Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -0.7767 -0.02427 0. C -1.70601 0.62733 0.80358 C -1.70594 -2.08233 0.80349 C -0.77667 -1.43062 -0.00005 H -0.18203 0.52087 -0.72606 H -0.18199 -1.97568 -0.72616 C -3.42848 -0.02703 -0.29363 H -3.16824 0.6891 -1.04972 C -3.42847 -1.42789 -0.29369 H -3.16816 -2.144 -1.04977 H -1.86531 -3.15617 0.71057 H -1.86541 1.70118 0.71078 C -2.09699 -1.49804 2.13692 H -3.08839 -1.88793 2.44369 H -1.37832 -1.86982 2.89697 C -2.09701 0.04292 2.13697 H -3.08838 0.43277 2.44384 H -1.37829 0.41465 2.89701 O -4.49761 -1.89253 0.50372 O -4.49764 0.43752 0.50381 C -5.16159 -0.72753 1.06166 H -6.20357 -0.72753 0.7148 H -5.01856 -0.72757 2.14986 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2712 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9427 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.155 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6312 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6861 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1857 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0277 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2351 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8019 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6295 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6856 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1869 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0267 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2328 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8033 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9432 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.148 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1547 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8274 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7672 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6372 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8448 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2094 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2048 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7668 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8219 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6371 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.848 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.205 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2095 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9048 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9309 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8078 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7649 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.59 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5651 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 122.9917 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8082 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9055 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9301 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.59 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5648 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7648 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.9903 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.402 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.402 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.206 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7399 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2061 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8998 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4471 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8297 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8312 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4607 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.269 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2962 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6037 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7954 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6394 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1671 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1695 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2787 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2624 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4663 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8478 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6111 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4072 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2672 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1917 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0121 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6247 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5441 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5664 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2274 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.692 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5815 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5691 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6497 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2398 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4599 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6044 