2.114706 -0.521328 -1.180459 3 6 0 -2.114539 2.210631 -1.180465 4 6 0 -1.826587 1.549957 0.000022 5 1 0 -1.385948 -0.400518 0.833353 6 1 0 -1.385896 2.089751 0.833393 7 6 0 -3.095707 0.066152 -2.173314 8 1 0 -2.898151 -0.327020 -3.178736 9 1 0 -4.099314 -0.294639 -1.912906 10 6 0 -3.095591 1.623250 -2.173346 11 1 0 -2.897910 2.016342 -3.178776 12 1 0 -4.099152 1.984213 -1.913010 13 1 0 -1.976194 3.288999 -1.228365 14 1 0 -1.976378 -1.599695 -1.228408 15 6 0 -0.258918 1.536656 -2.355277 16 1 0 -0.566717 2.188289 -3.160902 17 6 0 -0.258906 0.152764 -2.355418 18 1 0 -0.566827 -0.498770 -3.161070 19 8 0 0.784102 1.988704 -1.550383 20 8 0 0.784038 -0.299432 -1.550549 21 6 0 1.574714 0.844572 -1.259094 22 1 0 1.843583 0.844494 -0.198836 23 1 0 2.482821 0.844573 -1.888251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.401401 2.731959 0.000000 4 C 1.410638 2.401410 1.383097 0.000000 5 H 1.086323 2.145023 3.377041 2.166323 0.000000 6 H 2.166327 3.377055 2.145031 1.086321 2.490269 7 C 2.517780 1.514350 2.558756 2.921598 3.490144 8 H 3.386739 2.155146 3.323674 3.843930 4.288242 9 H 3.002107 2.127566 3.279052 3.496729 3.862060 10 C 2.921602 2.558745 1.514362 2.517791 4.007338 11 H 3.843889 3.323620 2.155149 3.386740 4.921831 12 H 3.496801 3.279084 2.127575 3.002136 4.537723 13 H 3.384041 3.813145 1.088261 2.134381 4.267506 14 H 2.134381 1.088260 3.813131 3.384049 2.457131 15 C 3.155564 3.009891 2.297336 2.829346 3.897461 16 H 3.972021 3.696004 2.513639 3.462106 4.829817 17 C 2.829473 2.297591 3.009768 3.155609 3.427040 18 H 3.462169 2.513813 3.695817 3.972000 4.078729 19 O 3.555251 3.852297 2.930565 3.067890 4.012443 20 O 3.067942 2.930686 3.852159 3.555260 3.225220 21 C 3.694835 3.934932 3.934830 3.694833 3.833289 22 H 3.742624 4.300826 4.300774 3.742642 3.611833 23 H 4.757541 4.848083 4.847968 4.757535 4.891294 6 7 8 9 10 6 H 0.000000 7 C 4.007330 0.000000 8 H 4.921877 1.097491 0.000000 9 H 4.537633 1.097820 1.745327 0.000000 10 C 3.490152 1.557098 2.203031 2.180272 0.000000 11 H 4.288249 2.203025 2.343362 2.895934 1.097492 12 H 3.862075 2.180279 2.895905 2.278852 1.097818 13 H 2.457131 3.540195 4.210647 4.221220 2.218278 14 H 4.267517 2.218286 2.504625 2.584292 3.540186 15 C 3.426895 3.200448 3.334205 4.277613 2.843820 16 H 4.078622 3.445952 3.429677 4.494626 2.773038 17 C 3.897504 2.843959 2.806004 3.891622 3.200353 18 H 4.829808 2.773091 2.337709 3.752072 3.445753 19 O 3.225134 4.374605 4.644685 5.403039 3.946347 20 O 4.012479 3.946379 4.026198 4.896780 4.374483 21 C 3.833299 4.822299 5.006413 5.824076 4.822234 22 H 3.611883 5.375962 5.721564 6.289172 5.375927 23 H 4.891297 5.639785 5.656221 6.680038 5.639707 11 12 13 14 15 11 H 0.000000 12 H 1.745330 0.000000 13 H 2.504660 2.584213 0.000000 14 H 4.210568 4.221285 4.888694 0.000000 15 C 2.805803 3.891440 2.699940 3.749160 0.000000 16 H 2.337594 3.751930 2.633038 4.480011 1.080924 17 C 3.333944 4.277548 3.749039 2.700180 1.383892 18 H 3.429293 4.494461 4.479828 2.633259 2.210672 19 O 4.026120 4.896702 3.068175 4.538780 1.392872 20 O 4.644424 5.402958 4.538669 3.068282 2.259771 21 C 5.006255 5.824014 4.311046 4.311106 2.245619 22 H 5.721453 6.289153 4.650401 4.650396 3.090281 23 H 5.656038 6.679952 5.127717 5.127796 2.866047 16 17 18 19 20 16 H 0.000000 17 C 2.210637 0.000000 18 H 2.687059 1.080920 0.000000 19 O 2.111473 2.259784 3.256816 0.000000 20 O 3.256767 1.392849 2.111480 2.288136 0.000000 21 C 3.163570 2.245593 3.163586 1.420899 1.420866 22 H 4.048354 3.090274 4.048366 2.063588 2.063572 23 H 3.567197 2.865992 3.567211 2.075774 2.075730 21 22 23 21 C 0.000000 22 H 1.093818 0.000000 23 H 1.104761 1.806308 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813428 -0.705340 1.466513 2 6 0 -1.101509 -1.365987 0.286054 3 6 0 -1.101342 1.365972 0.286048 4 6 0 -0.813390 0.705298 1.466535 5 1 0 -0.372751 -1.245177 2.299866 6 1 0 -0.372699 1.245092 2.299906 7 6 0 -2.082510 -0.778507 -0.706801 8 1 0 -1.884954 -1.171679 -1.712223 9 1 0 -3.086117 -1.139298 -0.446393 10 6 0 -2.082394 0.778591 -0.706833 11 1 0 -1.884713 1.171683 -1.712263 12 1 0 -3.085955 1.139554 -0.446497 13 1 0 -0.962997 2.444340 0.238148 14 1 0 -0.963181 -2.444354 0.238105 15 6 0 0.754279 0.691997 -0.888764 16 1 0 0.446480 1.343630 -1.694389 17 6 0 0.754291 -0.691895 -0.888905 18 1 0 0.446370 -1.343429 -1.694557 19 8 0 1.797299 1.144045 -0.083870 20 8 0 1.797235 -1.144091 -0.084036 21 6 0 2.587911 -0.000087 0.207419 22 1 0 2.856780 -0.000165 1.267677 23 1 0 3.496018 -0.000086 -0.421738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547337 0.9995242 0.9277765 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537156228623 -1.332899249888 2.771308170771 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537156228623 -1.332899249888 2.771308170771 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537156228623 -1.332899249888 2.771308170771 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537156228623 -1.332899249888 2.771308170771 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.081550475871 -2.581341127220 0.540563949671 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.081550475871 -2.581341127220 0.540563949671 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.081550475871 -2.581341127220 0.540563949671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.081550475871 -2.581341127220 0.540563949671 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.081234671775 2.581313189039 0.540552611314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.081234671775 2.581313189039 0.540552611314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.081234671775 2.581313189039 0.540552611314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.081234671775 2.581313189039 0.540552611314 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537084305520 1.332820242750 2.771349744746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537084305520 1.332820242750 2.771349744746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537084305520 1.332820242750 2.771349744746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537084305520 1.332820242750 2.771349744746 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.704397429000 -2.353043371747 4.346117112790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.704397429000 -2.353043371747 4.346117112790 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.704298962857 2.352883035464 4.346192701835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.704298962857 2.352883035464 4.346192701835 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.935373654685 -1.471164739734 -1.335660089995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.935373654685 -1.471164739734 -1.335660089995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.935373654685 -1.471164739734 -1.335660089995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.935373654685 -1.471164739734 -1.335660089995 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.562046950414 -2.214152158750 -3.235632317973 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.562046950414 -2.214152158750 -3.235632317973 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.831916058764 -2.152960840187 -0.843560287183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.831916058764 -2.152960840187 -0.843560287183 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.935154321159 1.471324042320 -1.335720561232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.935154321159 1.471324042320 -1.335720561232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.935154321159 1.471324042320 -1.335720561232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.935154321159 1.471324042320 -1.335720561232 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.561591337853 2.214160251442 -3.235707907019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.561591337853 2.214160251442 -3.235707907019 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.831609739758 2.153445337179 -0.843756818701 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.831609739758 2.153445337179 -0.843756818701 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.819800423148 4.619133368374 0.450034729549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.819800423148 4.619133368374 0.450034729549 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.820148526134 -4.619159439092 0.449953471325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.820148526134 -4.619159439092 0.449953471325 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.425380770424 1.307684869311 -1.679520326314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.425380770424 1.307684869311 -1.679520326314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.425380770424 1.307684869311 -1.679520326314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.425380770424 1.307684869311 -1.679520326314 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.843725008883 2.539092803230 -3.201930942120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.843725008883 2.539092803230 -3.201930942120 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.425403335780 -1.307492008181 -1.679786777698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.425403335780 -1.307492008181 -1.679786777698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.425403335780 -1.307492008181 -1.679786777698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.425403335780 -1.307492008181 -1.679786777698 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.843516922789 -2.538712809667 -3.202248416110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.843516922789 -2.538712809667 -3.202248416110 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396402957921 2.161931704301 -0.158491100311 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396402957921 2.161931704301 -0.158491100311 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396402957921 2.161931704301 -0.158491100311 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396402957921 2.161931704301 -0.158491100311 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396281831330 -2.162018690490 -0.158804794849 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396281831330 -2.162018690490 -0.158804794849 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396281831330 -2.162018690490 -0.158804794849 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396281831330 -2.162018690490 -0.158804794849 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.890443023230 -0.000164499187 0.391965335211 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.890443023230 -0.000164499187 0.391965335211 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.890443023230 -0.000164499187 0.391965335211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.890443023230 -0.000164499187 0.391965335211 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.398531798846 -0.000311919461 2.395562585412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.398531798846 -0.000311919461 2.395562585412 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.606516552586 -0.000162682534 -0.796969089377 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.606516552586 -0.000162682534 -0.796969089377 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2875681418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490580322 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-02 3.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-07 6.71D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.00D-10 2.38D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.15D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 389 with 72 vectors. 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16821 -19.16820 -10.28619 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18554 -10.18537 -10.18489 -10.18488 -10.16894 Alpha occ. eigenvalues -- -10.16845 -1.10197 -1.00632 -0.83078 -0.76111 Alpha occ. eigenvalues -- -0.73614 -0.73006 -0.64157 -0.60781 -0.60681 Alpha occ. eigenvalues -- -0.58545 -0.52874 -0.50049 -0.49485 -0.47106 Alpha occ. eigenvalues -- -0.45335 -0.45162 -0.44011 -0.40844 -0.39753 Alpha occ. eigenvalues -- -0.38859 -0.37943 -0.36269 -0.35115 -0.34590 Alpha occ. eigenvalues -- -0.32859 -0.32250 -0.31736 -0.27458 -0.19648 Alpha occ. eigenvalues -- -0.19048 Alpha virt. eigenvalues -- -0.00437 0.01558 0.08111 0.10935 0.11286 Alpha virt. eigenvalues -- 0.11979 0.13055 0.13406 0.14557 0.15484 Alpha virt. eigenvalues -- 0.16976 0.17161 0.17541 0.17990 0.19752 Alpha virt. eigenvalues -- 0.20326 0.21244 0.24290 0.24339 0.24820 Alpha virt. eigenvalues -- 0.30622 0.31722 0.32837 0.37573 0.43565 Alpha virt. eigenvalues -- 0.47095 0.48247 0.48722 0.50586 0.53050 Alpha virt. eigenvalues -- 0.53386 0.54661 0.57025 0.57390 0.58269 Alpha virt. eigenvalues -- 0.58297 0.60604 0.62629 0.64697 0.65215 Alpha virt. eigenvalues -- 0.68041 0.69211 0.72559 0.73854 0.74678 Alpha virt. eigenvalues -- 0.76345 0.80499 0.81288 0.82430 0.83607 Alpha virt. eigenvalues -- 0.84789 0.84935 0.85927 0.86700 0.88254 Alpha virt. eigenvalues -- 0.88833 0.89143 0.89739 0.90445 0.91977 Alpha virt. eigenvalues -- 0.95091 0.96298 0.97352 0.98612 1.01175 Alpha virt. eigenvalues -- 1.05316 1.07574 1.12071 1.12964 1.14141 Alpha virt. eigenvalues -- 1.14817 1.19978 1.20349 1.25208 1.28946 Alpha virt. eigenvalues -- 1.31506 1.32948 1.40055 1.41675 1.44208 Alpha virt. eigenvalues -- 1.46339 1.48680 1.53321 1.56378 1.58402 Alpha virt. eigenvalues -- 1.62972 1.64451 1.68033 1.73223 1.74866 Alpha virt. eigenvalues -- 1.76033 1.79188 1.85797 1.87140 1.89380 Alpha virt. eigenvalues -- 1.89943 1.94471 1.96206 1.96269 1.98865 Alpha virt. eigenvalues -- 2.01316 2.01643 2.02351 2.05846 2.07831 Alpha virt. eigenvalues -- 2.10021 2.11407 2.18088 2.18399 2.23816 Alpha virt. eigenvalues -- 2.26267 2.27836 2.28043 2.31656 2.31853 Alpha virt. eigenvalues -- 2.37264 2.41454 2.44878 2.46004 2.46527 Alpha virt. eigenvalues -- 2.48286 2.51190 2.55085 2.59036 2.63356 Alpha virt. eigenvalues -- 2.64907 2.67474 2.69196 2.70173 2.75463 Alpha virt. eigenvalues -- 2.76790 2.80360 2.88934 2.89625 2.94345 Alpha virt. eigenvalues -- 3.13272 3.13798 4.01198 4.12497 4.12844 Alpha virt. eigenvalues -- 4.22396 4.28828 4.36130 4.38089 4.44904 Alpha virt. eigenvalues -- 4.51003 4.60401 4.87163 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16821 -19.16820 -10.28619 -10.23737 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX 0.00007 0.00001 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00089 0.00038 0.00055 0.00021 -0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 -0.00041 8 3PY -0.00026 0.00011 -0.00012 0.00018 -0.00111 9 3PZ 0.00032 -0.00007 -0.00013 -0.00010 -0.00053 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00001 -0.00014 0.00013 13 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00024 17 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 18 2PX 0.00004 0.00002 0.00004 -0.00006 0.00004 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00103 0.00007 -0.00054 0.00143 -0.00418 22 3PX -0.00010 -0.00011 -0.00018 0.00078 -0.00117 23 3PY 0.00042 0.00000 -0.00037 0.00028 -0.00133 24 3PZ -0.00027 -0.00018 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00024 32 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00004 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00050 0.00091 -0.00054 0.00143 0.00418 37 3PX -0.00003 -0.00014 -0.00018 0.00078 0.00117 38 3PY 0.00023 -0.00036 0.00037 -0.00028 -0.00133 39 3PZ -0.00001 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00033 48 2PX -0.00003 0.00006 -0.00004 -0.00009 -0.00005 49 2PY -0.00001 0.00001 0.00001 0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00080 -0.00054 0.00056 0.00021 0.00043 52 3PX 0.00007 -0.00007 0.00004 0.00015 0.00041 53 3PY -0.00024 0.00016 0.00012 -0.00018 -0.00111 54 3PZ -0.00024 0.00023 -0.00013 -0.00010 0.00053 55 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00001 -0.00014 -0.00013 58 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 66 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 67 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 70 3S -0.00096 -0.00003 0.00003 0.00021 0.00051 71 3PX -0.00047 0.00003 0.00022 0.00031 -0.00031 72 3PY -0.00010 0.00014 0.00017 -0.00004 0.00019 73 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00052 74 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00006 75 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00005 76 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 77 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 78 4XZ -0.00003 -0.00001 0.00002 -0.00002 0.00001 79 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 80 8 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 81 2S -0.00002 0.00000 0.00007 -0.00037 0.00027 82 9 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 83 2S -0.00010 0.00003 0.00011 0.00032 -0.00036 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00008 86 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00050 -0.00082 0.00003 0.00021 -0.00051 90 3PX 0.00028 -0.00038 0.00022 0.00031 0.00031 91 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 92 3PZ 0.00006 -0.00016 0.00006 -0.00029 -0.00052 93 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 94 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 96 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 97 4XZ 0.00001 -0.00003 0.00002 -0.00002 -0.00001 98 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00005 99 11 H 1S -0.00004 0.00006 -0.00002 -0.00003 -0.00004 100 2S 0.00002 -0.00002 0.00007 -0.00037 -0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 102 2S 0.00008 -0.00006 0.00011 0.00032 0.00036 103 13 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 104 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 105 14 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 106 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 107 15 C 1S -0.00001 0.00000 -0.00012 0.70182 0.70258 108 2S -0.00002 0.00029 -0.00037 0.03459 0.03563 109 2PX -0.00012 0.00023 0.00006 0.00042 0.00032 110 2PY -0.00002 0.00015 0.00013 0.00028 -0.00006 111 2PZ -0.00009 0.00021 0.00003 0.00052 0.00061 112 3S 0.00081 -0.00193 0.00099 -0.00727 -0.01892 113 3PX 0.00076 -0.00084 0.00084 0.00005 0.00003 114 3PY 0.00017 -0.00065 -0.00051 -0.00055 0.00447 115 3PZ 0.00068 -0.00079 0.00071 -0.00059 -0.00248 116 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00611 117 4YY -0.00013 0.00006 -0.00003 -0.00643 -0.00590 118 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00607 119 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 120 4XZ -0.00003 0.00006 0.00017 0.00020 0.00021 121 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 122 16 H 1S 0.00004 0.00011 0.00007 -0.00027 -0.00008 123 2S 0.00009 0.00003 0.00032 0.00163 0.00090 124 17 C 1S 0.00001 0.00000 -0.00012 0.70224 -0.70216 125 2S 0.00026 0.00014 -0.00037 0.03461 -0.03561 126 2PX 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0.00003 146 3S -0.00398 0.01254 0.00094 -0.00008 0.00324 147 3PX 0.00015 -0.00027 0.00058 -0.00043 -0.00052 148 3PY 0.00002 -0.00039 0.00045 0.00072 -0.00023 149 3PZ 0.00014 -0.00017 0.00038 0.00015 -0.00001 150 4XX 0.00234 -0.00788 -0.00014 -0.00015 -0.00034 151 4YY 0.00232 -0.00796 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00237 -0.00785 