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2658 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7985 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2934 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6423 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2616 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2806 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4655 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.613 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8448 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4091 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1929 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2649 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.0109 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5389 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5714 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6202 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6899 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5796 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2287 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6498 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2399 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5684 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0003 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.4978 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7861 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5037 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0062 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.7099 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.787 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.7155 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.08 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.3217 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.078 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.0805 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0771 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.3273 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.6546 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.0851 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5454 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0025 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5437 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.255 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5376 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0036 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2049 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2609 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.1979 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0034 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.1235 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.291 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.6502 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5507 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0901 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1258 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.2863 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2865 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.5077 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.827 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2869 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -119.5079 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 113.8265 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 26.1471 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 89.6386 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -89.6395 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -26.148 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2536 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2549 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 -0.776699 -0.024272 0.000000 2 6 0 -1.706013 0.627327 0.803578 3 6 0 -1.705936 -2.082330 0.803492 4 6 0 -0.776670 -1.430623 -0.000052 5 1 0 -0.182025 0.520869 -0.726057 6 1 0 -0.181987 -1.975683 -0.726164 7 6 0 -3.428477 -0.027034 -0.293629 8 1 0 -3.168239 0.689099 -1.049723 9 6 0 -3.428470 -1.427889 -0.293687 10 1 0 -3.168156 -2.143999 -1.049773 11 1 0 -1.865312 -3.156175 0.710566 12 1 0 -1.865409 1.701181 0.710776 13 6 0 -2.096994 -1.498044 2.136915 14 1 0 -3.088385 -1.887932 2.443692 15 1 0 -1.378322 -1.869825 2.896966 16 6 0 -2.097005 0.042922 2.136974 17 1 0 -3.088380 0.432771 2.443843 18 1 0 -1.378292 0.414651 2.897013 19 8 0 -4.497612 -1.892527 0.503717 20 8 0 -4.497635 0.437524 0.503806 21 6 0 -5.161592 -0.727528 1.061655 22 1 0 -6.203565 -0.727526 0.714796 23 1 0 -5.018561 -0.727571 2.149863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390663 0.000000 3 C 2.396807 2.709657 0.000000 4 C 1.406351 2.396802 1.390662 0.000000 5 H 1.085345 2.161864 3.382081 2.165411 0.000000 6 H 2.165410 3.382074 2.161861 1.085346 2.496552 7 C 2.667987 2.144512 2.897424 3.014686 3.320639 8 H 2.707449 2.361492 3.640543 3.363723 3.008411 9 C 3.014678 2.897371 2.144579 2.668009 3.811037 10 H 3.363678 3.640470 2.361458 2.707402 4.015382 11 H 3.390988 3.787996 1.089577 2.160474 4.291619 12 H 2.160481 1.089579 3.788005 3.390992 2.508268 13 C 2.912317 2.539263 1.507426 2.512853 3.992458 14 H 3.845615 3.305670 2.153883 3.394855 4.929154 15 H 3.487181 3.274969 2.129583 2.991253 4.502537 16 C 2.512843 1.507431 2.539253 2.912301 3.477431 17 H 3.394868 2.153894 3.305697 3.845629 4.301503 18 H 2.991196 2.129578 3.274919 3.487115 3.816932 19 O 4.193960 3.772613 2.814133 3.783193 5.095205 20 O 3.783179 2.814079 3.772673 4.193975 4.488207 21 C 4.566067 3.720653 3.720712 4.566082 5.436037 22 H 5.518729 4.698030 4.698088 5.518745 6.316129 23 H 4.807279 3.823769 3.823816 4.807292 5.763818 6 7 8 9 10 6 H 0.000000 7 C 3.811039 0.000000 8 H 4.015402 1.073428 0.000000 9 C 3.320658 1.400855 2.262951 0.000000 10 H 3.008365 2.262976 2.833098 1.073426 0.000000 11 H 2.508254 3.639150 4.425197 2.537510 2.412612 12 H 4.291624 2.537467 2.412682 3.639119 4.425166 13 C 3.477443 3.137557 4.010713 2.772287 3.423394 14 H 4.301492 3.327391 4.341821 2.796523 3.503745 15 H 3.817001 4.216505 5.032718 3.818204 4.342283 16 C 3.992445 2.772281 3.423467 3.137546 4.010654 17 H 4.929170 2.796576 3.503867 3.327430 4.341827 18 H 4.502472 3.818186 4.342345 4.216486 5.032636 19 O 4.488223 2.293224 3.293205 1.412376 2.060103 20 O 5.095215 1.412379 2.060106 2.293224 3.293233 21 C 5.436051 2.308934 3.230821 2.308933 3.230837 22 H 6.316143 3.034588 3.785969 3.034584 3.786001 23 H 5.763832 2.998295 3.958282 2.998295 3.958275 11 12 13 14 15 11 H 0.000000 12 H 4.857356 0.000000 13 C 2.199442 3.510348 0.000000 14 H 2.471452 4.168981 1.108594 0.000000 15 H 2.583060 4.215301 1.110130 1.769209 0.000000 16 C 3.510348 2.199432 1.540966 2.192056 2.180067 17 H 4.169014 2.471446 2.192053 2.320703 2.903716 18 H 4.215274 2.583036 2.180065 2.903757 2.284476 19 O 2.927216 4.459384 2.930174 2.397800 3.931682 20 O 4.459433 2.927162 3.489491 3.340193 4.558639 21 C 4.109386 4.109327 3.337910 2.748591 4.357332 22 H 4.971800 4.971743 4.413620 3.746995 5.417535 23 H 4.232337 4.232278 3.021481 2.271201 3.887705 16 17 18 19 20 16 C 0.000000 17 H 1.108592 0.000000 18 H 1.110131 1.769207 0.000000 19 O 3.489471 3.340215 4.558628 0.000000 20 O 2.930183 2.397867 3.931700 2.330051 0.000000 21 C 3.337903 2.748626 4.357347 1.452373 1.452371 22 H 4.413617 3.747035 5.417555 2.076549 2.076549 23 H 3.021476 2.271215 3.887732 2.082860 2.082862 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097568 1.861089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023493 0.703228 -0.702530 2 6 0 1.094179 1.354827 0.101048 3 6 0 1.094256 -1.354830 0.100962 4 6 0 2.023522 -0.703123 -0.702582 5 1 0 2.618167 1.248369 -1.428587 6 1 0 2.618205 -1.248183 -1.428694 7 6 0 -0.628285 0.700466 -0.996159 8 1 0 -0.368047 1.416599 -1.752253 9 6 0 -0.628278 -0.700389 -0.996217 10 1 0 -0.367964 -1.416499 -1.752303 11 1 0 0.934880 -2.428675 0.008036 12 1 0 0.934783 2.428681 0.008246 13 6 0 0.703198 -0.770544 1.434385 14 1 0 -0.288193 -1.160432 1.741162 15 1 0 1.421870 -1.142325 2.194436 16 6 0 0.703187 0.770422 1.434444 17 1 0 -0.288188 1.160271 1.741313 18 1 0 1.421900 1.142151 2.194483 19 8 0 -1.697420 -1.165027 -0.198813 20 8 0 -1.697443 1.165024 -0.198724 21 6 0 -2.361400 -0.000028 0.359125 22 1 0 -3.403373 -0.000027 0.012266 23 1 0 -2.218369 -0.000071 1.447333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000506 1.0977492 1.0231268 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823847430511 1.328908657739 -1.327589254045 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 3.823847430511 1.328908657739 -1.327589254045 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 3.823847430511 1.328908657739 -1.327589254045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823847430511 1.328908657739 -1.327589254045 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.067698298977 2.560252059374 0.190953092367 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 2.067698298977 2.560252059374 0.190953092367 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 2.067698298977 2.560252059374 0.190953092367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.067698298977 2.560252059374 0.190953092367 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067844556736 -2.560257584661 0.190790575919 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 2.067844556736 -2.560257584661 0.190790575919 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 2.067844556736 -2.560257584661 0.190790575919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067844556736 -2.560257584661 0.190790575919 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.823902621231 -1.328709578962 -1.327687519804 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 3.823902621231 -1.328709578962 -1.327687519804 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 3.823902621231 -1.328709578962 -1.327687519804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.823902621231 -1.328709578962 -1.327687519804 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947618278202 2.359076015892 -2.699638140910 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 4.947618278202 2.359076015892 -2.699638140910 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.947690777748 -2.358723540605 -2.699840341606 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 4.947690777748 -2.358723540605 -2.699840341606 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187286753937 1.323688501309 -1.882467648718 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 -1.187286753937 1.323688501309 -1.882467648718 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 -1.187286753937 1.323688501309 -1.882467648718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187286753937 1.323688501309 -1.882467648718 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.695508402479 2.676983817951 -3.311278239436 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 -0.695508402479 2.676983817951 -3.311278239436 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187273138711 -1.323543800572 -1.882577252834 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 C9 Shell 28 SP 3 bf 83 - 86 -1.187273138711 -1.323543800572 -1.882577252834 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 C9 Shell 29 SP 1 bf 87 - 90 -1.187273138711 -1.323543800572 -1.882577252834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187273138711 -1.323543800572 -1.882577252834 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.695350772249 -2.676795509652 -3.311372725743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.695350772249 -2.676795509652 -3.311372725743 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.766667861351 -4.589530587875 0.015185885295 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 1.766667861351 -4.589530587875 0.015185885295 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.766483215527 4.589541982027 0.015582727783 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 1.766483215527 4.589541982027 0.015582727783 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.328851873188 -1.456117169455 2.710594865210 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 C13 Shell 38 SP 3 bf 104 - 107 1.328851873188 -1.456117169455 2.710594865210 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 C13 Shell 39 SP 1 bf 108 - 111 1.328851873188 -1.456117169455 2.710594865210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.328851873188 -1.456117169455 2.710594865210 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.544605499670 -2.192898985937 3.290319379078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.544605499670 -2.192898985937 3.290319379078 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.686945235307 -2.158681242252 4.146883102236 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.686945235307 -2.158681242252 4.146883102236 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328830660335 1.455886550630 2.710706359052 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 C16 Shell 46 SP 3 bf 123 - 126 1.328830660335 1.455886550630 2.710706359052 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 C16 Shell 47 SP 1 bf 127 - 130 1.328830660335 1.455886550630 2.710706359052 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328830660335 1.455886550630 2.710706359052 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.544596692394 2.192594119831 3.290604727724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.544596692394 2.192594119831 3.290604727724 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.687001295748 2.158352754906 4.146971919364 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 2.687001295748 2.158352754906 4.146971919364 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207658587468 -2.201582666974 -0.375702075567 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 -3.207658587468 -2.201582666974 -0.375702075567 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 -3.207658587468 -2.201582666974 -0.375702075567 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207658587468 -2.201582666974 -0.375702075567 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207702695107 2.201575598676 -0.375533889941 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 -3.207702695107 2.201575598676 -0.375533889941 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 -3.207702695107 2.201575598676 -0.375533889941 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207702695107 2.201575598676 -0.375533889941 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462399267143 -0.000053795388 0.678647943563 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 -4.462399267143 -0.000053795388 0.678647943563 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 -4.462399267143 -0.000053795388 0.678647943563 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462399267143 -0.000053795388 0.678647943563 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.431442875005 -0.000050303897 0.023179426837 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 -6.431442875005 -0.000050303897 0.023179426837 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.192109848618 -0.000135014083 2.735063039179 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 -4.192109848618 -0.000135014083 2.735063039179 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 660.4844756168 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= 8.06D-04 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) = -500.481863780 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 390 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 -- -19.17044 -19.17044 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08807 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49324 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70863 0.72264 0.74506 0.77134 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85087 