0.00005 -0.00005 -0.00033 153 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 154 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 156 20 O 1S 0.95191 0.28165 -0.00006 -0.00003 0.00013 157 2S 0.02467 0.00738 0.00005 0.00011 0.00031 158 2PX -0.00012 -0.00002 -0.00010 0.00010 -0.00007 159 2PY 0.00085 0.00023 0.00000 0.00004 0.00003 160 2PZ -0.00030 -0.00009 -0.00005 0.00003 -0.00003 161 3S 0.01269 0.00348 0.00094 -0.00008 -0.00324 162 3PX -0.00031 -0.00003 0.00058 -0.00043 0.00052 163 3PY 0.00034 0.00019 -0.00045 -0.00072 -0.00023 164 3PZ -0.00022 0.00002 0.00038 0.00015 0.00001 165 4XX -0.00788 -0.00233 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0.00465 77 4XY 0.00714 78 4XZ 0.00536 79 4YZ 0.00753 80 8 H 1S 0.53369 81 2S 0.33888 82 9 H 1S 0.52956 83 2S 0.32127 84 10 C 1S 1.99218 85 2S 0.68156 86 2PX 0.70923 87 2PY 0.68453 88 2PZ 0.71064 89 3S 0.58499 90 3PX 0.31142 91 3PY 0.27240 92 3PZ 0.30457 93 4XX 0.00441 94 4YY -0.00230 95 4ZZ 0.00465 96 4XY 0.00715 97 4XZ 0.00536 98 4YZ 0.00753 99 11 H 1S 0.53369 100 2S 0.33888 101 12 H 1S 0.52956 102 2S 0.32127 103 13 H 1S 0.53340 104 2S 0.34186 105 14 H 1S 0.53340 106 2S 0.34187 107 15 C 1S 1.99220 108 2S 0.70364 109 2PX 0.60625 110 2PY 0.75439 111 2PZ 0.64431 112 3S 0.48902 113 3PX 0.27292 114 3PY 0.17629 115 3PZ 0.24806 116 4XX -0.00663 117 4YY 0.00482 118 4ZZ -0.00145 119 4XY 0.01211 120 4XZ 0.01185 121 4YZ 0.01342 122 16 H 1S 0.52905 123 2S 0.31090 124 17 C 1S 1.99220 125 2S 0.70364 126 2PX 0.60626 127 2PY 0.75438 128 2PZ 0.64432 129 3S 0.48901 130 3PX 0.27293 131 3PY 0.17627 132 3PZ 0.24807 133 4XX -0.00663 134 4YY 0.00482 135 4ZZ -0.00145 136 4XY 0.01211 137 4XZ 0.01185 138 4YZ 0.01342 139 18 H 1S 0.52905 140 2S 0.31090 141 19 O 1S 1.99235 142 2S 0.89843 143 2PX 0.90429 144 2PY 0.96627 145 2PZ 1.04425 146 3S 1.01147 147 3PX 0.48607 148 3PY 0.56124 149 3PZ 0.60104 150 4XX 0.00302 151 4YY -0.00143 152 4ZZ -0.00760 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00582 156 20 O 1S 1.99235 157 2S 0.89843 158 2PX 0.90430 159 2PY 0.96629 160 2PZ 1.04424 161 3S 1.01145 162 3PX 0.48606 163 3PY 0.56125 164 3PZ 0.60102 165 4XX 0.00302 166 4YY -0.00143 167 4ZZ -0.00760 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00582 171 21 C 1S 1.99194 172 2S 0.71159 173 2PX 0.67630 174 2PY 0.53332 175 2PZ 0.77463 176 3S 0.44935 177 3PX 0.18892 178 3PY 0.10127 179 3PZ 0.28851 180 4XX 0.00766 181 4YY 0.00398 182 4ZZ 0.01047 183 4XY 0.02510 184 4XZ 0.01631 185 4YZ 0.01270 186 22 H 1S 0.54094 187 2S 0.30640 188 23 H 1S 0.54055 189 2S 0.33331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863620 0.566467 -0.040404 0.515115 0.367088 -0.050156 2 C 0.566467 4.997660 -0.023087 -0.040408 -0.049212 0.005883 3 C -0.040404 -0.023087 4.997703 0.566442 0.005883 -0.049211 4 C 0.515115 -0.040408 0.566442 4.863661 -0.050158 0.367088 5 H 0.367088 -0.049212 0.005883 -0.050158 0.612226 -0.007092 6 H -0.050156 0.005883 -0.049211 0.367088 -0.007092 0.612221 7 C -0.024790 0.371217 -0.035142 -0.030173 0.005632 -0.000117 8 H 0.003514 -0.037733 0.001628 0.000900 -0.000186 0.000016 9 H -0.005841 -0.034316 0.002203 0.001847 -0.000063 -0.000002 10 C -0.030175 -0.035143 0.371202 -0.024787 -0.000117 0.005632 11 H 0.000900 0.001628 -0.037739 0.003514 0.000016 -0.000186 12 H 0.001846 0.002203 -0.034309 -0.005840 -0.000002 -0.000063 13 H 0.007080 0.000198 0.361814 -0.038425 -0.000147 -0.007923 14 H -0.038425 0.361816 0.000198 0.007080 -0.007923 -0.000147 15 C -0.027305 -0.005163 0.110007 -0.014399 0.000249 0.000060 16 H 0.001171 0.001588 -0.025765 -0.000233 0.000012 -0.000106 17 C -0.014382 0.109980 -0.005168 -0.027313 0.000060 0.000248 18 H -0.000234 -0.025751 0.001589 0.001171 -0.000106 0.000012 19 O 0.002491 -0.000062 -0.020577 0.001654 -0.000014 0.000447 20 O 0.001653 -0.020571 -0.000063 0.002493 0.000446 -0.000014 21 C 0.002096 0.001068 0.001069 0.002097 0.000109 0.000109 22 H -0.000031 0.000225 0.000225 -0.000031 0.000087 0.000087 23 H 0.000173 -0.000105 -0.000105 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.024790 0.003514 -0.005841 -0.030175 0.000900 0.001846 2 C 0.371217 -0.037733 -0.034316 -0.035143 0.001628 0.002203 3 C -0.035142 0.001628 0.002203 0.371202 -0.037739 -0.034309 4 C -0.030173 0.000900 0.001847 -0.024787 0.003514 -0.005840 5 H 0.005632 -0.000186 -0.000063 -0.000117 0.000016 -0.000002 6 H -0.000117 0.000016 -0.000002 0.005632 -0.000186 -0.000063 7 C 5.075003 0.356990 0.368745 0.329401 -0.028758 -0.035157 8 H 0.356990 0.625124 -0.043515 -0.028757 -0.011488 0.004723 9 H 0.368745 -0.043515 0.601337 -0.035162 0.004724 -0.010699 10 C 0.329401 -0.028757 -0.035162 5.075036 0.356985 0.368741 11 H -0.028758 -0.011488 0.004724 0.356985 0.625133 -0.043513 12 H -0.035157 0.004723 -0.010699 0.368741 -0.043513 0.601328 13 H 0.005231 -0.000165 -0.000109 -0.053193 -0.001210 -0.000550 14 H -0.053194 -0.001212 -0.000549 0.005231 -0.000165 -0.000109 15 C -0.008776 0.000478 0.000390 -0.016486 -0.005336 0.002129 16 H 0.000183 -0.000517 0.000015 -0.002057 0.007980 -0.000280 17 C -0.016470 -0.005336 0.002128 -0.008780 0.000478 0.000390 18 H -0.002056 0.007976 -0.000280 0.000183 -0.000518 0.000015 19 O 0.000172 -0.000004 -0.000001 0.000374 0.000142 -0.000024 20 O 0.000374 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000004 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007080 -0.038425 -0.027305 0.001171 -0.014382 -0.000234 2 C 0.000198 0.361816 -0.005163 0.001588 0.109980 -0.025751 3 C 0.361814 0.000198 0.110007 -0.025765 -0.005168 0.001589 4 C -0.038425 0.007080 -0.014399 -0.000233 -0.027313 0.001171 5 H -0.000147 -0.007923 0.000249 0.000012 0.000060 -0.000106 6 H -0.007923 -0.000147 0.000060 -0.000106 0.000248 0.000012 7 C 0.005231 -0.053194 -0.008776 0.000183 -0.016470 -0.002056 8 H -0.000165 -0.001212 0.000478 -0.000517 -0.005336 0.007976 9 H -0.000109 -0.000549 0.000390 0.000015 0.002128 -0.000280 10 C -0.053193 0.005231 -0.016486 -0.002057 -0.008780 0.000183 11 H -0.001210 -0.000165 -0.005336 0.007980 0.000478 -0.000518 12 H -0.000550 -0.000109 0.002129 -0.000280 0.000390 0.000015 13 H 0.610160 -0.000003 -0.009029 0.000010 0.000956 -0.000046 14 H -0.000003 0.610159 0.000955 -0.000046 -0.009025 0.000010 15 C -0.009029 0.000955 4.925853 0.363280 0.510425 -0.045692 16 H 0.000010 -0.000046 0.363280 0.567412 -0.045691 -0.000262 17 C 0.000956 -0.009025 0.510425 -0.045691 4.925836 0.363286 18 H -0.000046 0.000010 -0.045692 -0.000262 0.363286 0.567393 19 O 0.000697 -0.000014 0.232689 -0.034728 -0.040772 0.002098 20 O -0.000014 0.000697 -0.040775 0.002098 0.232695 -0.034727 21 C -0.000074 -0.000074 -0.062404 0.005479 -0.062403 0.005480 22 H 0.000003 0.000003 0.005053 -0.000315 0.005054 -0.000315 23 H 0.000000 0.000000 0.005013 0.000718 0.005012 0.000718 19 20 21 22 23 1 C 0.002491 0.001653 0.002096 -0.000031 0.000173 2 C -0.000062 -0.020571 0.001068 0.000225 -0.000105 3 C -0.020577 -0.000063 0.001069 0.000225 -0.000105 4 C 0.001654 0.002493 0.002097 -0.000031 0.000173 5 H -0.000014 0.000446 0.000109 0.000087 0.000002 6 H 0.000447 -0.000014 0.000109 0.000087 0.000002 7 C 0.000172 0.000374 0.000003 -0.000003 0.000003 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000374 0.000172 0.000003 -0.000003 0.000004 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000697 -0.000014 -0.000074 0.000003 0.000000 14 H -0.000014 0.000697 -0.000074 0.000003 0.000000 15 C 0.232689 -0.040775 -0.062404 0.005053 0.005013 16 H -0.034728 0.002098 0.005479 -0.000315 0.000718 17 C -0.040772 0.232695 -0.062403 0.005054 0.005012 18 H 0.002098 -0.034727 0.005480 -0.000315 0.000718 19 O 8.198801 -0.046074 0.265642 -0.034031 -0.050292 20 O -0.046074 8.198758 0.265649 -0.034032 -0.050294 21 C 0.265642 0.265649 4.653330 0.369978 0.344912 22 H -0.034031 -0.034032 0.369978 0.603242 -0.067851 23 H -0.050292 -0.050294 0.344912 -0.067851 0.685774 Mulliken charges: 1 1 C -0.101473 2 C -0.148384 3 C -0.148395 4 C -0.101468 5 H 0.123210 6 H 0.123212 7 C -0.278319 8 H 0.127434 9 H 0.149173 10 C -0.278306 11 H 0.127430 12 H 0.149172 13 H 0.124739 14 H 0.124736 15 C 0.078787 16 H 0.160054 17 C 0.078790 18 H 0.160057 19 O -0.478615 20 O -0.478586 21 C 0.207953 22 H 0.152655 23 H 0.126144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021737 2 C -0.023649 3 C -0.023655 4 C 0.021744 7 C -0.001713 10 C -0.001704 15 C 0.238840 17 C 0.238847 19 O -0.478615 20 O -0.478586 21 C 0.486752 APT charges: 1 1 C -0.457730 2 C -0.547497 3 C -0.547536 4 C -0.457706 5 H 0.484659 6 H 0.484664 7 C -0.929102 8 H 0.389313 9 H 0.581454 10 C -0.929059 11 H 0.389276 12 H 0.581461 13 H 0.474739 14 H 0.474736 15 C -0.365811 16 H 0.470446 17 C -0.365785 18 H 0.470445 19 O -0.294178 20 O -0.294140 21 C -0.635516 22 H 0.468381 23 H 0.554483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026929 2 C -0.072760 3 C -0.072796 4 C 0.026958 7 C 0.041665 10 C 0.041679 15 C 0.104635 17 C 0.104660 19 O -0.294178 20 O -0.294140 21 C 0.387349 Electronic spatial extent (au): = 1484.5319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1305 Y= -0.0001 Z= -1.0806 Tot= 1.0884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5333 YY= -66.3087 ZZ= -62.1449 XY= -0.0006 XZ= 2.8296 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4623 YY= -2.3130 ZZ= 1.8507 XY= -0.0006 XZ= 2.8296 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8255 YYY= 0.0004 ZZZ= -0.9109 XYY= -4.1251 XXY= -0.0018 XXZ= 0.4837 XZZ= 10.9719 YZZ= -0.0010 YYZ= -2.7662 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.2107 YYYY= -453.2969 ZZZZ= -374.4773 XXXY= -0.0075 XXXZ= 18.8550 YYYX= 0.0004 YYYZ= -0.0001 ZZZX= 10.3826 ZZZY= 0.0020 XXYY= -281.0887 XXZZ= -255.0555 YYZZ= -134.4226 XXYZ= -0.0012 YYXZ= 1.2030 ZZXY= 0.0000 N-N= 6.492875681418D+02 E-N=-2.463689547341D+03 KE= 4.958784620674D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168209 29.026258 2 O -19.168200 29.026376 3 O -10.286192 15.888330 4 O -10.237373 15.880892 5 O -10.236768 15.892195 6 O -10.185537 15.881452 7 O -10.185370 15.887343 8 O -10.184893 15.891455 9 O -10.184880 15.885493 10 O -10.168944 15.876507 11 O -10.168452 15.886117 12 O -1.101968 2.290682 13 O -1.006323 2.783984 14 O -0.830776 1.393517 15 O -0.761113 1.732240 16 O -0.736144 1.474018 17 O -0.730062 1.511418 18 O -0.641570 1.869352 19 O -0.607815 1.685356 20 O -0.606806 1.516619 21 O -0.585450 1.406426 22 O -0.528736 1.345275 23 O -0.500495 1.235128 24 O -0.494852 0.990040 25 O -0.471063 1.373872 26 O -0.453346 1.134965 27 O -0.451615 1.556803 28 O -0.440106 1.451529 29 O -0.408436 1.373968 30 O -0.397527 1.223137 31 O -0.388586 1.327039 32 O -0.379429 1.743487 33 O -0.362690 1.568246 34 O -0.351145 2.041119 35 O -0.345904 1.374218 36 O -0.328588 2.081239 37 O -0.322500 1.473614 38 O -0.317365 1.377052 39 O -0.274576 1.487446 40 O -0.196480 1.365853 41 O -0.190479 1.729170 42 V -0.004367 1.488153 43 V 0.015582 1.609438 44 V 0.081114 0.915686 45 V 0.109345 1.691738 46 V 0.112862 1.182982 47 V 0.119793 0.934009 48 V 0.130547 1.028461 49 V 0.134059 1.167470 50 V 0.145574 1.773299 51 V 0.154843 1.481734 52 V 0.169756 1.335122 53 V 0.171606 1.162811 54 V 0.175412 1.494480 55 V 0.179903 1.660636 56 V 0.197518 1.278450 57 V 0.203256 1.209169 58 V 0.212436 2.244667 59 V 0.242898 1.376751 60 V 0.243390 1.425563 61 V 0.248198 1.298992 62 V 0.306225 1.659150 63 V 0.317216 1.461817 64 V 0.328366 1.784028 65 V 0.375733 2.419499 66 V 0.435647 1.972672 67 V 0.470947 1.834758 68 V 0.482470 1.850211 69 V 0.487218 1.726685 70 V 0.505857 1.942585 71 V 0.530501 2.108001 72 V 0.533862 2.088813 73 V 0.546611 2.681275 74 V 0.570249 2.012275 75 V 0.573904 2.104922 76 V 0.582689 1.892332 77 V 0.582970 2.336815 78 V 0.606041 2.037062 79 V 0.626291 1.940429 80 V 0.646972 2.545926 81 V 0.652147 2.586347 82 V 0.680412 2.398191 83 V 0.692112 2.207064 84 V 0.725590 2.417180 85 V 0.738540 2.504212 86 V 0.746778 2.101641 87 V 0.763450 2.598193 88 V 0.804992 2.688866 89 V 0.812878 2.491623 90 V 0.824302 2.636726 91 V 0.836065 2.551362 92 V 0.847885 2.540216 93 V 0.849354 2.716274 94 V 0.859268 2.470000 95 V 0.867004 2.760187 96 V 0.882536 2.477918 97 V 0.888328 2.765468 98 V 0.891426 2.716752 99 V 0.897385 2.423374 100 V 0.904450 2.639366 101 V 0.919765 2.646160 102 V 0.950912 2.582978 103 V 0.962984 2.719677 104 V 0.973519 2.509921 105 V 0.986123 2.709794 106 V 1.011749 2.618738 107 V 1.053164 2.445274 108 V 1.075741 2.865087 109 V 1.120707 2.669775 110 V 1.129640 2.447750 111 V 1.141405 2.492098 112 V 1.148168 2.914081 113 V 1.199785 2.731714 114 V 1.203489 2.411301 115 V 1.252081 2.445933 116 V 1.289455 2.611012 117 V 1.315061 3.091278 118 V 1.329477 2.513263 119 V 1.400549 2.552117 120 V 1.416749 2.597066 121 V 1.442080 2.616116 122 V 1.463390 2.613782 123 V 1.486804 2.664185 124 V 1.533207 2.751938 125 V 1.563782 2.818242 126 V 1.584015 2.785973 127 V 1.629719 2.827312 128 V 1.644512 2.795016 129 V 1.680325 2.875896 130 V 1.732227 2.882581 131 V 1.748658 2.875947 132 V 1.760334 3.110000 133 V 1.791877 3.008068 134 V 1.857969 3.081090 135 V 1.871396 3.169208 136 V 1.893795 3.373908 137 V 1.899428 3.266615 138 V 1.944709 3.274879 139 V 1.962064 3.459009 140 V 1.962686 3.436861 141 V 1.988649 3.743088 142 V 2.013160 3.679953 143 V 2.016425 3.664066 144 V 2.023513 3.501648 145 V 2.058459 3.568633 146 V 2.078312 3.497941 147 V 2.100207 3.469745 148 V 2.114067 3.533146 149 V 2.180875 3.673697 150 V 2.183988 3.632020 151 V 2.238157 3.551685 152 V 2.262668 3.626668 153 V 2.278360 3.580516 154 V 2.280431 3.536324 155 V 2.316562 3.725050 156 V 2.318525 3.592222 157 V 2.372644 3.753796 158 V 2.414545 3.846108 159 V 2.448780 3.808053 160 V 2.460043 3.797489 161 V 2.465272 3.877666 162 V 2.482856 3.839898 163 V 2.511901 4.034604 164 V 2.550853 3.957468 165 V 2.590365 4.382537 166 V 2.633556 4.413398 167 V 2.649071 4.254444 168 V 2.674745 4.232952 169 V 2.691964 4.389685 170 V 2.701726 4.316183 171 V 2.754631 4.304165 172 V 2.767898 4.287614 173 V 2.803599 4.637244 174 V 2.889340 4.502577 175 V 2.896252 4.659938 176 V 2.943449 4.757010 177 V 3.132722 4.940846 178 V 3.137984 4.874967 179 V 4.011976 10.923537 180 V 4.124966 10.774274 181 V 4.128437 10.127862 182 V 4.223962 10.320496 183 V 4.288283 10.229773 184 V 4.361302 10.437314 185 V 4.380890 10.330032 186 V 4.449038 10.396019 187 V 4.510027 10.505556 188 V 4.604014 10.569416 189 V 4.871633 11.531711 Total kinetic energy from orbitals= 4.958784620674D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.708 0.000 175.781 -17.102 0.004 166.022 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226330 0.000102730 -0.000119649 2 6 0.000338361 0.000455507 -0.000108320 3 6 0.000333068 -0.000455931 -0.000106996 4 6 -0.000225463 -0.000103594 -0.000122048 5 1 0.000252557 -0.000228887 0.000397542 6 1 0.000252947 0.000228886 0.000398090 7 6 0.000194733 0.000081056 0.000251582 8 1 0.000149713 -0.000158916 -0.000504864 9 1 -0.000557805 -0.000145985 0.000097410 10 6 0.000198509 -0.000079930 0.000251451 11 1 0.000149121 0.000159715 -0.000504646 12 1 -0.000558126 0.000145658 0.000097661 13 1 0.000042118 0.000446957 -0.000055341 14 1 0.000040869 -0.000447089 -0.000054924 15 6 -0.000287737 -0.000288847 0.000528588 16 1 0.000256560 0.000419814 -0.000249948 17 6 -0.000298203 0.000295648 0.000538648 18 1 0.000258192 -0.000420450 -0.000250238 19 8 0.000159739 0.000049875 -0.000041313 20 8 0.000158207 -0.000070262 -0.000041358 21 6 -0.000173819 0.000011704 -0.000283035 22 1 -0.000246263 -0.000000607 -0.000092886 23 1 -0.000210945 0.000002951 -0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558126 RMS 0.000271595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000581839 RMS 0.000147336 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 --- -0.02852 0.00048 0.00204 0.00261 0.00316 Eigenvalues --- 0.00512 0.00844 0.01275 0.01407 0.01458 Eigenvalues --- 0.01612 0.01635 0.01912 0.02006 0.02558 Eigenvalues --- 0.02828 0.03233 0.03252 0.03525 0.03662 Eigenvalues --- 0.03886 0.03987 0.04422 0.04948 0.05135 Eigenvalues --- 0.05647 0.05957 0.06985 0.07216 0.08434 Eigenvalues --- 0.08965 0.09799 0.10305 0.11063 0.11541 Eigenvalues --- 0.11841 0.12357 0.13157 0.14712 0.17367 Eigenvalues --- 0.22049 0.23188 0.24482 0.26660 0.28128 Eigenvalues --- 0.29675 0.29824 0.31213 0.32638 0.32671 Eigenvalues --- 0.32893 0.33215 0.34526 0.35212 0.35505 Eigenvalues --- 0.35516 0.35646 0.35940 0.36102 0.40493 Eigenvalues --- 0.42011 0.42941 0.43962 Eigenvectors required to have negative eigenvalues: R10 R6 D78 D80 D83 1 0.54419 0.54409 0.15976 -0.15974 -0.14238 D90 D29 D1 D35 D13 1 0.14235 -0.12505 0.12503 0.11879 -0.11878 RFO step: Lambda0=4.268320988D-06 Lambda=-1.66381519D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142806 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61365 0.00025 0.00000 -0.00059 -0.00059 2.61306 R2 2.66572 0.00014 0.00000 0.00150 0.00150 2.66722 R3 2.05285 0.00052 0.00000 0.00142 0.00142 2.05428 R4 2.86171 0.00024 0.00000 0.00053 0.00053 2.86224 R5 2.05651 0.00045 0.00000 0.00126 0.00126 2.05777 R6 4.34182 -0.00015 0.00000 0.00646 0.00646 4.34827 R7 2.61367 0.00025 0.00000 -0.00061 -0.00061 2.61306 R8 2.86173 0.00024 0.00000 0.00051 0.00051 2.86224 R9 2.05651 0.00045 0.00000 0.00126 0.00126 2.05777 R10 4.34134 -0.00014 0.00000 0.00695 0.00695 4.34828 R11 2.05285 0.00052 0.00000 0.00143 0.00143 2.05428 R12 2.07396 0.00053 0.00000 0.00156 0.00156 2.07552 R13 2.07458 0.00058 0.00000 0.00170 0.00170 2.07628 R14 2.94249 0.00027 0.00000 0.00106 0.00106 2.94355 R15 4.41763 -0.00003 0.00000 0.00431 0.00431 4.42194 R16 2.07396 0.00053 0.00000 0.00156 0.00156 2.07552 R17 2.07457 0.00058 0.00000 0.00171 0.00171 2.07628 R18 4.41741 -0.00003 0.00000 0.00452 0.00452 4.42193 R19 2.04265 0.00035 0.00000 0.00090 0.00090 2.04355 R20 2.61518 0.00016 0.00000 -0.00093 -0.00093 2.61425 R21 2.63215 -0.00023 0.00000 -0.00003 -0.00003 2.63212 R22 2.04264 0.00035 0.00000 0.00091 0.00091 2.04355 R23 2.63210 -0.00022 0.00000 0.00002 0.00002 2.63212 R24 2.68511 -0.00026 0.00000 -0.00071 -0.00071 2.68440 R25 2.68505 -0.00024 0.00000 -0.00065 -0.00065 2.68440 R26 2.06702 -0.00015 0.00000 -0.00047 -0.00047 2.06655 R27 2.08770 -0.00016 0.00000 -0.00044 -0.00044 2.08725 A1 2.06881 -0.00003 0.00000 0.00012 0.00012 2.06893 A2 2.09656 0.00004 0.00000 0.00013 0.00012 2.09668 A3 2.09084 -0.00002 0.00000 -0.00059 -0.00059 2.09024 A4 2.10506 0.00006 0.00000 0.00101 0.00101 2.10607 A5 2.07653 -0.00002 0.00000 0.00042 0.00042 2.07695 A6 1.69924 0.00001 0.00000 -0.00074 -0.00074 1.69850 A7 2.02402 -0.00004 0.00000 -0.00034 -0.00034 2.02368 A8 1.64501 -0.00001 0.00000 -0.00107 -0.00107 1.64394 A9 1.73709 0.00001 0.00000 -0.00082 -0.00082 1.73626 A10 2.10504 0.00006 0.00000 0.00102 0.00102 2.10607 A11 2.07651 -0.00002 0.00000 0.00044 0.00043 2.07695 A12 1.69932 0.00001 0.00000 -0.00082 -0.00082 1.69850 A13 2.02400 -0.00004 0.00000 -0.00031 -0.00031 2.02368 A14 1.64506 -0.00001 0.00000 -0.00113 -0.00112 1.64394 A15 1.73708 0.00000 0.00000 -0.00081 -0.00081 1.73626 A16 2.06878 -0.00003 0.00000 0.00015 0.00015 2.06893 A17 2.09085 -0.00002 0.00000 -0.00060 -0.00060 2.09024 A18 2.09656 0.00004 0.00000 0.00012 0.00012 2.09668 A19 1.92308 -0.00004 0.00000 -0.00034 -0.00034 1.92274 A20 1.88514 0.00007 0.00000 0.00083 0.00083 1.88597 A21 1.96916 -0.00004 0.00000 0.00002 0.00002 1.96917 A22 1.83810 -0.00001 0.00000 0.00015 0.00015 1.83825 A23 1.93715 0.00003 0.00000 -0.00048 -0.00048 1.93667 A24 1.90574 -0.00002 0.00000 -0.00012 -0.00012 1.90562 A25 1.77104 -0.00004 0.00000 0.00207 0.00206 1.77311 A26 1.96916 -0.00004 0.00000 0.00002 0.00002 1.96917 A27 1.92307 -0.00004 0.00000 -0.00033 -0.00033 1.92274 A28 1.88515 0.00007 0.00000 0.00082 0.00082 1.88597 A29 1.93714 0.00003 0.00000 -0.00047 -0.00047 1.93667 A30 1.90575 -0.00002 0.00000 -0.00013 -0.00013 1.90562 A31 1.83810 -0.00001 0.00000 0.00014 0.00014 1.83825 A32 1.77110 -0.00004 0.00000 0.00201 0.00201 1.77311 A33 1.54507 0.00008 0.00000 0.00097 0.00097 1.54603 A34 1.86861 0.00002 0.00000 -0.00023 -0.00023 1.86838 A35 1.78659 -0.00004 0.00000 -0.00174 -0.00174 1.78485 A36 2.21777 0.00006 0.00000 0.00312 0.00312 2.22089 A37 2.03563 -0.00015 0.00000 -0.00298 -0.00298 2.03264 A38 1.90138 0.00004 0.00000 0.00018 0.00018 1.90156 A39 1.81866 -0.00006 0.00000 -0.00323 -0.00323 1.81543 A40 1.86851 0.00002 0.00000 -0.00012 -0.00012 1.86838 A41 1.54501 0.00008 0.00000 0.00103 0.00102 1.54604 A42 1.78651 -0.00004 0.00000 -0.00166 -0.00166 1.78485 A43 2.21784 0.00006 0.00000 0.00304 0.00304 2.22088 A44 1.90139 0.00004 0.00000 0.00017 0.00017 1.90156 A45 2.03568 -0.00015 0.00000 -0.00304 -0.00304 2.03264 A46 1.81877 -0.00006 0.00000 -0.00334 -0.00334 1.81543 A47 1.84813 -0.00023 0.00000 -0.00092 -0.00092 1.84722 A48 1.84816 -0.00024 0.00000 -0.00094 -0.00094 1.84722 A49 1.87196 0.00038 0.00000 0.00064 0.00064 1.87261 A50 1.91298 -0.00018 0.00000 -0.00078 -0.00078 1.91220 A51 1.91837 -0.00011 0.00000 -0.00042 -0.00042 1.91795 A52 1.91300 -0.00018 0.00000 -0.00079 -0.00079 1.91220 A53 1.91835 -0.00010 0.00000 -0.00040 -0.00040 1.91795 A54 1.92834 0.00018 0.00000 0.00171 0.00171 1.93004 D1 -0.58314 -0.00003 0.00000 0.00216 0.00217 -0.58097 D2 2.98787 -0.00002 0.00000 -0.00062 -0.00062 2.98724 D3 1.15166 -0.00002 0.00000 0.00068 0.00068 1.15234 D4 2.80637 0.00001 0.00000 0.00381 0.00381 2.81017 D5 0.09419 0.00002 0.00000 0.00102 0.00102 0.09521 D6 -1.74202 0.00002 0.00000 0.00232 0.00232 -1.73970 D7 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D8 -2.89453 0.00003 0.00000 0.00155 0.00155 -2.89298 D9 2.89443 -0.00003 0.00000 -0.00145 -0.00145 2.89298 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.72845 0.00002 0.00000 -0.00301 -0.00301 2.72544 D12 -1.55552 0.00003 0.00000 -0.00255 -0.00255 -1.55807 D13 0.55262 0.00003 0.00000 -0.00212 -0.00212 0.55049 D14 -0.83026 0.00000 0.00000 -0.00013 -0.00013 -0.83039 D15 1.16896 0.00001 0.00000 0.00032 0.00032 1.16928 D16 -3.00609 0.00002 0.00000 0.00075 0.00075 -3.00534 D17 0.96320 0.00000 0.00000 -0.00167 -0.00167 0.96153 D18 2.96242 0.00001 0.00000 -0.00122 -0.00122 2.96121 D19 -1.21263 0.00001 0.00000 -0.00079 -0.00079 -1.21342 D20 -0.99619 -0.00002 0.00000 -0.00032 -0.00032 -0.99651 D21 3.04380 -0.00012 0.00000 -0.00392 -0.00392 3.03988 D22 1.00236 0.00002 0.00000 -0.00091 -0.00091 1.00146 D23 1.12668 0.00004 0.00000 0.00038 0.00038 1.12706 D24 -1.11652 -0.00006 0.00000 -0.00322 -0.00322 -1.11974 D25 3.12523 0.00008 0.00000 -0.00020 -0.00020 3.12503 D26 -3.11030 0.00000 0.00000 -0.00035 -0.00035 -3.11065 D27 0.92968 -0.00010 0.00000 -0.00395 -0.00395 0.92573 D28 -1.11175 0.00004 0.00000 -0.00094 -0.00093 -1.11269 D29 0.58324 0.00003 0.00000 -0.00227 -0.00227 0.58097 D30 -2.80634 -0.00001 0.00000 -0.00384 -0.00384 -2.81018 D31 -2.98792 0.00002 0.00000 0.00067 0.00067 -2.98724 D32 -0.09430 -0.00002 0.00000 -0.00090 -0.00090 -0.09520 D33 -1.15168 0.00002 0.00000 -0.00066 -0.00066 -1.15234 D34 1.74193 -0.00002 0.00000 -0.00223 -0.00223 1.73970 D35 -0.55259 -0.00003 0.00000 0.00210 0.00210 -0.55048 D36 -2.72840 -0.00001 0.00000 0.00296 0.00296 -2.72543 D37 1.55557 -0.00003 0.00000 0.00251 0.00251 1.55808 D38 3.00626 -0.00002 0.00000 -0.00092 -0.00092 3.00534 D39 0.83045 0.00000 0.00000 -0.00006 -0.00006 0.83039 D40 -1.16877 -0.00001 0.00000 -0.00051 -0.00051 -1.16928 D41 1.21279 -0.00001 0.00000 0.00064 0.00064 1.21342 D42 -0.96303 0.00000 0.00000 0.00150 0.00150 -0.96153 D43 -2.96225 -0.00001 0.00000 0.00105 0.00105 -2.96120 D44 -3.04371 0.00012 0.00000 0.00384 0.00384 -3.03987 D45 0.99631 0.00002 0.00000 0.00020 0.00020 0.99651 D46 -1.00231 -0.00002 0.00000 0.00086 0.00086 -1.00145 D47 1.11659 0.00006 0.00000 0.00315 0.00315 1.11974 D48 -1.12657 -0.00004 0.00000 -0.00049 -0.00048 -1.12706 D49 -3.12519 -0.00007 0.00000 0.00017 0.00017 -3.12502 D50 -0.92959 0.00010 0.00000 0.00387 0.00387 -0.92573 D51 3.11043 0.00000 0.00000 0.00023 0.00023 3.11066 D52 1.11181 -0.00004 0.00000 0.00088 0.00088 1.11269 D53 -0.62095 0.00006 0.00000 0.00115 0.00115 -0.61979 D54 -2.64983 0.00000 0.00000 0.00027 0.00027 -2.64956 D55 1.57314 0.00001 0.00000 0.00057 0.00057 1.57371 D56 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D57 2.16806 -0.00005 0.00000 -0.00075 -0.00075 2.16731 D58 -2.09640 -0.00005 0.00000 -0.00092 -0.00092 -2.09732 D59 -2.16817 0.00005 0.00000 0.00085 0.00085 -2.16732 D60 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D61 2.01866 0.00000 0.00000 -0.00011 -0.00011 2.01855 D62 2.09630 0.00005 0.00000 0.00101 0.00101 2.09731 D63 -2.01878 0.00000 0.00000 0.00022 0.00022 -2.01856 D64 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D65 -0.33799 -0.00001 0.00000 -0.00350 -0.00351 -0.34149 D66 0.62070 -0.00006 0.00000 -0.00091 -0.00091 0.61979 D67 -1.57338 -0.00001 0.00000 -0.00034 -0.00034 -1.57372 D68 2.64958 0.00000 0.00000 -0.00002 -0.00002 2.64956 D69 0.33820 0.00001 0.00000 0.00330 0.00330 0.34150 D70 -0.64621 -0.00009 0.00000 -0.00137 -0.00137 -0.64758 D71 1.28048 0.00002 0.00000 -0.00010 -0.00009 1.28039 D72 -2.44572 -0.00007 0.00000 0.00037 0.00037 -2.44535 D73 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D74 1.77008 0.00016 0.00000 0.00275 0.00275 1.77283 D75 -1.91992 0.00002 0.00000 0.00195 0.00195 -1.91796 D76 -1.77033 -0.00016 0.00000 -0.00250 -0.00250 -1.77283 D77 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D78 2.59300 -0.00014 0.00000 -0.00060 -0.00060 2.59240 D79 1.91993 -0.00002 0.00000 -0.00197 -0.00197 1.91796 D80 -2.59311 0.00014 0.00000 0.00071 0.00072 -2.59240 D81 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D82 2.16017 0.00000 0.00000 0.00048 0.00048 2.16065 D83 -2.47167 0.00004 0.00000 -0.00009 -0.00009 -2.47176 D84 0.18567 -0.00002 0.00000 0.00148 0.00148 0.18715 D85 0.64609 0.00009 0.00000 0.00149 0.00148 0.64758 D86 -1.28044 -0.00002 0.00000 0.00005 0.00005 -1.28040 D87 2.44548 0.00007 0.00000 -0.00013 -0.00013 2.44534 D88 -2.16015 0.00000 0.00000 -0.00050 -0.00050 -2.16065 D89 -0.18580 0.00002 0.00000 -0.00135 -0.00135 -0.18715 D90 2.47178 -0.00004 0.00000 -0.00003 -0.00003 2.47175 D91 -0.29895 -0.00004 0.00000 -0.00247 -0.00247 -0.30142 D92 -2.37455 0.00004 0.00000 -0.00146 -0.00146 -2.37601 D93 1.78608 0.00000 0.00000 -0.00281 -0.00281 1.78327 D94 0.29900 0.00004 0.00000 0.00242 0.00242 0.30142 D95 2.37459 -0.00004 0.00000 0.00142 0.00142 2.37601 D96 -1.78605 0.00000 0.00000 0.00277 0.00277 -1.78327 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006365 0.001800 NO RMS Displacement 0.001428 0.001200 NO Predicted change in Energy=-6.184590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826765 0.138933 0.000712 2 6 0 -2.116307 -0.521707 -1.179027 3 6 0 -2.116232 2.211071 -1.178968 4 6 0 -1.826726 1.550364 0.000742 5 1 0 -1.383264 -0.400722 0.833666 6 1 0 -1.383196 2.089960 0.833719 7 6 0 -3.096478 0.065901 -2.173052 8 1 0 -2.896862 -0.327023 -3.179068 9 1 0 -4.101456 -0.295118 -1.914452 10 6 0 -3.096432 1.623560 -2.173022 11 1 0 -2.896787 2.016512 -3.179021 12 1 0 -4.101390 1.984629 -1.914414 13 1 0 -1.977371 3.290013 -1.227576 14 1 0 -1.977508 -1.600654 -1.227680 15 6 0 -0.257963 1.536353 -2.356360 16 1 0 -0.563378 2.190908 -3.161165 17 6 0 -0.258005 0.152951 -2.356390 18 1 0 -0.563459 -0.501548 -3.161226 19 8 0 0.783654 1.988650 -1.549815 20 8 0 0.783585 -0.299445 -1.549866 21 6 0 1.573996 0.844572 -1.259426 22 1 0 1.842531 0.844541 -0.199339 23 1 0 2.480996 0.844559 -1.889767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 2.732778 0.000000 4 C 1.411431 2.401914 1.382774 0.000000 5 H 1.087076 2.145442 3.377781 2.167293 0.000000 6 H 2.167293 3.377781 2.145442 1.087076 2.490682 7 C 2.518483 1.514630 2.559461 2.922547 3.491875 8 H 3.387214 2.155767 3.324411 3.844602 4.289340 9 H 3.005075 2.129087 3.280707 3.499739 3.866766 10 C 2.922548 2.559461 1.514630 2.518483 4.009094 11 H 3.844600 3.324407 2.155767 3.387213 4.922949 12 H 3.499746 3.280712 2.129087 3.005080 4.542032 13 H 3.385361 3.814560 1.088926 2.134908 4.268864 14 H 2.134908 1.088926 3.814560 3.385361 2.458070 15 C 3.157485 3.012502 2.301013 2.831456 3.898055 16 H 3.975451 3.701181 2.518107 3.464678 4.831918 17 C 2.831454 2.301007 3.012505 3.157486 3.427714 18 H 3.464680 2.518106 3.701183 3.975453 4.079388 19 O 3.555260 3.853460 2.931951 3.067638 4.010688 20 O 3.067637 2.931944 3.853466 3.555265 3.222843 21 C 3.694732 3.935926 3.935933 3.694736 3.831080 22 H 3.741876 4.301026 4.301033 3.741880 3.608813 23 H 4.756955 4.848405 4.848412 4.756959 4.888795 6 7 8 9 10 6 H 0.000000 7 C 4.009093 0.000000 8 H 4.922951 1.098319 0.000000 9 H 4.542024 1.098722 1.746802 0.000000 10 C 3.491876 1.557659 2.203800 2.181343 0.000000 11 H 4.289340 2.203800 2.343535 2.897239 1.098319 12 H 3.866770 2.181343 2.897235 2.279747 1.098722 13 H 2.458070 3.541359 4.211500 4.223352 2.218835 14 H 4.268864 2.218835 2.505047 2.585969 3.541359 15 C 3.427716 3.202031 3.333588 4.280422 2.845721 16 H 4.079386 3.450886 3.432993 4.500290 2.777530 17 C 3.898058 2.845720 2.805483 3.894636 3.202028 18 H 4.831922 2.777530 2.339989 3.756925 3.450882 19 O 3.222846 4.375022 4.643598 5.404892 3.946739 20 O 4.010695 3.946737 4.025015 4.898630 4.375021 21 C 3.831087 4.822278 5.004621 5.825694 4.822279 22 H 3.608822 5.375466 5.719545 6.290582 5.375468 23 H 4.888801 5.638686 5.652987 6.680431 5.638686 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505048 2.585968 0.000000 14 H 4.211496 4.223356 4.890667 0.000000 15 C 2.805480 3.894638 2.702932 3.751209 0.000000 16 H 2.339984 3.756923 2.635560 4.484871 1.081402 17 C 3.333579 4.280420 3.751213 2.702926 1.383402 18 H 3.432981 4.500286 4.484873 2.635559 2.212279 19 O 4.025013 4.898633 3.069307 4.539922 1.392858 20 O 4.643591 5.404894 4.539930 3.069297 2.259515 21 C 5.004616 5.825697 4.312007 4.311997 2.244526 22 H 5.719541 6.290587 4.650727 4.650716 3.089242 23 H 5.652981 6.680433 5.127941 5.127932 2.863247 16 17 18 19 20 16 H 0.000000 17 C 2.212280 0.000000 18 H 2.692456 1.081403 0.000000 19 O 2.109941 2.259515 3.257675 0.000000 20 O 3.257676 1.392858 2.109942 2.288096 0.000000 21 C 3.161898 2.244526 3.161897 1.420521 1.420521 22 H 4.046420 3.089242 4.046420 2.062521 2.062521 23 H 3.563331 2.863248 3.563330 2.074966 2.074966 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813623 -0.705712 1.466756 2 6 0 -1.102823 -1.366389 0.286954 3 6 0 -1.102831 1.366390 0.286949 4 6 0 -0.813627 0.705719 1.466754 5 1 0 -0.370333 -1.245335 2.299844 6 1 0 -0.370340 1.245347 2.299840 7 6 0 -2.082741 -0.778833 -0.707352 8 1 0 -1.882838 -1.171775 -1.713304 9 1 0 -3.087778 -1.139877 -0.449018 10 6 0 -2.082742 0.778826 -0.707358 11 1 0 -1.882834 1.171760 -1.713312 12 1 0 -3.087782 1.139870 -0.449033 13 1 0 -0.963990 2.445334 0.238355 14 1 0 -0.963978 -2.445333 0.238364 15 6 0 0.755780 0.691700 -0.889920 16 1 0 0.450564 1.346227 -1.694823 17 6 0 0.755779 -0.691701 -0.889918 18 1 0 0.450565 -1.346229 -1.694822 19 8 0 1.797163 1.144048 -0.083101 20 8 0 1.797164 -1.144047 -0.083099 21 6 0 2.587460 0.000001 0.207530 22 1 0 2.855706 0.000002 1.267690 23 1 0 3.494633 0.000001 -0.422563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534296 0.9990732 0.9274467 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486025487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\12121212121tsendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000111 -0.000013 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586539 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001063 0.000000678 -0.000000090 2 6 0.000000900 0.000000830 -0.000001519 3 6 0.000000934 -0.000000829 -0.000001620 4 6 -0.000001031 -0.000000697 -0.000000005 5 1 -0.000001032 -0.000000554 0.000000915 6 1 -0.000001028 0.000000552 0.000000914 7 6 0.000000903 0.000000177 0.000000115 8 1 0.000001242 -0.000000491 -0.000002328 9 1 -0.000001096 -0.000000599 -0.000001355 10 6 0.000000926 -0.000000198 0.000000125 11 1 0.000001244 0.000000515 -0.000002328 12 1 -0.000001100 0.000000593 -0.000001346 13 1 -0.000000123 0.000000957 -0.000000463 14 1 -0.000000114 -0.000000954 -0.000000471 15 6 -0.000002056 0.000001729 0.000001292 16 1 0.000002182 0.000000112 -0.000000762 17 6 -0.000002020 -0.000001692 0.000001201 18 1 0.000002159 -0.000000148 -0.000000703 19 8 0.000000315 0.000000381 0.000001295 20 8 0.000000337 -0.000000347 0.000001275 21 6 -0.000000008 -0.000000005 0.000002052 22 1 -0.000000611 -0.000000004 0.000001986 23 1 0.000000140 -0.000000007 0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002328 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001565 RMS 0.000000392 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02843 0.00048 0.00204 0.00261 0.00316 Eigenvalues --- 0.00512 0.00844 0.01274 0.01407 0.01459 Eigenvalues --- 0.01612 0.01635 0.01912 0.02004 0.02558 Eigenvalues --- 0.02828 0.03233 0.03252 0.03525 0.03662 Eigenvalues --- 0.03886 0.03987 0.04422 0.04948 0.05135 Eigenvalues --- 0.05647 0.05957 0.06985 0.07216 0.08434 Eigenvalues --- 0.08965 0.09799 0.10305 0.11063 0.11541 Eigenvalues --- 0.11841 0.12357 0.13157 0.14712 0.17367 Eigenvalues --- 0.22049 0.23188 0.24482 0.26660 0.28128 Eigenvalues --- 0.29675 0.29823 0.31213 0.32638 0.32671 Eigenvalues --- 0.32891 0.33214 0.34526 0.35212 0.35505 Eigenvalues --- 0.35516 0.35644 0.35940 0.36101 0.40493 Eigenvalues --- 0.42011 0.42941 0.43961 Eigenvectors required to have negative eigenvalues: R10 R6 D80 D78 D90 1 0.54419 0.54419 -0.16010 0.16009 0.14224 D83 D29 D1 D35 D13 1 -0.14223 -0.12505 0.12505 0.11881 -0.11879 RFO step: Lambda0=1.280579132D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000873 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 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42194 0.00000 0.00000 0.00005 0.00005 4.42199 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 4.42193 0.00000 0.00000 0.00006 0.00006 4.42199 R19 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R25 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R26 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A9 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A10 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A13 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A15 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A26 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A31 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A32 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A33 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A34 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A35 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A36 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A37 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A38 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A39 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A40 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A41 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A42 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A43 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A44 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A45 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A46 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A47 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A48 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A49 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A51 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A52 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A53 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A54 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D4 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D5 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D6 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D9 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.72544 0.00000 0.00000 -0.00002 -0.00002 2.72543 D12 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D13 0.55049 0.00000 0.00000 -0.00002 -0.00002 0.55048 D14 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D15 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D16 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D17 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D18 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D19 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D20 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D21 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D22 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D23 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D24 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D25 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D26 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D29 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D30 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D31 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D32 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D33 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D34 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D35 -0.55048 0.00000 0.00000 0.00001 0.00001 -0.55048 D36 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72543 D37 1.55808 0.00000 0.00000 0.00001 0.00001 1.55809 D38 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D39 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D40 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D41 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D42 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D43 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D44 -3.03987 0.00000 0.00000 0.00001 0.00001 -3.03987 D45 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D46 -1.00145 0.00000 0.00000 0.00001 0.00001 -1.00145 D47 1.11974 0.00000 0.00000 0.00001 0.00001 1.11975 D48 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D49 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D50 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D51 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D52 1.11269 0.00000 0.00000 0.00001 0.00001 1.11270 D53 -0.61979 0.00000 0.00000 0.00000 0.00000 -0.61980 D54 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D55 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D58 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D59 -2.16732 0.00000 0.00000 0.00001 0.00001 -2.16732 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D62 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D63 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -0.34149 0.00000 0.00000 0.00000 0.00000 -0.34149 D66 0.61979 0.00000 0.00000 0.00001 0.00001 0.61980 D67 -1.57372 0.00000 0.00000 0.00001 0.00001 -1.57371 D68 2.64956 0.00000 0.00000 0.00001 0.00001 2.64956 D69 0.34150 0.00000 0.00000 -0.00001 -0.00001 0.34149 D70 -0.64758 0.00000 0.00000 0.00001 0.00001 -0.64757 D71 1.28039 0.00000 0.00000 0.00002 