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00792 1.01482 1.02673 Alpha virt. eigenvalues -- 1.03800 1.09769 1.09869 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18863 1.22327 1.23674 1.28179 1.29231 Alpha virt. eigenvalues -- 1.37841 1.37967 1.42827 1.44447 1.45096 Alpha virt. eigenvalues -- 1.48258 1.50278 1.51870 1.53106 1.62213 Alpha virt. eigenvalues -- 1.64711 1.66556 1.71389 1.73663 1.77199 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85595 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00538 2.02754 2.03239 2.05746 2.10418 Alpha virt. eigenvalues -- 2.12864 2.15875 2.16378 2.21803 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30435 2.31426 2.32075 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41149 2.44513 2.45769 Alpha virt. eigenvalues -- 2.48403 2.52542 2.54762 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69127 2.69857 2.70413 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83402 2.84917 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14238 4.01453 4.14534 4.14961 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37383 4.41236 4.46798 Alpha virt. eigenvalues -- 4.51205 4.67792 4.94095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17044 -10.29326 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00009 0.00009 -0.00008 -0.00017 0.00011 3 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00002 0.00005 0.00002 0.00001 5 2PZ 0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00107 -0.00095 0.00029 0.00046 0.00133 7 3PX -0.00048 0.00036 -0.00030 -0.00004 -0.00070 8 3PY -0.00023 -0.00008 -0.00026 0.00012 -0.00044 9 3PZ 0.00033 -0.00019 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 12 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 16 2 C 1S 0.00001 -0.00001 0.00006 -0.00006 0.00021 17 2S 0.00011 -0.00011 0.00018 -0.00046 0.00108 18 2PX 0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00110 0.00088 -0.00117 0.00188 -0.00514 22 3PX -0.00004 0.00026 0.00025 -0.00102 0.00110 23 3PY 0.00051 -0.00040 0.00082 -0.00045 0.00183 24 3PZ 0.00001 -0.00035 -0.00040 -0.00009 0.00005 25 4XX -0.00003 0.00003 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00001 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00000 0.00002 0.00002 0.00003 -0.00007 31 3 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 32 2S -0.00015 -0.00004 0.00018 -0.00046 -0.00109 33 2PX -0.00004 -0.00004 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00139 0.00022 -0.00117 0.00187 0.00514 37 3PX 0.00016 0.00020 0.00025 -0.00102 -0.00110 38 3PY 0.00064 0.00009 -0.00082 0.00044 0.00183 39 3PZ -0.00019 -0.00030 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00001 0.00005 -0.00003 -0.00008 41 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00000 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00010 -0.00004 47 2S 0.00012 0.00004 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 49 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 50 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 51 3S -0.00140 -0.00029 0.00029 0.00047 -0.00133 52 3PX 0.00059 0.00007 -0.00030 -0.00004 0.00070 53 3PY -0.00016 0.00018 0.00026 -0.00012 -0.00044 54 3PZ -0.00038 0.00000 0.00022 -0.00007 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00001 0.00001 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00003 0.00001 -0.00003 -0.00011 -0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00001 0.00003 0.00003 0.00002 0.00003 62 2S 0.00012 -0.00003 0.00014 -0.00020 0.00037 63 6 H 1S 0.00001 0.00003 0.00003 0.00002 -0.00003 64 2S -0.00012 0.00003 0.00014 -0.00020 -0.00037 65 7 C 1S -0.00001 0.00000 -0.00014 0.70277 -0.70177 66 2S -0.00006 0.00026 -0.00042 0.03474 -0.03589 67 2PX 0.00016 -0.00020 -0.00001 -0.00033 0.00027 68 2PY -0.00006 0.00014 0.00013 0.00018 0.00017 69 2PZ -0.00011 0.00015 0.00001 0.00059 -0.00072 70 3S 0.00122 -0.00179 0.00097 -0.00797 0.02200 71 3PX -0.00082 0.00066 -0.00065 -0.00011 -0.00052 72 3PY 0.00035 -0.00062 -0.00051 -0.00065 -0.00572 73 3PZ 0.00073 -0.00054 0.00076 -0.00113 0.00434 74 4XX -0.00010 0.00011 0.00006 -0.00636 0.00606 75 4YY -0.00013 0.00003 -0.00004 -0.00639 0.00571 76 4ZZ -0.00006 0.00004 -0.00005 -0.00632 0.00595 77 4XY 0.00003 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00006 -0.00007 -0.00016 -0.00016 0.00012 79 4YZ -0.00001 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S -0.00002 0.00013 0.00006 -0.00022 0.00016 81 2S 0.00004 0.00011 0.00033 0.00145 -0.00017 82 9 C 1S 0.00001 0.00000 -0.00014 0.70140 0.70314 83 2S 0.00018 0.00019 -0.00042 0.03467 0.03596 84 2PX -0.00024 -0.00009 -0.00001 -0.00033 -0.00027 85 2PY -0.00012 -0.00009 -0.00013 -0.00018 0.00017 86 2PZ 0.00017 0.00008 0.00001 0.00059 0.00072 87 3S -0.00194 -0.00095 0.00097 -0.00793 -0.02202 88 3PX 0.00104 0.00017 -0.00065 -0.00011 0.00052 89 3PY 0.00061 0.00037 0.00051 0.00067 -0.00572 90 3PZ -0.00090 -0.00010 0.00076 -0.00112 -0.00434 91 4XX 0.00014 0.00004 0.00006 -0.00635 -0.00607 92 4YY 0.00013 -0.00004 -0.00004 -0.00638 -0.00572 93 4ZZ 0.00007 0.00001 -0.00005 -0.00630 -0.00596 94 4XY 0.00007 0.00006 -0.00004 0.00008 -0.00006 95 4XZ -0.00009 -0.00003 -0.00016 -0.00016 -0.00012 96 4YZ -0.00005 -0.00006 0.00000 0.00011 0.00002 97 10 H 1S 0.00008 0.00010 0.00006 -0.00022 -0.00016 98 2S 0.00002 0.00011 0.00033 0.00145 0.00018 99 11 