0.00002 1.28041 D72 -2.44535 0.00000 0.00000 0.00002 0.00002 -2.44533 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.77283 0.00000 0.00000 0.00002 0.00002 1.77285 D75 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D76 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 D79 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D80 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.16065 0.00000 0.00000 0.00001 0.00001 2.16065 D83 -2.47176 0.00000 0.00000 0.00002 0.00002 -2.47174 D84 0.18715 0.00000 0.00000 0.00001 0.00001 0.18717 D85 0.64758 0.00000 0.00000 0.00000 0.00000 0.64757 D86 -1.28040 0.00000 0.00000 -0.00001 -0.00001 -1.28041 D87 2.44534 0.00000 0.00000 -0.00001 -0.00001 2.44533 D88 -2.16065 0.00000 0.00000 -0.00001 -0.00001 -2.16065 D89 -0.18715 0.00000 0.00000 -0.00002 -0.00002 -0.18717 D90 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D91 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D92 -2.37601 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D93 1.78327 0.00000 0.00000 -0.00003 -0.00003 1.78325 D94 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D95 2.37601 0.00000 0.00000 0.00003 0.00003 2.37604 D96 -1.78327 0.00000 0.00000 0.00003 0.00003 -1.78325 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.458289D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.301 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(8,18) 2.34 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,16) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6687 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0004 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3168 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9485 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1908 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4805 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6688 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0004 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3167 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9485 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1907 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4806 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5411 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1648 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0581 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3238 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.184 -DE/DX = 0.0 ! ! A25 A(7,8,18) 101.5916 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.8253 -DE/DX = 0.0 ! ! A27 A(3,10,11) 110.1648 -DE/DX = 0.0 ! ! A28 A(3,10,12) 108.0582 -DE/DX = 0.0 ! ! A29 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.184 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.3238 -DE/DX = 0.0 ! ! A32 A(10,11,16) 101.5918 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.5811 -DE/DX = 0.0 ! ! A34 A(3,15,17) 107.0504 -DE/DX = 0.0 ! ! A35 A(3,15,19) 102.2644 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.2474 -DE/DX = 0.0 ! ! A37 A(16,15,19) 116.4619 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9511 -DE/DX = 0.0 ! ! A39 A(11,16,15) 104.0164 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.0505 -DE/DX = 0.0 ! ! A41 A(2,17,18) 88.5814 -DE/DX = 0.0 ! ! A42 A(2,17,20) 102.2643 -DE/DX = 0.0 ! ! A43 A(15,17,18) 127.2473 -DE/DX = 0.0 ! ! A44 A(15,17,20) 108.9511 -DE/DX = 0.0 ! ! A45 A(18,17,20) 116.4619 -DE/DX = 0.0 ! ! A46 A(8,18,17) 104.0164 -DE/DX = 0.0 ! ! A47 A(15,19,21) 105.8377 -DE/DX = 0.0 ! ! A48 A(17,20,21) 105.8377 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.5611 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.8905 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.5611 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.8905 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2874 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1564 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0242 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0111 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4549 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6773 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7556 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7555 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1564 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2708 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5409 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5777 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9951 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1932 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0918 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6646 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5237 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0956 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1721 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3794 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5759 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1564 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0508 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2273 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0405 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7523 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2872 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0112 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1563 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4548 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0241 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6774 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5404 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1559 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2713 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1935 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.578 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9948 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.524 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0915 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6643 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1719 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0959 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3791 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1566 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5757 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0506 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0402 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2275 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7526 -DE/DX = 0.0 ! ! D53 D(2,7,8,18) -35.5116 -DE/DX = 0.0 ! ! D54 D(9,7,8,18) -151.8085 -DE/DX = 0.0 ! ! D55 D(10,7,8,18) 90.167 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) -0.0003 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 124.1778 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -120.1677 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -124.1785 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) -0.0003 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 115.6541 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 120.1671 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -115.6548 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) -0.0004 -DE/DX = 0.0 ! ! D65 D(7,8,18,17) -19.566 -DE/DX = 0.0 ! ! D66 D(3,10,11,16) 35.5114 -DE/DX = 0.0 ! ! D67 D(7,10,11,16) -90.1672 -DE/DX = 0.0 ! ! D68 D(12,10,11,16) 151.8083 -DE/DX = 0.0 ! ! D69 D(10,11,16,15) 19.5666 -DE/DX = 0.0 ! ! D70 D(3,15,16,11) -37.1037 -DE/DX = 0.0 ! ! D71 D(17,15,16,11) 73.3607 -DE/DX = 0.0 ! ! D72 D(19,15,16,11) -140.1081 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0001 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 101.5756 -DE/DX = 0.0 ! ! D75 D(3,15,17,20) -109.8911 -DE/DX = 0.0 ! ! D76 D(16,15,17,2) -101.5755 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) 0.0002 -DE/DX = 0.0 ! ! D78 D(16,15,17,20) 148.5335 -DE/DX = 0.0 ! ! D79 D(19,15,17,2) 109.8909 -DE/DX = 0.0 ! ! D80 D(19,15,17,18) -148.5334 -DE/DX = 0.0 ! ! D81 D(19,15,17,20) -0.0001 -DE/DX = 0.0 ! ! D82 D(3,15,19,21) 123.796 -DE/DX = 0.0 ! ! D83 D(16,15,19,21) -141.6213 -DE/DX = 0.0 ! ! D84 D(17,15,19,21) 10.7232 -DE/DX = 0.0 ! ! D85 D(2,17,18,8) 37.1034 -DE/DX = 0.0 ! ! D86 D(15,17,18,8) -73.3613 -DE/DX = 0.0 ! ! D87 D(20,17,18,8) 140.1078 -DE/DX = 0.0 ! ! D88 D(2,17,20,21) -123.796 -DE/DX = 0.0 ! ! D89 D(15,17,20,21) -10.723 -DE/DX = 0.0 ! ! D90 D(18,17,20,21) 141.6211 -DE/DX = 0.0 ! ! D91 D(15,19,21,20) -17.2699 -DE/DX = 0.0 ! ! D92 D(15,19,21,22) -136.1355 -DE/DX = 0.0 ! ! D93 D(15,19,21,23) 102.174 -DE/DX = 0.0 ! ! D94 D(17,20,21,19) 17.2698 -DE/DX = 0.0 ! ! D95 D(17,20,21,22) 136.1354 -DE/DX = 0.0 ! ! D96 D(17,20,21,23) -102.1741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826765 0.138933 0.000712 2 6 0 -2.116307 -0.521707 -1.179027 3 6 0 -2.116232 2.211071 -1.178968 4 6 0 -1.826726 1.550364 0.000742 5 1 0 -1.383264 -0.400722 0.833666 6 1 0 -1.383196 2.089960 0.833719 7 6 0 -3.096478 0.065901 -2.173052 8 1 0 -2.896862 -0.327023 -3.179068 9 1 0 -4.101456 -0.295118 -1.914452 10 6 0 -3.096432 1.623560 -2.173022 11 1 0 -2.896787 2.016512 -3.179021 12 1 0 -4.101390 1.984629 -1.914414 13 1 0 -1.977371 3.290013 -1.227576 14 1 0 -1.977508 -1.600654 -1.227680 15 6 0 -0.257963 1.536353 -2.356360 16 1 0 -0.563378 2.190908 -3.161165 17 6 0 -0.258005 0.152951 -2.356390 18 1 0 -0.563459 -0.501548 -3.161226 19 8 0 0.783654 1.988650 -1.549815 20 8 0 0.783585 -0.299445 -1.549866 21 6 0 1.573996 0.844572 -1.259426 22 1 0 1.842531 0.844541 -0.199339 23 1 0 2.480996 0.844559 -1.889767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 2.732778 0.000000 4 C 1.411431 2.401914 1.382774 0.000000 5 H 1.087076 2.145442 3.377781 2.167293 0.000000 6 H 2.167293 3.377781 2.145442 1.087076 2.490682 7 C 2.518483 1.514630 2.559461 2.922547 3.491875 8 H 3.387214 2.155767 3.324411 3.844602 4.289340 9 H 3.005075 2.129087 3.280707 3.499739 3.866766 10 C 2.922548 2.559461 1.514630 2.518483 4.009094 11 H 3.844600 3.324407 2.155767 3.387213 4.922949 12 H 3.499746 3.280712 2.129087 3.005080 4.542032 13 H 3.385361 3.814560 1.088926 2.134908 4.268864 14 H 2.134908 1.088926 3.814560 3.385361 2.458070 15 C 3.157485 3.012502 2.301013 2.831456 3.898055 16 H 3.975451 3.701181 2.518107 3.464678 4.831918 17 C 2.831454 2.301007 3.012505 3.157486 3.427714 18 H 3.464680 2.518106 3.701183 3.975453 4.079388 19 O 3.555260 3.853460 2.931951 3.067638 4.010688 20 O 3.067637 2.931944 3.853466 3.555265 3.222843 21 C 3.694732 3.935926 3.935933 3.694736 3.831080 22 H 3.741876 4.301026 4.301033 3.741880 3.608813 23 H 4.756955 4.848405 4.848412 4.756959 4.888795 6 7 8 9 10 6 H 0.000000 7 C 4.009093 0.000000 8 H 4.922951 1.098319 0.000000 9 H 4.542024 1.098722 1.746802 0.000000 10 C 3.491876 1.557659 2.203800 2.181343 0.000000 11 H 4.289340 2.203800 2.343535 2.897239 1.098319 12 H 3.866770 2.181343 2.897235 2.279747 1.098722 13 H 2.458070 3.541359 4.211500 4.223352 2.218835 14 H 4.268864 2.218835 2.505047 2.585969 3.541359 15 C 3.427716 3.202031 3.333588 4.280422 2.845721 16 H 4.079386 3.450886 3.432993 4.500290 2.777530 17 C 3.898058 2.845720 2.805483 3.894636 3.202028 18 H 4.831922 2.777530 2.339989 3.756925 3.450882 19 O 3.222846 4.375022 4.643598 5.404892 3.946739 20 O 4.010695 3.946737 4.025015 4.898630 4.375021 21 C 3.831087 4.822278 5.004621 5.825694 4.822279 22 H 3.608822 5.375466 5.719545 6.290582 5.375468 23 H 4.888801 5.638686 5.652987 6.680431 5.638686 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505048 2.585968 0.000000 14 H 4.211496 4.223356 4.890667 0.000000 15 C 2.805480 3.894638 2.702932 3.751209 0.000000 16 H 2.339984 3.756923 2.635560 4.484871 1.081402 17 C 3.333579 4.280420 3.751213 2.702926 1.383402 18 H 3.432981 4.500286 4.484873 2.635559 2.212279 19 O 4.025013 4.898633 3.069307 4.539922 1.392858 20 O 4.643591 5.404894 4.539930 3.069297 2.259515 21 C 5.004616 5.825697 4.312007 4.311997 2.244526 22 H 5.719541 6.290587 4.650727 4.650716 3.089242 23 H 5.652981 6.680433 5.127941 5.127932 2.863247 16 17 18 19 20 16 H 0.000000 17 C 2.212280 0.000000 18 H 2.692456 1.081403 0.000000 19 O 2.109941 2.259515 3.257675 0.000000 20 O 3.257676 1.392858 2.109942 2.288096 0.000000 21 C 3.161898 2.244526 3.161897 1.420521 1.420521 22 H 4.046420 3.089242 4.046420 2.062521 2.062521 23 H 3.563331 2.863248 3.563330 2.074966 2.074966 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813623 -0.705712 1.466756 2 6 0 -1.102823 -1.366389 0.286954 3 6 0 -1.102831 1.366390 0.286949 4 6 0 -0.813627 0.705719 1.466754 5 1 0 -0.370333 -1.245335 2.299844 6 1 0 -0.370340 1.245347 2.299840 7 6 0 -2.082741 -0.778833 -0.707352 8 1 0 -1.882838 -1.171775 -1.713304 9 1 0 -3.087778 -1.139877 -0.449018 10 6 0 -2.082742 0.778826 -0.707358 11 1 0 -1.882834 1.171760 -1.713312 12 1 0 -3.087782 1.139870 -0.449033 13 1 0 -0.963990 2.445334 0.238355 14 1 0 -0.963978 -2.445333 0.238364 15 6 0 0.755780 0.691700 -0.889920 16 1 0 0.450564 1.346227 -1.694823 17 6 0 0.755779 -0.691701 -0.889918 18 1 0 0.450565 -1.346229 -1.694822 19 8 0 1.797163 1.144048 -0.083101 20 8 0 1.797164 -1.144047 -0.083099 21 6 0 2.587460 0.000001 0.207530 22 1 0 2.855706 0.000002 1.267690 23 1 0 3.494633 0.000001 -0.422563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534296 0.9990732 0.9274467 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00003 0.00001 -0.00001 -0.00016 0.00014 2 2S -0.00008 0.00002 -0.00003 -0.00021 0.00032 3 2PX -0.00005 0.00004 -0.00004 -0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 5 2PZ 0.00002 -0.00002 -0.00004 0.00014 -0.00014 6 3S 0.00096 -0.00011 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-0.00660 0.00501 -0.00346 -0.01726 -0.00005 188 23 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 189 2S 0.00071 -0.02470 -0.00359 -0.00542 0.00050 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38992 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00450 0.00000 0.09811 187 2S -0.00120 0.01835 0.00137 0.00000 0.05859 188 23 H 1S -0.00180 0.03145 0.06349 0.00000 0.03566 189 2S -0.00075 0.01103 0.03863 0.00000 0.02491 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 187 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 188 23 H 1S 0.04236 0.02814 0.00000 0.01372 0.00400 189 2S 0.02201 0.01757 0.00000 0.00989 0.00634 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11188 0.15548 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04313 0.12518 0.21156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21533 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72574 20 2PZ 0.69717 21 3S 0.58679 22 3PX 0.33970 23 3PY 0.24543 24 3PZ 0.24618 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33970 38 3PY 0.24543 39 3PZ 0.24618 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40281 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00312 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99218 66 2S 0.68146 67 2PX 0.70886 68 2PY 0.68425 69 2PZ 0.71024 70 3S 0.58576 71 3PX 0.31162 72 3PY 0.27242 73 3PZ 0.30475 74 4XX 0.00442 75 4YY -0.00230 76 4ZZ 0.00462 77 4XY 0.00713 78 4XZ 0.00536 79 4YZ 0.00752 80 8 H 1S 0.53342 81 2S 0.33924 82 9 H 1S 0.52925 83 2S 0.32172 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70886 87 2PY 0.68425 88 2PZ 0.71024 89 3S 0.58576 90 3PX 0.31162 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00536 98 4YZ 0.00752 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53316 104 2S 0.34211 105 14 H 1S 0.53316 106 2S 0.34211 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64392 112 3S 0.48907 113 3PX 0.27372 114 3PY 0.17607 115 3PZ 0.24780 116 4XX -0.00674 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01211 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75457 128 2PZ 0.64392 129 3S 0.48907 130 3PX 0.27372 131 3PY 0.17607 132 3PZ 0.24780 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96624 145 2PZ 1.04402 146 3S 1.01131 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90462 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01131 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863743 0.567553 -0.040453 0.513847 0.366955 -0.050071 2 C 0.567553 4.996753 -0.023076 -0.040453 -0.049076 0.005863 3 C -0.040453 -0.023076 4.996752 0.567554 0.005863 -0.049076 4 C 0.513847 -0.040453 0.567554 4.863741 -0.050070 0.366955 5 H 0.366955 -0.049076 0.005863 -0.050070 0.612035 -0.007056 6 H -0.050071 0.005863 -0.049076 0.366955 -0.007056 0.612035 7 C -0.024796 0.371238 -0.035092 -0.030117 0.005622 -0.000116 8 H 0.003490 -0.037709 0.001629 0.000899 -0.000185 0.000016 9 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000002 10 C -0.030117 -0.035091 0.371239 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037709 0.003490 0.000016 -0.000185 12 H 0.001827 0.002205 -0.034289 -0.005806 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 14 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027140 -0.005099 0.108688 -0.014278 0.000247 0.000046 16 H 0.001155 0.001567 -0.025388 -0.000242 0.000012 -0.000105 17 C -0.014279 0.108689 -0.005099 -0.027140 0.000046 0.000247 18 H -0.000241 -0.025388 0.001567 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020446 0.001625 -0.000013 0.000455 20 O 0.001625 -0.020446 -0.000063 0.002495 0.000455 -0.000013 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005806 -0.030117 0.000899 0.001827 2 C 0.371238 -0.037709 -0.034289 -0.035091 0.001629 0.002205 3 C -0.035092 0.001629 0.002205 0.371239 -0.037709 -0.034289 4 C -0.030117 0.000899 0.001827 -0.024796 0.003490 -0.005806 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075083 0.356911 0.368642 0.329149 -0.028744 -0.035154 8 H 0.356911 0.625246 -0.043450 -0.028744 -0.011487 0.004711 9 H 0.368642 -0.043450 0.601473 -0.035154 0.004711 -0.010679 10 C 0.329149 -0.028744 -0.035154 5.075082 0.356911 0.368642 11 H -0.028744 -0.011487 0.004711 0.356911 0.625246 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368642 -0.043450 0.601473 13 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000542 14 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016332 -0.005289 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002066 0.007913 -0.000275 17 C -0.016332 -0.005289 0.002106 -0.008677 0.000464 0.000388 18 H -0.002066 0.007913 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038391 -0.027140 0.001155 -0.014279 -0.000241 2 C 0.000197 0.361728 -0.005099 0.001567 0.108689 -0.025388 3 C 0.361728 0.000197 0.108688 -0.025388 -0.005099 0.001567 4 C -0.038391 0.007059 -0.014278 -0.000242 -0.027140 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016332 -0.002066 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 9 H -0.000109 -0.000542 0.000388 0.000014 0.002106 -0.000275 10 C -0.053191 0.005215 -0.016332 -0.002066 -0.008677 0.000177 11 H -0.001211 -0.000165 -0.005289 0.007913 0.000464 -0.000511 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610156 -0.000003 -0.008926 0.000007 0.000944 -0.000045 14 H -0.000003 0.610156 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008926 0.000944 4.925825 0.363412 0.511379 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566952 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511379 -0.045551 4.925827 0.363411 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363411 0.566952 19 O 0.000694 -0.000014 0.232651 -0.034866 -0.040897 0.002095 20 O -0.000014 0.000694 -0.040897 0.002095 0.232651 -0.034866 21 C -0.000074 -0.000074 -0.062514 0.005511 -0.062514 0.005511 22 H 0.000003 0.000003 0.005086 -0.000316 0.005086 -0.000316 23 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000721 19 20 21 22 23 1 C 0.002495 0.001625 0.002094 -0.000027 0.000173 2 C -0.000063 -0.020446 0.001062 0.000223 -0.000104 3 C -0.020446 -0.000063 0.001062 0.000223 -0.000104 4 C 0.001625 0.002495 0.002093 -0.000027 0.000173 5 H -0.000013 0.000455 0.000109 0.000088 0.000002 6 H 0.000455 -0.000013 0.000109 0.000088 0.000002 7 C 0.000172 0.000367 0.000003 -0.000003 0.000003 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 -0.000003 0.000003 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 14 H -0.000014 0.000694 -0.000074 0.000003 0.000000 15 C 0.232651 -0.040897 -0.062514 0.005086 0.005053 16 H -0.034866 0.002095 0.005511 -0.000316 0.000721 17 C -0.040897 0.232651 -0.062514 0.005086 0.005053 18 H 0.002095 -0.034866 0.005511 -0.000316 0.000721 19 O 8.198868 -0.046016 0.265670 -0.034082 -0.050471 20 O -0.046016 8.198869 0.265670 -0.034082 -0.050471 21 C 0.265670 0.265670 4.653399 0.370048 0.344925 22 H -0.034082 -0.034082 0.370048 0.603077 -0.067647 23 H -0.050471 -0.050471 0.344925 -0.067647 0.685953 Mulliken charges: 1 1 C -0.101593 2 C -0.147911 3 C -0.147911 4 C -0.101593 5 H 0.123298 6 H 0.123298 7 C -0.278294 8 H 0.127345 9 H 0.149027 10 C -0.278294 11 H 0.127345 12 H 0.149027 13 H 0.124724 14 H 0.124724 15 C 0.078413 16 H 0.160070 17 C 0.078412 18 H 0.160069 19 O -0.478337 20 O -0.478338 21 C 0.207926 22 H 0.152578 23 H 0.126015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021704 2 C -0.023187 3 C -0.023187 4 C 0.021705 7 C -0.001921 10 C -0.001922 15 C 0.238482 17 C 0.238481 19 O -0.478337 20 O -0.478338 21 C 0.486519 Electronic spatial extent (au): = 1485.1467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1439 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0000 ZZZ= -0.9039 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4500 XZZ= 11.0204 YZZ= 0.0000 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8766 YYYY= -453.5181 ZZZZ= -374.8194 XXXY= 0.0001 XXXZ= 18.8570 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0000 XXYY= -281.2176 XXZZ= -255.2232 YYZZ= -134.5002 XXYZ= 0.0000 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491486025487D+02 E-N=-2.463404972439D+03 KE= 4.958693266792D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168145 29.026418 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184998 15.891304 9 O -10.184983 15.885114 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783781 14 O -0.830584 1.393773 15 O -0.761100 1.732922 16 O -0.735994 1.473515 17 O -0.729959 1.511904 18 O -0.641462 1.871422 19 O -0.607851 1.696706 20 O -0.606735 1.505185 21 O -0.585296 1.405905 22 O -0.528810 1.344191 23 O -0.500669 1.235647 24 O -0.494694 0.988541 25 O -0.470844 1.372469 26 O -0.453096 1.129733 27 O -0.451443 1.558035 28 O -0.439882 1.455828 29 O -0.408474 1.373783 30 O -0.397518 1.222883 31 O -0.388484 1.335190 32 O -0.379531 1.738064 33 O -0.362683 1.577278 34 O -0.351211 2.030418 35 O -0.345828 1.372146 36 O -0.328503 2.080137 37 O -0.322521 1.474634 38 O -0.317248 1.376127 39 O -0.274649 1.485714 40 O -0.196483 1.364466 41 O -0.190516 1.731257 42 V -0.004619 1.485944 43 V 0.015433 1.609499 44 V 0.081002 0.915249 45 V 0.109309 1.687718 46 V 0.112676 1.183766 47 V 0.119651 0.934083 48 V 0.130578 1.027784 49 V 0.133835 1.168541 50 V 0.145665 1.769729 51 V 0.154507 1.476258 52 V 0.169648 1.340498 53 V 0.171651 1.165973 54 V 0.175192 1.480732 55 V 0.180018 1.673963 56 V 0.197236 1.280008 57 V 0.202999 1.210211 58 V 0.212509 2.247412 59 V 0.242897 1.377320 60 V 0.243186 1.426403 61 V 0.247894 1.298382 62 V 0.305770 1.659865 63 V 0.317428 1.461583 64 V 0.328671 1.784384 65 V 0.375844 2.420549 66 V 0.435524 1.974848 67 V 0.470781 1.836063 68 V 0.482677 1.849518 69 V 0.487318 1.723778 70 V 0.505737 1.943580 71 V 0.530409 2.089131 72 V 0.534097 2.108759 73 V 0.546822 2.682770 74 V 0.570173 2.010591 75 V 0.573648 2.105143 76 V 0.582500 1.892900 77 V 0.582920 2.333215 78 V 0.605968 2.037512 79 V 0.626449 1.941503 80 V 0.646687 2.544753 81 V 0.651717 2.585749 82 V 0.680284 2.396479 83 V 0.691774 2.207458 84 V 0.725479 2.419973 85 V 0.738152 2.502938 86 V 0.747105 2.102213 87 V 0.763060 2.595434 88 V 0.804860 2.689968 89 V 0.813028 2.493340 90 V 0.824738 2.636233 91 V 0.835677 2.550323 92 V 0.847817 2.543824 93 V 0.849116 2.717502 94 V 0.859115 2.467547 95 V 0.866606 2.758926 96 V 0.882300 2.477139 97 V 0.888054 2.763396 98 V 0.891084 2.716575 99 V 0.897250 2.421026 100 V 0.904019 2.640412 101 V 0.919500 2.645898 102 V 0.950553 2.581717 103 V 0.962276 2.723164 104 V 0.973370 2.502668 105 V 0.985605 2.701856 106 V 1.011357 2.626818 107 V 1.053436 2.444088 108 V 1.076117 2.863409 109 V 1.120435 2.670295 110 V 1.129672 2.448778 111 V 1.140320 2.491353 112 V 1.148108 2.912356 113 V 1.199616 2.731643 114 V 1.202991 2.410008 115 V 1.251523 2.443025 116 V 1.289973 2.614659 117 V 1.314331 3.088227 118 V 1.329328 2.513765 119 V 1.399920 2.550927 120 V 1.415038 2.593803 121 V 1.441402 2.613820 122 V 1.462978 2.614749 123 V 1.486729 2.665678 124 V 1.533141 2.751284 125 V 1.563868 2.815562 126 V 1.584156 2.784689 127 V 1.629004 2.826475 128 V 1.644027 2.794667 129 V 1.679856 2.875091 130 V 1.732424 2.883875 131 V 1.746854 2.873364 132 V 1.759803 3.108730 133 V 1.792161 3.008152 134 V 1.857996 3.081155 135 V 1.870896 3.167645 136 V 1.893815 3.375210 137 V 1.898640 3.266031 138 V 1.944176 3.272846 139 V 1.961289 3.454045 140 V 1.963135 3.439920 141 V 1.988871 3.731288 142 V 2.013168 3.677588 143 V 2.015466 3.676347 144 V 2.023243 3.500488 145 V 2.059256 3.569065 146 V 2.077819 3.498397 147 V 2.098826 3.469746 148 V 2.113567 3.535454 149 V 2.181233 3.674439 150 V 2.183726 3.631559 151 V 2.237845 3.551374 152 V 2.261896 3.625863 153 V 2.278225 3.580933 154 V 2.279630 3.533988 155 V 2.316288 3.724502 156 V 2.318614 3.591507 157 V 2.372400 3.754118 158 V 2.414592 3.847195 159 V 2.448603 3.809400 160 V 2.459894 3.794915 161 V 2.464068 3.874421 162 V 2.482330 3.840168 163 V 2.510897 4.035287 164 V 2.550412 3.953421 165 V 2.590777 4.382853 166 V 2.633655 4.414804 167 V 2.648748 4.252938 168 V 2.674131 4.230544 169 V 2.691906 4.389540 170 V 2.701512 4.314835 171 V 2.754759 4.306821 172 V 2.767594 4.287612 173 V 2.803461 4.638542 174 V 2.888684 4.501865 175 V 2.896748 4.660082 176 V 2.943394 4.756896 177 V 3.132756 4.935388 178 V 3.137585 4.878569 179 V 4.011886 10.923894 180 V 4.124326 10.774104 181 V 4.127736 10.127355 182 V 4.223124 10.317914 183 V 4.288361 10.231829 184 V 4.360767 10.435650 185 V 4.379918 10.329773 186 V 4.448627 10.394586 187 V 4.509007 10.502721 188 V 4.603265 10.567502 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958693266792D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C9H12O2|SSH214|19-M ar-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.8 267649968,0.1389333984,0.0007116916|C,-2.1163070097,-0.521707006,-1.17 90268932|C,-2.1162315747,2.211071444,-1.1789684065|C,-1.8267261318,1.5 503644487,0.0007415005|H,-1.3832637272,-0.4007219016,0.8336659845|H,-1 .3831956582,2.0899599542,0.8337190032|C,-3.0964783427,0.0659010516,-2. 1730520168|H,-2.8968619151,-0.3270233458,-3.1790675592|H,-4.1014562358 ,-0.2951181285,-1.9144523681|C,-3.0964321737,1.6235602608,-2.173021783 4|H,-2.8967866332,2.01651189,-3.1790209397|H,-4.101390286,1.9846289668 ,-1.914414401|H,-1.9773713672,3.2900125947,-1.2275756707|H,-1.97750785 3,-1.6006539835,-1.2276798318|C,-0.2579625988,1.5363530499,-2.35636031 68|H,-0.5633782872,2.1909078229,-3.1611649617|C,-0.2580053212,0.152951 2354,-2.3563903882|H,-0.5634589425,-0.5015480503,-3.1612259716|O,0.783 6539708,1.9886504426,-1.5498151406|O,0.783585298,-0.2994452248,-1.5498 663701|C,1.5739956227,0.8445723141,-1.2594258819|H,1.8425312437,0.8445 406565,-0.1993394101|H,2.4809964097,0.84455935,-1.8897668686||Version= EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.292e-009|RMSF=1.105e -006|Dipole=-0.0503591,0.0000127,-0.4264643|Quadrupole=0.3312345,-1.71 11508,1.3799164,-0.0001076,2.1000888,-0.0001322|PG=C01 [X(C9H12O2)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 13 minutes 21.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 23:06:08 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\12121212121tsendo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8267649968,0.1389333984,0.0007116916 C,0,-2.1163070097,-0.521707006,-1.1790268932 C,0,-2.1162315747,2.211071444,-1.1789684065 C,0,-1.8267261318,1.5503644487,0.0007415005 H,0,-1.3832637272,-0.4007219016,0.8336659845 H,0,-1.3831956582,2.0899599542,0.8337190032 C,0,-3.0964783427,0.0659010516,-2.1730520168 H,0,-2.8968619151,-0.3270233458,-3.1790675592 H,0,-4.1014562358,-0.2951181285,-1.9144523681 C,0,-3.0964321737,1.6235602608,-2.1730217834 H,0,-2.8967866332,2.01651189,-3.1790209397 H,0,-4.101390286,1.9846289668,-1.914414401 H,0,-1.9773713672,3.2900125947,-1.2275756707 H,0,-1.977507853,-1.6006539835,-1.2276798318 C,0,-0.2579625988,1.5363530499,-2.3563603168 H,0,-0.5633782872,2.1909078229,-3.1611649617 C,0,-0.2580053212,0.1529512354,-2.3563903882 H,0,-0.5634589425,-0.5015480503,-3.1612259716 O,0,0.7836539708,1.9886504426,-1.5498151406 O,0,0.783585298,-0.2994452248,-1.5498663701 C,0,1.5739956227,0.8445723141,-1.2594258819 H,0,1.8425312437,0.8445406565,-0.1993394101 H,0,2.4809964097,0.84455935,-1.8897668686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(8,18) 2.34 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(11,16) 2.34 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1309 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6687 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.0004 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.3168 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.9485 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 94.1908 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 99.4805 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 120.6688 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.0004 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3167 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.9485 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 94.1907 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 99.4806 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5411 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7622 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.1648 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.0581 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8253 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3238 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.184 calculate D2E/DX2 analytically ! ! A25 A(7,8,18) 101.5916 calculate D2E/DX2 analytically ! ! A26 A(3,10,7) 112.8253 calculate D2E/DX2 analytically ! ! A27 A(3,10,11) 110.1648 calculate D2E/DX2 analytically ! ! A28 A(3,10,12) 108.0582 calculate D2E/DX2 analytically ! ! A29 A(7,10,11) 110.9629 calculate D2E/DX2 analytically ! ! A30 A(7,10,12) 109.184 calculate D2E/DX2 analytically ! ! A31 A(11,10,12) 105.3238 calculate D2E/DX2 analytically ! ! A32 A(10,11,16) 101.5918 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 88.5811 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.0504 calculate D2E/DX2 analytically ! ! A35 A(3,15,19) 102.2644 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 127.2474 calculate D2E/DX2 analytically ! ! A37 A(16,15,19) 116.4619 calculate D2E/DX2 analytically ! ! A38 A(17,15,19) 108.9511 calculate D2E/DX2 analytically ! ! A39 A(11,16,15) 104.0164 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 107.0505 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 88.5814 calculate D2E/DX2 analytically ! ! A42 A(2,17,20) 102.2643 calculate D2E/DX2 analytically ! ! A43 A(15,17,18) 127.2473 calculate D2E/DX2 analytically ! ! A44 A(15,17,20) 108.9511 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 116.4619 calculate D2E/DX2 analytically ! ! A46 A(8,18,17) 104.0164 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 105.8377 calculate D2E/DX2 analytically ! ! A48 A(17,20,21) 105.8377 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A50 A(19,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A51 A(19,21,23) 109.8905 calculate D2E/DX2 analytically ! ! A52 A(20,21,22) 109.5611 calculate D2E/DX2 analytically ! ! A53 A(20,21,23) 109.8905 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 110.5834 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -33.2874 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 171.1564 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 66.0242 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 161.0111 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 5.4549 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -99.6773 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.7556 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.7555 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.1564 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -89.2708 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 31.5409 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -47.5777 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 66.9951 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -172.1932 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 55.0918 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 169.6646 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -69.5237 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -57.0956 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 174.1721 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 57.3794 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 64.5759 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -64.1564 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 179.0508 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.2273 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 53.0405 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -63.7523 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 33.2872 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -161.0112 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -171.1563 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -5.4548 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -66.0241 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 99.6774 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -31.5404 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.1559 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 89.2713 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 172.1935 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 47.578 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -66.9948 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 69.524 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -55.0915 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -169.6643 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -174.1719 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 57.0959 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -57.3791 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 64.1566 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -64.5757 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -179.0506 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -53.0402 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.2275 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 63.7526 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,18) -35.5116 calculate D2E/DX2 analytically ! ! D54 D(9,7,8,18) -151.8085 calculate D2E/DX2 analytically ! ! D55 D(10,7,8,18) 90.167 calculate D2E/DX2 analytically ! ! D56 D(2,7,10,3) -0.0003 calculate D2E/DX2 analytically ! ! D57 D(2,7,10,11) 124.1778 calculate D2E/DX2 analytically ! ! D58 D(2,7,10,12) -120.1677 calculate D2E/DX2 analytically ! ! D59 D(8,7,10,3) -124.1785 calculate D2E/DX2 analytically ! ! D60 D(8,7,10,11) -0.0003 calculate D2E/DX2 analytically ! ! D61 D(8,7,10,12) 115.6541 calculate D2E/DX2 analytically ! ! D62 D(9,7,10,3) 120.1671 calculate D2E/DX2 analytically ! ! D63 D(9,7,10,11) -115.6548 calculate D2E/DX2 analytically ! ! D64 D(9,7,10,12) -0.0004 calculate D2E/DX2 analytically ! ! D65 D(7,8,18,17) -19.566 calculate D2E/DX2 analytically ! ! D66 D(3,10,11,16) 35.5114 calculate D2E/DX2 analytically ! ! D67 D(7,10,11,16) -90.1672 calculate D2E/DX2 analytically ! ! D68 D(12,10,11,16) 151.8083 calculate D2E/DX2 analytically ! ! D69 D(10,11,16,15) 19.5666 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,11) -37.1037 calculate D2E/DX2 analytically ! ! D71 D(17,15,16,11) 73.3607 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,11) -140.1081 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) -0.0001 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 101.5756 calculate D2E/DX2 analytically ! ! D75 D(3,15,17,20) -109.8911 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,2) -101.5755 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,18) 0.0002 calculate D2E/DX2 analytically ! ! D78 D(16,15,17,20) 148.5335 calculate D2E/DX2 analytically ! ! D79 D(19,15,17,2) 109.8909 calculate D2E/DX2 analytically ! ! D80 D(19,15,17,18) -148.5334 calculate D2E/DX2 analytically ! ! D81 D(19,15,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D82 D(3,15,19,21) 123.796 calculate D2E/DX2 analytically ! ! D83 D(16,15,19,21) -141.6213 calculate D2E/DX2 analytically ! ! D84 D(17,15,19,21) 10.7232 calculate D2E/DX2 analytically ! ! D85 D(2,17,18,8) 37.1034 calculate D2E/DX2 analytically ! ! D86 D(15,17,18,8) -73.3613 calculate D2E/DX2 analytically ! ! D87 D(20,17,18,8) 140.1078 calculate D2E/DX2 analytically ! ! D88 D(2,17,20,21) -123.796 calculate D2E/DX2 analytically ! ! D89 D(15,17,20,21) -10.723 calculate D2E/DX2 analytically ! ! D90 D(18,17,20,21) 141.6211 calculate D2E/DX2 analytically ! ! D91 D(15,19,21,20) -17.2699 calculate D2E/DX2 analytically ! ! D92 D(15,19,21,22) -136.1355 calculate D2E/DX2 analytically ! ! D93 D(15,19,21,23) 102.174 calculate D2E/DX2 analytically ! ! D94 D(17,20,21,19) 17.2698 calculate D2E/DX2 analytically ! ! D95 D(17,20,21,22) 136.1354 calculate D2E/DX2 analytically ! ! D96 D(17,20,21,23) -102.1741 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 -1.826765 0.138933 0.000712 2 6 0 -2.116307 -0.521707 -1.179027 3 6 0 -2.116232 2.211071 -1.178968 4 6 0 -1.826726 1.550364 0.000742 5 1 0 -1.383264 -0.400722 0.833666 6 1 0 -1.383196 2.089960 0.833719 7 6 0 -3.096478 0.065901 -2.173052 8 1 0 -2.896862 -0.327023 -3.179068 9 1 0 -4.101456 -0.295118 -1.914452 10 6 0 -3.096432 1.623560 -2.173022 11 1 0 -2.896787 2.016512 -3.179021 12 1 0 -4.101390 1.984629 -1.914414 13 1 0 -1.977371 3.290013 -1.227576 14 1 0 -1.977508 -1.600654 -1.227680 15 6 0 -0.257963 1.536353 -2.356360 16 1 0 -0.563378 2.190908 -3.161165 17 6 0 -0.258005 0.152951 -2.356390 18 1 0 -0.563459 -0.501548 -3.161226 19 8 0 0.783654 1.988650 -1.549815 20 8 0 0.783585 -0.299445 -1.549866 21 6 0 1.573996 0.844572 -1.259426 22 1 0 1.842531 0.844541 -0.199339 23 1 0 2.480996 0.844559 -1.889767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 2.732778 0.000000 4 C 1.411431 2.401914 1.382774 0.000000 5 H 1.087076 2.145442 3.377781 2.167293 0.000000 6 H 2.167293 3.377781 2.145442 1.087076 2.490682 7 C 2.518483 1.514630 2.559461 2.922547 3.491875 8 H 3.387214 2.155767 3.324411 3.844602 4.289340 9 H 3.005075 2.129087 3.280707 3.499739 3.866766 10 C 2.922548 2.559461 1.514630 2.518483 4.009094 11 H 3.844600 3.324407 2.155767 3.387213 4.922949 12 H 3.499746 3.280712 2.129087 3.005080 4.542032 13 H 3.385361 3.814560 1.088926 2.134908 4.268864 14 H 2.134908 1.088926 3.814560 3.385361 2.458070 15 C 3.157485 3.012502 2.301013 2.831456 3.898055 16 H 3.975451 3.701181 2.518107 3.464678 4.831918 17 C 2.831454 2.301007 3.012505 3.157486 3.427714 18 H 3.464680 2.518106 3.701183 3.975453 4.079388 19 O 3.555260 3.853460 2.931951 3.067638 4.010688 20 O 3.067637 2.931944 3.853466 3.555265 3.222843 21 C 3.694732 3.935926 3.935933 3.694736 3.831080 22 H 3.741876 4.301026 4.301033 3.741880 3.608813 23 H 4.756955 4.848405 4.848412 4.756959 4.888795 6 7 8 9 10 6 H 0.000000 7 C 4.009093 0.000000 8 H 4.922951 1.098319 0.000000 9 H 4.542024 1.098722 1.746802 0.000000 10 C 3.491876 1.557659 2.203800 2.181343 0.000000 11 H 4.289340 2.203800 2.343535 2.897239 1.098319 12 H 3.866770 2.181343 2.897235 2.279747 1.098722 13 H 2.458070 3.541359 4.211500 4.223352 2.218835 14 H 4.268864 2.218835 2.505047 2.585969 3.541359 15 C 3.427716 3.202031 3.333588 4.280422 2.845721 16 H 4.079386 3.450886 3.432993 4.500290 2.777530 17 C 3.898058 2.845720 2.805483 3.894636 3.202028 18 H 4.831922 2.777530 2.339989 3.756925 3.450882 19 O 3.222846 4.375022 4.643598 5.404892 3.946739 20 O 4.010695 3.946737 4.025015 4.898630 4.375021 21 C 3.831087 4.822278 5.004621 5.825694 4.822279 22 H 3.608822 5.375466 5.719545 6.290582 5.375468 23 H 4.888801 5.638686 5.652987 6.680431 5.638686 11 12 13 14 15 11 H 0.000000 12 H 1.746802 0.000000 13 H 2.505048 2.585968 0.000000 14 H 4.211496 4.223356 4.890667 0.000000 15 C 2.805480 3.894638 2.702932 3.751209 0.000000 16 H 2.339984 3.756923 2.635560 4.484871 1.081402 17 C 3.333579 4.280420 3.751213 2.702926 1.383402 18 H 3.432981 4.500286 4.484873 2.635559 2.212279 19 O 4.025013 4.898633 3.069307 4.539922 1.392858 20 O 4.643591 5.404894 4.539930 3.069297 2.259515 21 C 5.004616 5.825697 4.312007 4.311997 2.244526 22 H 5.719541 6.290587 4.650727 4.650716 3.089242 23 H 5.652981 6.680433 5.127941 5.127932 2.863247 16 17 18 19 20 16 H 0.000000 17 C 2.212280 0.000000 18 H 2.692456 1.081403 0.000000 19 O 2.109941 2.259515 3.257675 0.000000 20 O 3.257676 1.392858 2.109942 2.288096 0.000000 21 C 3.161898 2.244526 3.161897 1.420521 1.420521 22 H 4.046420 3.089242 4.046420 2.062521 2.062521 23 H 3.563331 2.863248 3.563330 2.074966 2.074966 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104527 1.806982 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813623 -0.705712 1.466756 2 6 0 -1.102823 -1.366389 0.286954 3 6 0 -1.102831 1.366390 0.286949 4 6 0 -0.813627 0.705719 1.466754 5 1 0 -0.370333 -1.245335 2.299844 6 1 0 -0.370340 1.245347 2.299840 7 6 0 -2.082741 -0.778833 -0.707352 8 1 0 -1.882838 -1.171775 -1.713304 9 1 0 -3.087778 -1.139877 -0.449018 10 6 0 -2.082742 0.778826 -0.707358 11 1 0 -1.882834 1.171760 -1.713312 12 1 0 -3.087782 1.139870 -0.449033 13 1 0 -0.963990 2.445334 0.238355 14 1 0 -0.963978 -2.445333 0.238364 15 6 0 0.755780 0.691700 -0.889920 16 1 0 0.450564 1.346227 -1.694823 17 6 0 0.755779 -0.691701 -0.889918 18 1 0 0.450565 -1.346229 -1.694822 19 8 0 1.797163 1.144048 -0.083101 20 8 0 1.797164 -1.144047 -0.083099 21 6 0 2.587460 0.000001 0.207530 22 1 0 2.855706 0.000002 1.267690 23 1 0 3.494633 0.000001 -0.422563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534296 0.9990732 0.9274467 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537524655437 -1.333602702141 2.771768052486 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537524655437 -1.333602702141 2.771768052486 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537524655437 -1.333602702141 2.771768052486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537524655437 -1.333602702141 2.771768052486 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084033578159 -2.582100424839 0.542264963619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084033578159 -2.582100424839 0.542264963619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084033578159 -2.582100424839 0.542264963619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084033578159 -2.582100424839 0.542264963619 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084047828417 2.582102430605 0.542255786213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084047828417 2.582102430605 0.542255786213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084047828417 2.582102430605 0.542255786213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084047828417 2.582102430605 0.542255786213 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537532196208 1.333615439811 2.771762559678 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537532196208 1.333615439811 2.771762559678 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537532196208 1.333615439811 2.771762559678 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537532196208 1.333615439811 2.771762559678 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699827255466 -2.353341493119 4.346075799862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699827255466 -2.353341493119 4.346075799862 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699841534254 2.353365101437 4.346066893562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699841534254 2.353365101437 4.346066893562 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.935810087233 -1.471781903490 -1.336701334568 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.935810087233 -1.471781903490 -1.336701334568 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.935810087233 -1.471781903490 -1.336701334568 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.935810087233 -1.471781903490 -1.336701334568 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.558048485355 -2.214334015352 -3.237674986577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.558048485355 -2.214334015352 -3.237674986577 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -5.835055624868 -2.154055620106 -0.848521179279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -5.835055624868 -2.154055620106 -0.848521179279 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.935812214445 1.471767412132 -1.336712428641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.935812214445 1.471767412132 -1.336712428641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.935812214445 1.471767412132 -1.336712428641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.935812214445 1.471767412132 -1.336712428641 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.558040689106 2.214305766356 -3.237689534683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.558040689106 2.214305766356 -3.237689534683 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.835061799936 2.154042044594 -0.848549287870 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -5.835061799936 2.154042044594 -0.848549287870 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.821676909502 4.621011556088 0.450425692302 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.821676909502 4.621011556088 0.450425692302 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.821654213114 -4.621008889506 0.450443076804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -1.821654213114 -4.621008889506 0.450443076804 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.428217247540 1.307124505197 -1.681704718727 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.428217247540 1.307124505197 -1.681704718727 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.428217247540 1.307124505197 -1.681704718727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.428217247540 1.307124505197 -1.681704718727 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 0.851442663921 2.544000988831 -3.202751181179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 0.851442663921 2.544000988831 -3.202751181179 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 1.428215891121 -1.307126057773 -1.681700951998 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 1.428215891121 -1.307126057773 -1.681700951998 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 1.428215891121 -1.307126057773 -1.681700951998 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 1.428215891121 -1.307126057773 -1.681700951998 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.851444737297 -2.544003240086 -3.202748541608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.851444737297 -2.544003240086 -3.202748541608 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396145428620 2.161937801538 -0.157038047406 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396145428620 2.161937801538 -0.157038047406 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396145428620 2.161937801538 -0.157038047406 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396145428620 2.161937801538 -0.157038047406 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396146943775 -2.161936378828 -0.157034636832 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396146943775 -2.161936378828 -0.157034636832 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396146943775 -2.161936378828 -0.157034636832 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396146943775 -2.161936378828 -0.157034636832 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889590555440 0.000001533820 0.392175726425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889590555440 0.000001533820 0.392175726425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889590555440 0.000001533820 0.392175726425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889590555440 0.000001533820 0.392175726425 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.396502744785 0.000003550462 2.395587216396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.396502744785 0.000003550462 2.395587216396 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.603898581237 0.000001468802 -0.798528420761 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.603898581237 0.000001468802 -0.798528420761 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1486025487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ssh214\Desktop\ts22\12121212121tsendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) (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) (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) (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) (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) (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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27822 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 2 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 3 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 6 3S 0.00096 -0.00013 0.00056 0.00021 0.00042 7 3PX 0.00010 -0.00003 0.00004 0.00015 0.00041 8 3PY 0.00029 -0.00004 -0.00012 0.00018 0.00110 9 3PZ -0.00032 0.00010 -0.00013 -0.00010 0.00054 10 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 11 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 14 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 17 2S 0.00010 -0.00009 0.00008 -0.00040 -0.00093 18 2PX -0.00003 0.00004 0.00004 -0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 20 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 21 3S -0.00085 0.00059 -0.00054 0.00143 0.00418 22 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 23 3PY -0.00036 0.00022 -0.00038 0.00028 0.00133 24 3PZ 0.00014 -0.00029 -0.00029 -0.00005 0.00027 25 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 26 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 30 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 31 3 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00011 -0.00009 0.00008 -0.00040 0.00093 33 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 36 3S 0.00089 0.00053 -0.00054 0.00143 -0.00418 37 3PX -0.00004 -0.00014 -0.00018 0.00077 -0.00116 38 3PY -0.00038 -0.00019 0.00038 -0.00028 0.00133 39 3PZ -0.00016 -0.00028 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00002 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00001 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00001 -0.00001 -0.00016 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4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863742 0.567553 -0.040453 0.513847 0.366955 -0.050071 2 C 0.567553 4.996753 -0.023076 -0.040453 -0.049076 0.005863 3 C -0.040453 -0.023076 4.996753 0.567554 0.005863 -0.049076 4 C 0.513847 -0.040453 0.567554 4.863741 -0.050070 0.366955 5 H 0.366955 -0.049076 0.005863 -0.050070 0.612035 -0.007056 6 H -0.050071 0.005863 -0.049076 0.366955 -0.007056 0.612035 7 C -0.024796 0.371238 -0.035092 -0.030117 0.005622 -0.000116 8 H 0.003490 -0.037709 0.001629 0.000899 -0.000185 0.000016 9 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000002 10 C -0.030117 -0.035091 0.371239 -0.024796 -0.000116 0.005622 11 H 0.000899 0.001629 -0.037709 0.003490 0.000016 -0.000185 12 H 0.001827 0.002205 -0.034289 -0.005806 -0.000002 -0.000064 13 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007911 14 H -0.038391 0.361728 0.000197 0.007059 -0.007911 -0.000146 15 C -0.027140 -0.005099 0.108688 -0.014278 0.000247 0.000046 16 H 0.001155 0.001567 -0.025388 -0.000242 0.000012 -0.000105 17 C -0.014279 0.108689 -0.005099 -0.027140 0.000046 0.000247 18 H -0.000241 -0.025388 0.001567 0.001155 -0.000105 0.000012 19 O 0.002495 -0.000063 -0.020446 0.001625 -0.000013 0.000455 20 O 0.001625 -0.020446 -0.000063 0.002495 0.000455 -0.000013 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.024796 0.003490 -0.005806 -0.030117 0.000899 0.001827 2 C 0.371238 -0.037709 -0.034289 -0.035091 0.001629 0.002205 3 C -0.035092 0.001629 0.002205 0.371239 -0.037709 -0.034289 4 C -0.030117 0.000899 0.001827 -0.024796 0.003490 -0.005806 5 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 6 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 7 C 5.075082 0.356911 0.368642 0.329149 -0.028744 -0.035154 8 H 0.356911 0.625246 -0.043450 -0.028744 -0.011487 0.004711 9 H 0.368642 -0.043450 0.601473 -0.035154 0.004711 -0.010679 10 C 0.329149 -0.028744 -0.035154 5.075082 0.356911 0.368642 11 H -0.028744 -0.011487 0.004711 0.356911 0.625246 -0.043450 12 H -0.035154 0.004711 -0.010679 0.368642 -0.043450 0.601473 13 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001211 -0.000542 14 H -0.053191 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 15 C -0.008677 0.000464 0.000388 -0.016332 -0.005289 0.002106 16 H 0.000177 -0.000511 0.000014 -0.002066 0.007913 -0.000275 17 C -0.016332 -0.005289 0.002106 -0.008677 0.000464 0.000388 18 H -0.002066 0.007913 -0.000275 0.000177 -0.000511 0.000014 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 13 14 15 16 17 18 1 C 0.007059 -0.038391 -0.027140 0.001155 -0.014279 -0.000241 2 C 0.000197 0.361728 -0.005099 0.001567 0.108689 -0.025388 3 C 0.361728 0.000197 0.108688 -0.025388 -0.005099 0.001567 4 C -0.038391 0.007059 -0.014278 -0.000242 -0.027140 0.001155 5 H -0.000146 -0.007911 0.000247 0.000012 0.000046 -0.000105 6 H -0.007911 -0.000146 0.000046 -0.000105 0.000247 0.000012 7 C 0.005215 -0.053191 -0.008677 0.000177 -0.016332 -0.002066 8 H -0.000165 -0.001211 0.000464 -0.000511 -0.005289 0.007913 9 H -0.000109 -0.000542 0.000388 0.000014 0.002106 -0.000275 10 C -0.053191 0.005215 -0.016332 -0.002066 -0.008677 0.000177 11 H -0.001211 -0.000165 -0.005289 0.007913 0.000464 -0.000511 12 H -0.000542 -0.000109 0.002106 -0.000275 0.000388 0.000014 13 H 0.610156 -0.000003 -0.008926 0.000007 0.000944 -0.000045 14 H -0.000003 0.610156 0.000944 -0.000045 -0.008926 0.000007 15 C -0.008926 0.000944 4.925825 0.363412 0.511379 -0.045551 16 H 0.000007 -0.000045 0.363412 0.566952 -0.045551 -0.000242 17 C 0.000944 -0.008926 0.511379 -0.045551 4.925826 0.363412 18 H -0.000045 0.000007 -0.045551 -0.000242 0.363412 0.566952 19 O 0.000694 -0.000014 0.232651 -0.034866 -0.040897 0.002095 20 O -0.000014 0.000694 -0.040897 0.002095 0.232651 -0.034866 21 C -0.000074 -0.000074 -0.062514 0.005511 -0.062514 0.005511 22 H 0.000003 0.000003 0.005086 -0.000316 0.005086 -0.000316 23 H 0.000000 0.000000 0.005053 0.000721 0.005053 0.000721 19 20 21 22 23 1 C 0.002495 0.001625 0.002094 -0.000027 0.000173 2 C -0.000063 -0.020446 0.001062 0.000223 -0.000104 3 C -0.020446 -0.000063 0.001062 0.000223 -0.000104 4 C 0.001625 0.002495 0.002093 -0.000027 0.000173 5 H -0.000013 0.000455 0.000109 0.000088 0.000002 6 H 0.000455 -0.000013 0.000109 0.000088 0.000002 7 C 0.000172 0.000367 0.000003 -0.000003 0.000003 8 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 9 H -0.000001 -0.000024 0.000000 0.000000 0.000000 10 C 0.000367 0.000172 0.000003 -0.000003 0.000003 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 H -0.000024 -0.000001 0.000000 0.000000 0.000000 13 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 14 H -0.000014 0.000694 -0.000074 0.000003 0.000000 15 C 0.232651 -0.040897 -0.062514 0.005086 0.005053 16 H -0.034866 0.002095 0.005511 -0.000316 0.000721 17 C -0.040897 0.232651 -0.062514 0.005086 0.005053 18 H 0.002095 -0.034866 0.005511 -0.000316 0.000721 19 O 8.198868 -0.046016 0.265670 -0.034082 -0.050471 20 O -0.046016 8.198869 0.265670 -0.034082 -0.050471 21 C 0.265670 0.265670 4.653399 0.370048 0.344925 22 H -0.034082 -0.034082 0.370048 0.603077 -0.067647 23 H -0.050471 -0.050471 0.344925 -0.067647 0.685952 Mulliken charges: 1 1 C -0.101593 2 C -0.147911 3 C -0.147912 4 C -0.101593 5 H 0.123298 6 H 0.123298 7 C -0.278293 8 H 0.127345 9 H 0.149027 10 C -0.278294 11 H 0.127345 12 H 0.149027 13 H 0.124724 14 H 0.124724 15 C 0.078412 16 H 0.160070 17 C 0.078413 18 H 0.160069 19 O -0.478338 20 O -0.478338 21 C 0.207926 22 H 0.152578 23 H 0.126015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023187 3 C -0.023187 4 C 0.021705 7 C -0.001921 10 C -0.001921 15 C 0.238482 17 C 0.238482 19 O -0.478338 20 O -0.478338 21 C 0.486519 APT charges: 1 1 C -0.068055 2 C 0.096368 3 C 0.096366 4 C -0.068052 5 H 0.007986 6 H 0.007986 7 C 0.094285 8 H -0.045912 9 H -0.051916 10 C 0.094285 11 H -0.045912 12 H -0.051916 13 H -0.023348 14 H -0.023348 15 C 0.311549 16 H 0.010277 17 C 0.311549 18 H 0.010277 19 O -0.647136 20 O -0.647136 21 C 0.812945 22 H -0.052745 23 H -0.128396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060069 2 C 0.073020 3 C 0.073018 4 C -0.060066 7 C -0.003543 10 C -0.003543 15 C 0.321826 17 C 0.321826 19 O -0.647136 20 O -0.647136 21 C 0.631804 Electronic spatial extent (au): = 1485.1467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1439 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0000 ZZZ= -0.9039 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4500 XZZ= 11.0204 YZZ= 0.0000 YYZ= -2.8063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8765 YYYY= -453.5181 ZZZZ= -374.8194 XXXY= 0.0001 XXXZ= 18.8570 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0000 XXYY= -281.2176 XXZZ= -255.2232 YYZZ= -134.5002 XXYZ= 0.0000 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491486025487D+02 E-N=-2.463404979655D+03 KE= 4.958693298312D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168146 29.026418 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881675 7 O -10.185614 15.887769 8 O -10.184998 15.891304 9 O -10.184983 15.885114 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290470 13 O -1.006407 2.783782 14 O -0.830584 1.393773 15 O -0.761100 1.732922 16 O -0.735993 1.473515 17 O -0.729959 1.511904 18 O -0.641462 1.871422 19 O -0.607851 1.696712 20 O -0.606735 1.505179 21 O -0.585296 1.405905 22 O -0.528810 1.344191 23 O -0.500669 1.235647 24 O -0.494694 0.988540 25 O -0.470844 1.372469 26 O -0.453096 1.129734 27 O -0.451443 1.558035 28 O -0.439882 1.455827 29 O -0.408474 1.373783 30 O -0.397518 1.222883 31 O -0.388484 1.335191 32 O -0.379531 1.738062 33 O -0.362683 1.577285 34 O -0.351211 2.030414 35 O -0.345828 1.372146 36 O -0.328503 2.080138 37 O -0.322521 1.474631 38 O -0.317248 1.376127 39 O -0.274649 1.485715 40 O -0.196483 1.364466 41 O -0.190516 1.731257 42 V -0.004619 1.485945 43 V 0.015433 1.609499 44 V 0.081002 0.915249 45 V 0.109309 1.687718 46 V 0.112676 1.183766 47 V 0.119651 0.934083 48 V 0.130578 1.027784 49 V 0.133835 1.168540 50 V 0.145665 1.769730 51 V 0.154507 1.476258 52 V 0.169648 1.340498 53 V 0.171651 1.165973 54 V 0.175192 1.480733 55 V 0.180018 1.673964 56 V 0.197236 1.280008 57 V 0.202999 1.210211 58 V 0.212508 2.247411 59 V 0.242897 1.377320 60 V 0.243186 1.426403 61 V 0.247894 1.298382 62 V 0.305770 1.659865 63 V 0.317428 1.461583 64 V 0.328671 1.784384 65 V 0.375844 2.420548 66 V 0.435524 1.974848 67 V 0.470781 1.836063 68 V 0.482677 1.849518 69 V 0.487318 1.723778 70 V 0.505737 1.943581 71 V 0.530409 2.089132 72 V 0.534097 2.108757 73 V 0.546822 2.682770 74 V 0.570173 2.010591 75 V 0.573648 2.105143 76 V 0.582500 1.892900 77 V 0.582920 2.333214 78 V 0.605968 2.037512 79 V 0.626449 1.941503 80 V 0.646687 2.544753 81 V 0.651717 2.585749 82 V 0.680284 2.396479 83 V 0.691774 2.207458 84 V 0.725479 2.419972 85 V 0.738152 2.502938 86 V 0.747105 2.102213 87 V 0.763060 2.595434 88 V 0.804860 2.689968 89 V 0.813028 2.493340 90 V 0.824738 2.636233 91 V 0.835677 2.550323 92 V 0.847817 2.543823 93 V 0.849116 2.717502 94 V 0.859115 2.467547 95 V 0.866606 2.758926 96 V 0.882300 2.477139 97 V 0.888054 2.763396 98 V 0.891083 2.716575 99 V 0.897250 2.421027 100 V 0.904019 2.640412 101 V 0.919500 2.645898 102 V 0.950553 2.581717 103 V 0.962276 2.723164 104 V 0.973370 2.502668 105 V 0.985605 2.701857 106 V 1.011357 2.626817 107 V 1.053436 2.444088 108 V 1.076117 2.863409 109 V 1.120435 2.670296 110 V 1.129672 2.448777 111 V 1.140320 2.491353 112 V 1.148108 2.912355 113 V 1.199616 2.731643 114 V 1.202991 2.410008 115 V 1.251523 2.443025 116 V 1.289973 2.614660 117 V 1.314331 3.088226 118 V 1.329328 2.513765 119 V 1.399920 2.550927 120 V 1.415038 2.593803 121 V 1.441402 2.613820 122 V 1.462978 2.614749 123 V 1.486729 2.665678 124 V 1.533141 2.751284 125 V 1.563867 2.815562 126 V 1.584156 2.784689 127 V 1.629004 2.826475 128 V 1.644027 2.794667 129 V 1.679856 2.875091 130 V 1.732424 2.883875 131 V 1.746854 2.873364 132 V 1.759803 3.108730 133 V 1.792161 3.008152 134 V 1.857996 3.081155 135 V 1.870896 3.167645 136 V 1.893815 3.375210 137 V 1.898640 3.266031 138 V 1.944176 3.272846 139 V 1.961289 3.454045 140 V 1.963134 3.439920 141 V 1.988871 3.731288 142 V 2.013168 3.677588 143 V 2.015466 3.676347 144 V 2.023243 3.500488 145 V 2.059256 3.569065 146 V 2.077819 3.498397 147 V 2.098826 3.469746 148 V 2.113567 3.535454 149 V 2.181232 3.674439 150 V 2.183726 3.631559 151 V 2.237845 3.551374 152 V 2.261896 3.625863 153 V 2.278225 3.580933 154 V 2.279630 3.533988 155 V 2.316288 3.724502 156 V 2.318614 3.591507 157 V 2.372400 3.754118 158 V 2.414592 3.847195 159 V 2.448603 3.809400 160 V 2.459894 3.794915 161 V 2.464068 3.874421 162 V 2.482329 3.840168 163 V 2.510897 4.035287 164 V 2.550412 3.953421 165 V 2.590777 4.382853 166 V 2.633655 4.414804 167 V 2.648748 4.252938 168 V 2.674131 4.230544 169 V 2.691906 4.389540 170 V 2.701512 4.314835 171 V 2.754759 4.306821 172 V 2.767594 4.287612 173 V 2.803461 4.638542 174 V 2.888684 4.501865 175 V 2.896748 4.660082 176 V 2.943394 4.756896 177 V 3.132756 4.935389 178 V 3.137585 4.878568 179 V 4.011886 10.923894 180 V 4.124326 10.774105 181 V 4.127736 10.127355 182 V 4.223124 10.317914 183 V 4.288361 10.231829 184 V 4.360767 10.435650 185 V 4.379918 10.329773 186 V 4.448627 10.394586 187 V 4.509007 10.502721 188 V 4.603265 10.567502 189 V 4.870963 11.529699 Total kinetic energy from orbitals= 4.958693298312D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.476 0.000 175.999 -16.891 0.000 166.126 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 --- -520.9561 -6.4475 -4.7200 -4.6650 0.0007 0.0009 Low frequencies --- 0.0010 65.8702 111.1085 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1841783 6.7632399 5.4551047 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 -- -520.9561 65.8599 111.1078 Red. masses -- 7.0572 3.4200 2.2871 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 8 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 9 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 10 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 11 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 13 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 14 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8398 162.6134 167.6309 Red. masses -- 4.4019 2.6033 4.6584 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 8 1 0.22 0.16 -0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 9 1 0.20 -0.18 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 10 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 11 1 -0.22 0.16 0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 12 1 -0.20 -0.18 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 13 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 14 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 19 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 7 8 9 A A A Frequencies -- 232.5625 264.5725 391.1477 Red. masses -- 4.1732 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5609 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 7 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 8 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 9 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 10 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 11 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 13 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 14 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 16 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 22 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5249 549.2890 582.5792 Red. masses -- 3.2828 5.4809 3.8359 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0242 0.0082 1.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.00 -0.09 7 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 8 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 9 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 10 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 11 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 12 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 13 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 14 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 19 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3800 700.9927 744.6228 Red. masses -- 5.4916 1.1696 6.5796 Frc consts -- 1.1547 0.3386 2.1494 IR Inten -- 2.4052 19.8474 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.08 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 5 1 0.04 -0.22 0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 6 1 0.04 0.22 0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 7 6 -0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 8 1 0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 9 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 10 6 -0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 11 1 0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 12 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 13 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 14 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 16 1 0.20 0.01 -0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 18 1 0.20 -0.01 -0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 19 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.2007 817.5846 818.3837 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4342 0.9329 26.6303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 7 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 8 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 9 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 10 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 11 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 12 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 13 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.02 0.00 -0.02 14 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.02 0.00 0.02 15 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 16 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 -0.40 0.20 0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.38 0.18 -0.33 -0.01 0.02 0.04 0.40 0.20 -0.48 19 8 0.00 0.01 0.00 -0.03 -0.04 -0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 0.03 -0.04 0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5970 849.3857 866.8354 Red. masses -- 1.9903 1.6205 3.8470 Frc consts -- 0.8227 0.6888 1.7031 IR Inten -- 0.6371 1.7934 11.9669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 5 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 8 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 9 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 10 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 11 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 12 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 13 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 14 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8617 961.4553 961.7307 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6564 0.1785 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 7 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 8 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 9 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 10 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 11 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 12 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 13 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 14 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1245 1008.1356 1016.8921 Red. masses -- 3.5434 1.7773 5.8221 Frc consts -- 1.9729 1.0643 3.5472 IR Inten -- 62.0238 6.3573 2.3031 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 0.06 -0.10 -0.01 -0.04 0.03 2 6 0.00 0.04 -0.01 -0.06 -0.08 0.02 0.03 -0.02 -0.02 3 6 0.00 0.04 0.01 0.06 -0.08 -0.02 0.03 0.02 -0.02 4 6 -0.02 -0.02 -0.02 0.00 0.06 0.10 -0.01 0.04 0.03 5 1 0.01 -0.02 0.02 -0.33 -0.04 0.01 0.08 -0.05 -0.02 6 1 -0.01 -0.02 -0.02 0.33 -0.04 -0.01 0.08 0.05 -0.02 7 6 -0.03 -0.02 -0.01 0.06 0.03 0.06 -0.02 0.03 -0.01 8 1 0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 0.09 -0.05 9 1 -0.02 -0.03 -0.02 0.05 0.05 0.05 0.01 -0.04 0.02 10 6 0.03 -0.02 0.01 -0.06 0.03 -0.06 -0.02 -0.03 -0.01 11 1 -0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 -0.09 -0.05 12 1 0.02 -0.03 0.02 -0.05 0.05 -0.05 0.01 0.04 0.02 13 1 0.07 0.03 0.00 -0.51 0.01 0.25 -0.12 0.05 -0.04 14 1 -0.07 0.03 0.00 0.51 0.01 -0.25 -0.12 -0.05 -0.04 15 6 -0.05 0.00 -0.08 0.02 -0.02 -0.02 0.21 -0.04 0.18 16 1 -0.38 -0.25 -0.15 -0.12 0.01 0.07 0.22 -0.12 0.13 17 6 0.05 0.00 0.08 -0.02 -0.02 0.02 0.21 0.04 0.18 18 1 0.38 -0.25 0.15 0.12 0.01 -0.07 0.22 0.12 0.13 19 8 -0.06 0.17 0.02 -0.01 0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 0.01 0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 -0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.50 0.00 0.00 -0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.23 0.00 0.00 -0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9509 1051.8531 1072.3415 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6113 5.3941 82.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 2 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 7 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 8 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 9 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 10 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 11 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 12 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 13 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 14 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 16 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 18 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 31 32 33 A A A Frequencies -- 1080.2173 1111.3766 1163.9641 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4125 4.7875 9.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 6 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 7 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 8 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 9 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 10 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 12 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 13 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 14 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 16 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 18 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6573 1191.3239 1198.8573 Red. masses -- 1.1788 1.1627 1.9785 Frc consts -- 0.9797 0.9723 1.6754 IR Inten -- 65.2045 0.0072 235.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.01 0.00 0.00 4 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 5 1 0.06 0.37 0.22 0.06 0.36 0.21 0.03 0.21 0.13 6 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 7 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.14 -0.28 0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 9 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 10 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 12 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 13 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 14 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 15 6 0.03 0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 16 1 0.03 0.06 0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 18 1 0.03 -0.06 0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 19 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 -0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 23 1 -0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5730 1233.9237 1290.5925 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3206 4.8114 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 6 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 7 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 8 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 9 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 10 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 11 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 13 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 15 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 16 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 18 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0120 1324.0147 1370.2882 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5262 9.8587 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 8 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 9 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 10 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 12 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 13 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 14 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1381 1459.6423 1461.2519 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6901 3.5773 IR Inten -- 2.7881 5.4397 58.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 5 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 6 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 7 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 8 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 9 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 10 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 11 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 12 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 13 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 14 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 16 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 46 47 48 A A A Frequencies -- 1483.5657 1518.1579 1539.0042 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7063 0.8049 9.8827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 4 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 5 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 7 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 8 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 9 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 10 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 11 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 12 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 13 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 14 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9752 1573.4700 1613.1407 Red. masses -- 2.6956 1.2343 3.8024 Frc consts -- 3.9096 1.8004 5.8299 IR Inten -- 18.6343 1.2024 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 0.05 0.02 0.07 0.12 0.21 2 6 -0.03 -0.08 -0.09 -0.01 -0.02 -0.02 -0.08 -0.09 -0.21 3 6 -0.03 0.08 -0.09 -0.01 0.02 -0.02 0.08 -0.09 0.21 4 6 0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 0.12 -0.21 5 1 -0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 7 6 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.03 8 1 0.31 0.01 0.06 0.07 0.00 0.02 0.21 0.00 0.07 9 1 0.06 0.04 0.26 0.01 0.00 0.06 0.03 0.05 0.13 10 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 11 1 0.31 -0.01 0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 12 1 0.06 -0.04 0.26 0.01 0.00 0.06 -0.03 0.05 -0.13 13 1 0.03 0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 -0.24 14 1 0.03 -0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 0.24 15 6 0.00 -0.13 -0.01 -0.01 -0.05 -0.01 -0.01 0.00 0.00 16 1 0.08 0.05 0.13 0.04 0.02 0.04 0.02 -0.01 -0.02 17 6 0.00 0.13 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 18 1 0.08 -0.05 0.13 0.04 -0.02 0.04 -0.02 -0.01 0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 -0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 0.38 0.00 -0.12 -0.66 0.00 0.19 0.00 0.00 0.00 23 1 0.23 0.00 0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7234 3016.5217 3032.3492 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6903 5.7451 IR Inten -- 203.6977 36.2156 76.5053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 8 1 0.00 0.00 -0.01 0.09 -0.13 -0.36 -0.10 0.15 0.42 9 1 -0.01 0.00 0.00 -0.53 -0.18 0.15 0.49 0.16 -0.14 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 11 1 0.00 0.00 -0.01 -0.09 -0.13 0.36 -0.10 -0.15 0.42 12 1 -0.01 0.00 0.00 0.53 -0.18 -0.15 0.49 -0.16 -0.14 13 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4404 3058.3063 3111.4739 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9811 6.0808 6.2504 IR Inten -- 3.7193 54.7728 40.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 8 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 9 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 10 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 11 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 12 1 0.36 -0.13 -0.08 -0.42 0.15 0.10 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3661 3163.3433 3182.8194 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3892 6.4136 6.5120 IR Inten -- 18.0084 2.4060 29.6827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 5 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 9 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.08 0.62 -0.03 0.09 0.67 -0.03 -0.04 -0.31 0.02 14 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6521 3240.2365 3259.6185 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2847 0.3588 8.2296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.883431806.415451945.92451 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.9 (Joules/Mol) 121.38787 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.86 189.69 233.96 241.18 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.20 859.50 1008.57 1071.34 1123.97 1176.32 1177.47 1205.11 1222.07 1247.18 1332.11 1383.32 1383.71 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.77 1714.05 1724.89 1744.62 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.10 4362.87 4364.44 4400.22 4476.71 4547.06 4551.34 4579.36 4602.14 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133079D-72 -72.875891 -167.802941 Total V=0 0.126454D+17 16.101931 37.076067 Vib (Bot) 0.279835D-86 -86.553098 -199.295872 Vib (Bot) 1 0.313325D+01 0.495995 1.142070 Vib (Bot) 2 0.184292D+01 0.265508 0.611354 Vib (Bot) 3 0.154559D+01 0.189095 0.435408 Vib (Bot) 4 0.124222D+01 0.094199 0.216902 Vib (Bot) 5 0.120312D+01 0.080310 0.184922 Vib (Bot) 6 0.845951D+00 -0.072655 -0.167293 Vib (Bot) 7 0.732472D+00 -0.135209 -0.311331 Vib (Bot) 8 0.458608D+00 -0.338558 -0.779559 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191165 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260889D+00 -0.583545 -1.343661 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265904D+03 2.424725 5.583136 Vib (V=0) 1 0.367289D+01 0.565008 1.300979 Vib (V=0) 2 0.240955D+01 0.381935 0.879439 Vib (V=0) 3 0.212446D+01 0.327248 0.753516 Vib (V=0) 4 0.183907D+01 0.264599 0.609261 Vib (V=0) 5 0.180288D+01 0.255968 0.589388 Vib (V=0) 6 0.148267D+01 0.171044 0.393842 Vib (V=0) 7 0.138686D+01 0.142032 0.327040 Vib (V=0) 8 0.117847D+01 0.071319 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645100D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001059 0.000000687 -0.000000122 2 6 0.000000913 0.000000852 -0.000001477 3 6 0.000000931 -0.000000830 -0.000001647 4 6 -0.000001029 -0.000000782 0.000000086 5 1 -0.000001042 -0.000000543 0.000000900 6 1 -0.000001030 0.000000568 0.000000909 7 6 0.000000880 0.000000184 0.000000119 8 1 0.000001244 -0.000000487 -0.000002326 9 1 -0.000001070 -0.000000589 -0.000001359 10 6 0.000000859 -0.000000249 0.000000101 11 1 0.000001257 0.000000528 -0.000002335 12 1 -0.000001078 0.000000597 -0.000001344 13 1 -0.000000114 0.000001002 -0.000000465 14 1 -0.000000115 -0.000000943 -0.000000472 15 6 -0.000002125 0.000001608 0.000001227 16 1 0.000002185 0.000000139 -0.000000765 17 6 -0.000002014 -0.000001674 0.000001176 18 1 0.000002169 -0.000000126 -0.000000668 19 8 0.000000366 0.000000407 0.000001327 20 8 0.000000304 -0.000000306 0.000001249 21 6 0.000000079 -0.000000054 0.000002056 22 1 -0.000000626 0.000000006 0.000002003 23 1 0.000000114 0.000000005 0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002335 RMS 0.000001104 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001577 RMS 0.000000391 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R6 R10 D78 D80 D90 1 0.54416 0.54416 0.15998 -0.15998 0.14212 D83 D1 D29 D13 D35 1 -0.14212 0.12527 -0.12527 -0.11899 0.11899 Angle between quadratic step and forces= 85.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000863 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 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42194 0.00000 0.00000 0.00005 0.00005 4.42199 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 4.42193 0.00000 0.00000 0.00006 0.00006 4.42199 R19 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R25 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R26 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R27 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A9 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A10 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A13 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A15 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A26 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A31 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A32 1.77311 0.00000 0.00000 0.00001 0.00001 1.77312 A33 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A34 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A35 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A36 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A37 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A38 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A39 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A40 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A41 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A42 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A43 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A44 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A45 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A46 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A47 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A48 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A49 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A50 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A51 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A52 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A53 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A54 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D2 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D3 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D4 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D5 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D6 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D9 2.89298 0.00000 0.00000 0.00000 0.00000 2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.72544 0.00000 0.00000 -0.00002 -0.00002 2.72543 D12 -1.55807 0.00000 0.00000 -0.00002 -0.00002 -1.55809 D13 0.55049 0.00000 0.00000 -0.00002 -0.00002 0.55048 D14 -0.83039 0.00000 0.00000 0.00000 0.00000 -0.83039 D15 1.16928 0.00000 0.00000 0.00000 0.00000 1.16928 D16 -3.00534 0.00000 0.00000 0.00000 0.00000 -3.00534 D17 0.96153 0.00000 0.00000 -0.00001 -0.00001 0.96153 D18 2.96121 0.00000 0.00000 -0.00001 -0.00001 2.96120 D19 -1.21342 0.00000 0.00000 0.00000 0.00000 -1.21342 D20 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D21 3.03988 0.00000 0.00000 -0.00001 -0.00001 3.03987 D22 1.00146 0.00000 0.00000 -0.00001 -0.00001 1.00145 D23 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D24 -1.11974 0.00000 0.00000 -0.00001 -0.00001 -1.11975 D25 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D26 -3.11065 0.00000 0.00000 0.00000 0.00000 -3.11066 D27 0.92573 0.00000 0.00000 -0.00001 -0.00001 0.92572 D28 -1.11269 0.00000 0.00000 -0.00001 -0.00001 -1.11270 D29 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D30 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D31 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D32 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D33 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D34 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D35 -0.55048 0.00000 0.00000 0.00001 0.00001 -0.55048 D36 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72543 D37 1.55808 0.00000 0.00000 0.00001 0.00001 1.55809 D38 3.00534 0.00000 0.00000 0.00000 0.00000 3.00534 D39 0.83039 0.00000 0.00000 0.00000 0.00000 0.83039 D40 -1.16928 0.00000 0.00000 0.00000 0.00000 -1.16928 D41 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D42 -0.96153 0.00000 0.00000 0.00000 0.00000 -0.96153 D43 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D44 -3.03987 0.00000 0.00000 0.00001 0.00001 -3.03987 D45 0.99651 0.00000 0.00000 0.00000 0.00000 0.99651 D46 -1.00145 0.00000 0.00000 0.00001 0.00001 -1.00145 D47 1.11974 0.00000 0.00000 0.00001 0.00001 1.11975 D48 -1.12706 0.00000 0.00000 0.00000 0.00000 -1.12706 D49 -3.12502 0.00000 0.00000 0.00001 0.00001 -3.12502 D50 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D51 3.11066 0.00000 0.00000 0.00000 0.00000 3.11066 D52 1.11269 0.00000 0.00000 0.00001 0.00001 1.11270 D53 -0.61979 0.00000 0.00000 0.00000 0.00000 -0.61980 D54 -2.64956 0.00000 0.00000 0.00000 0.00000 -2.64956 D55 1.57371 0.00000 0.00000 0.00000 0.00000 1.57371 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 2.16731 0.00000 0.00000 0.00001 0.00001 2.16732 D58 -2.09732 0.00000 0.00000 0.00000 0.00000 -2.09732 D59 -2.16732 0.00000 0.00000 0.00001 0.00001 -2.16732 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 2.01855 0.00000 0.00000 0.00000 0.00000 2.01855 D62 2.09731 0.00000 0.00000 0.00001 0.00001 2.09732 D63 -2.01856 0.00000 0.00000 0.00001 0.00001 -2.01855 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 -0.34149 0.00000 0.00000 0.00000 0.00000 -0.34149 D66 0.61979 0.00000 0.00000 0.00001 0.00001 0.61980 D67 -1.57372 0.00000 0.00000 0.00001 0.00001 -1.57371 D68 2.64956 0.00000 0.00000 0.00001 0.00001 2.64956 D69 0.34150 0.00000 0.00000 -0.00001 -0.00001 0.34149 D70 -0.64758 0.00000 0.00000 0.00001 0.00001 -0.64757 D71 1.28039 0.00000 0.00000 0.00002 0.00002 1.28041 D72 -2.44535 0.00000 0.00000 0.00002 0.00002 -2.44533 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 1.77283 0.00000 0.00000 0.00002 0.00002 1.77285 D75 -1.91796 0.00000 0.00000 0.00002 0.00002 -1.91794 D76 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 2.59240 0.00000 0.00000 0.00000 0.00000 2.59239 D79 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91794 D80 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.16065 0.00000 0.00000 0.00000 0.00000 2.16065 D83 -2.47176 0.00000 0.00000 0.00002 0.00002 -2.47174 D84 0.18715 0.00000 0.00000 0.00001 0.00001 0.18717 D85 0.64758 0.00000 0.00000 0.00000 0.00000 0.64757 D86 -1.28040 0.00000 0.00000 -0.00001 -0.00001 -1.28041 D87 2.44534 0.00000 0.00000 -0.00001 -0.00001 2.44533 D88 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D89 -0.18715 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D90 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D91 -0.30142 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D92 -2.37601 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D93 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D94 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D95 2.37601 0.00000 0.00000 0.00002 0.00002 2.37603 D96 -1.78327 0.00000 0.00000 0.00003 0.00003 -1.78325 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.461264D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,17) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,15) 2.301 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(8,18) 2.34 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R18 R(11,16) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R21 R(15,19) 1.3929 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R23 R(17,20) 1.3929 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6687 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.0004 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.3168 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.9485 -DE/DX = 0.0 ! ! A8 A(7,2,17) 94.1908 -DE/DX = 0.0 ! ! A9 A(14,2,17) 99.4805 -DE/DX = 0.0 ! ! A10 A(4,3,10) 120.6688 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.0004 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3167 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.9485 -DE/DX = 0.0 ! ! A14 A(10,3,15) 94.1907 -DE/DX = 0.0 ! ! A15 A(13,3,15) 99.4806 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5411 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.1648 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.0581 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3238 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.184 -DE/DX = 0.0 ! ! A25 A(7,8,18) 101.5916 -DE/DX = 0.0 ! ! A26 A(3,10,7) 112.8253 -DE/DX = 0.0 ! ! A27 A(3,10,11) 110.1648 -DE/DX = 0.0 ! ! A28 A(3,10,12) 108.0582 -DE/DX = 0.0 ! ! A29 A(7,10,11) 110.9629 -DE/DX = 0.0 ! ! A30 A(7,10,12) 109.184 -DE/DX = 0.0 ! ! A31 A(11,10,12) 105.3238 -DE/DX = 0.0 ! ! A32 A(10,11,16) 101.5918 -DE/DX = 0.0 ! ! A33 A(3,15,16) 88.5811 -DE/DX = 0.0 ! ! A34 A(3,15,17) 107.0504 -DE/DX = 0.0 ! ! A35 A(3,15,19) 102.2644 -DE/DX = 0.0 ! ! A36 A(16,15,17) 127.2474 -DE/DX = 0.0 ! ! A37 A(16,15,19) 116.4619 -DE/DX = 0.0 ! ! A38 A(17,15,19) 108.9511 -DE/DX = 0.0 ! ! A39 A(11,16,15) 104.0164 -DE/DX = 0.0 ! ! A40 A(2,17,15) 107.0505 -DE/DX = 0.0 ! ! A41 A(2,17,18) 88.5814 -DE/DX = 0.0 ! ! A42 A(2,17,20) 102.2643 -DE/DX = 0.0 ! ! A43 A(15,17,18) 127.2473 -DE/DX = 0.0 ! ! A44 A(15,17,20) 108.9511 -DE/DX = 0.0 ! ! A45 A(18,17,20) 116.4619 -DE/DX = 0.0 ! ! A46 A(8,18,17) 104.0164 -DE/DX = 0.0 ! ! A47 A(15,19,21) 105.8377 -DE/DX = 0.0 ! ! A48 A(17,20,21) 105.8377 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A50 A(19,21,22) 109.5611 -DE/DX = 0.0 ! ! A51 A(19,21,23) 109.8905 -DE/DX = 0.0 ! ! A52 A(20,21,22) 109.5611 -DE/DX = 0.0 ! ! A53 A(20,21,23) 109.8905 -DE/DX = 0.0 ! ! A54 A(22,21,23) 110.5834 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -33.2874 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 171.1564 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 66.0242 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 161.0111 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 5.4549 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -99.6773 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.7556 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.7555 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.1564 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -89.2708 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 31.5409 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -47.5777 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 66.9951 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -172.1932 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 55.0918 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 169.6646 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -69.5237 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -57.0956 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 174.1721 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 57.3794 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 64.5759 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -64.1564 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 179.0508 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.2273 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 53.0405 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -63.7523 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 33.2872 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -161.0112 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -171.1563 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -5.4548 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -66.0241 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 99.6774 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -31.5404 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.1559 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 89.2713 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 172.1935 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 47.578 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -66.9948 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 69.524 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -55.0915 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -169.6643 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -174.1719 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 57.0959 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -57.3791 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 64.1566 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -64.5757 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -179.0506 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -53.0402 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.2275 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 63.7526 -DE/DX = 0.0 ! ! D53 D(2,7,8,18) -35.5116 -DE/DX = 0.0 ! ! D54 D(9,7,8,18) -151.8085 -DE/DX = 0.0 ! ! D55 D(10,7,8,18) 90.167 -DE/DX = 0.0 ! ! D56 D(2,7,10,3) -0.0003 -DE/DX = 0.0 ! ! D57 D(2,7,10,11) 124.1778 -DE/DX = 0.0 ! ! D58 D(2,7,10,12) -120.1677 -DE/DX = 0.0 ! ! D59 D(8,7,10,3) -124.1785 -DE/DX = 0.0 ! ! D60 D(8,7,10,11) -0.0003 -DE/DX = 0.0 ! ! D61 D(8,7,10,12) 115.6541 -DE/DX = 0.0 ! ! D62 D(9,7,10,3) 120.1671 -DE/DX = 0.0 ! ! D63 D(9,7,10,11) -115.6548 -DE/DX = 0.0 ! ! D64 D(9,7,10,12) -0.0004 -DE/DX = 0.0 ! ! D65 D(7,8,18,17) -19.566 -DE/DX = 0.0 ! ! D66 D(3,10,11,16) 35.5114 -DE/DX = 0.0 ! ! D67 D(7,10,11,16) -90.1672 -DE/DX = 0.0 ! ! D68 D(12,10,11,16) 151.8083 -DE/DX = 0.0 ! ! D69 D(10,11,16,15) 19.5666 -DE/DX = 0.0 ! ! D70 D(3,15,16,11) -37.1037 -DE/DX = 0.0 ! ! D71 D(17,15,16,11) 73.3607 -DE/DX = 0.0 ! ! D72 D(19,15,16,11) -140.1081 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) -0.0001 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 101.5756 -DE/DX = 0.0 ! ! D75 D(3,15,17,20) -109.8911 -DE/DX = 0.0 ! ! D76 D(16,15,17,2) -101.5755 -DE/DX = 0.0 ! ! D77 D(16,15,17,18) 0.0002 -DE/DX = 0.0 ! ! D78 D(16,15,17,20) 148.5335 -DE/DX = 0.0 ! ! D79 D(19,15,17,2) 109.8909 -DE/DX = 0.0 ! ! D80 D(19,15,17,18) -148.5334 -DE/DX = 0.0 ! ! D81 D(19,15,17,20) -0.0001 -DE/DX = 0.0 ! ! D82 D(3,15,19,21) 123.796 -DE/DX = 0.0 ! ! D83 D(16,15,19,21) -141.6213 -DE/DX = 0.0 ! ! D84 D(17,15,19,21) 10.7232 -DE/DX = 0.0 ! ! D85 D(2,17,18,8) 37.1034 -DE/DX = 0.0 ! ! D86 D(15,17,18,8) -73.3613 -DE/DX = 0.0 ! ! D87 D(20,17,18,8) 140.1078 -DE/DX = 0.0 ! ! D88 D(2,17,20,21) -123.796 -DE/DX = 0.0 ! ! D89 D(15,17,20,21) -10.723 -DE/DX = 0.0 ! ! D90 D(18,17,20,21) 141.6211 -DE/DX = 0.0 ! ! D91 D(15,19,21,20) -17.2699 -DE/DX = 0.0 ! ! D92 D(15,19,21,22) -136.1355 -DE/DX = 0.0 ! ! D93 D(15,19,21,23) 102.174 -DE/DX = 0.0 ! ! D94 D(17,20,21,19) 17.2698 -DE/DX = 0.0 ! ! D95 D(17,20,21,22) 136.1354 -DE/DX = 0.0 ! ! 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 12 minutes 5.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 19 23:18:13 2017.