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 100 2S 0.00013 0.00002 -0.00027 -0.00006 0.00002 101 12 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00010 0.00008 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00015 104 2S 0.00006 -0.00006 -0.00010 -0.00016 -0.00035 105 2PX -0.00005 0.00000 0.00009 0.00013 0.00014 106 2PY 0.00001 0.00000 -0.00007 -0.00005 0.00002 107 2PZ -0.00005 -0.00002 0.00002 0.00021 0.00029 108 3S -0.00055 0.00051 0.00078 -0.00016 0.00023 109 3PX 0.00002 -0.00012 -0.00010 -0.00062 -0.00159 110 3PY -0.00039 -0.00002 0.00001 0.00020 0.00098 111 3PZ 0.00060 -0.00004 -0.00057 -0.00026 -0.00039 112 4XX 0.00005 -0.00001 -0.00006 -0.00007 -0.00012 113 4YY 0.00002 0.00000 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00003 0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00011 0.00001 -0.00008 -0.00003 -0.00016 119 2S -0.00040 -0.00025 0.00006 -0.00040 -0.00042 120 15 H 1S -0.00004 -0.00002 0.00002 0.00005 0.00012 121 2S -0.00019 0.00000 0.00017 0.00052 0.00087 122 16 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 123 2S -0.00008 -0.00002 -0.00010 -0.00016 0.00035 124 2PX 0.00004 -0.00002 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00004 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0.00002 146 3S 0.01138 0.00640 0.00167 0.00069 0.00466 147 3PX 0.00039 0.00011 -0.00058 0.00050 0.00092 148 3PY 0.00027 0.00026 -0.00011 -0.00052 0.00056 149 3PZ -0.00013 -0.00006 0.00044 -0.00018 -0.00017 150 4XX -0.00712 -0.00410 -0.00017 -0.00020 -0.00038 151 4YY -0.00716 -0.00419 -0.00050 -0.00007 -0.00044 152 4ZZ -0.00712 -0.00409 -0.00007 -0.00015 -0.00042 153 4XY 0.00002 0.00000 0.00018 -0.00006 -0.00013 154 4XZ 0.00003 0.00004 0.00018 0.00029 0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 156 20 O 1S -0.49807 0.85872 -0.00008 -0.00005 0.00016 157 2S -0.01284 0.02228 -0.00007 -0.00002 0.00050 158 2PX -0.00010 0.00017 0.00008 -0.00008 0.00004 159 2PY 0.00044 -0.00074 0.00000 -0.00003 -0.00003 160 2PZ 0.00009 -0.00011 -0.00006 0.00006 -0.00002 161 3S -0.00670 0.01121 0.00167 0.00070 -0.00466 162 3PX -0.00028 0.00029 -0.00058 0.00050 -0.00092 163 3PY 0.00011 -0.00036 0.00011 0.00052 0.00056 164 3PZ 0.00008 -0.00012 0.00044 -0.00018 0.00017 165 4XX 0.00414 -0.00709 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3PZ 0.28328 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00702 135 4XZ 0.00957 136 4YZ 0.00772 137 17 H 1S 0.52756 138 2S 0.32789 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93239 144 2PY 0.94934 145 2PZ 1.01548 146 3S 1.02323 147 3PX 0.52032 148 3PY 0.56558 149 3PZ 0.58456 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93239 159 2PY 0.94933 160 2PZ 1.01549 161 3S 1.02323 162 3PX 0.52032 163 3PY 0.56557 164 3PZ 0.58457 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70871 174 2PY 0.51736 175 2PZ 0.73270 176 3S 0.47411 177 3PX 0.23615 178 3PY 0.10667 179 3PZ 0.25030 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30639 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926708 0.511377 -0.044491 0.551139 0.368704 -0.050673 2 C 0.511377 5.029752 -0.023854 -0.044488 -0.053713 0.006254 3 C -0.044491 -0.023854 5.029750 0.511391 0.006254 -0.053713 4 C 0.551139 -0.044488 0.511391 4.926680 -0.050672 0.368703 5 H 0.368704 -0.053713 0.006254 -0.050672 0.622236 -0.007450 6 H -0.050673 0.006254 -0.053713 0.368703 -0.007450 0.622237 7 C -0.034445 0.159113 -0.011950 -0.032989 0.001182 -0.000002 8 H -0.006345 -0.031328 0.001796 0.002520 0.000553 0.000003 9 C -0.032992 -0.011949 0.159101 -0.034436 -0.000002 0.001182 10 H 0.002521 0.001795 -0.031326 -0.006345 0.000003 0.000553 11 H 0.007152 0.000206 0.363142 -0.041431 -0.000136 -0.007465 12 H -0.041430 0.363142 0.000206 0.007152 -0.007465 -0.000136 13 C -0.030720 -0.035368 0.375297 -0.021561 -0.000187 0.005456 14 H 0.000943 0.001752 -0.034008 0.003918 0.000016 -0.000192 15 H 0.002113 0.002050 -0.038351 -0.006113 0.000006 -0.000043 16 C -0.021560 0.375292 -0.035369 -0.030721 0.005456 -0.000187 17 H 0.003919 -0.034007 0.001753 0.000943 -0.000192 0.000016 18 H -0.006114 -0.038350 0.002049 0.002114 -0.000043 0.000006 19 O 0.000992 -0.000631 -0.021064 0.001072 0.000002 -0.000032 20 O 0.001072 -0.021066 -0.000631 0.000992 -0.000032 0.000002 21 C -0.000148 0.000315 0.000314 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000909 0.000908 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034445 -0.006345 -0.032992 0.002521 0.007152 -0.041430 2 C 0.159113 -0.031328 -0.011949 0.001795 0.000206 0.363142 3 C -0.011950 0.001796 0.159101 -0.031326 0.363142 0.000206 4 C -0.032989 0.002520 -0.034436 -0.006345 -0.041431 0.007152 5 H 0.001182 0.000553 -0.000002 0.000003 -0.000136 -0.007465 6 H -0.000002 0.000003 0.001182 0.000553 -0.007465 -0.000136 7 C 4.956467 0.382447 0.452984 -0.039908 0.001869 -0.014278 8 H 0.382447 0.551252 -0.039910 -0.001043 -0.000049 -0.001370 9 C 0.452984 -0.039910 4.956465 0.382447 -0.014277 0.001869 10 H -0.039908 -0.001043 0.382447 0.551243 -0.001370 -0.000049 11 H 0.001869 -0.000049 -0.014277 -0.001370 0.610285 -0.000004 12 H -0.014278 -0.001370 0.001869 -0.000049 -0.000004 0.610285 13 C -0.018635 0.000292 -0.009651 0.001367 -0.050001 0.005444 14 H 0.001399 -0.000069 -0.012455 0.000687 -0.000703 -0.000175 15 H 0.000377 0.000006 0.002675 -0.000098 -0.000811 -0.000125 16 C -0.009654 0.001367 -0.018638 0.000292 0.005444 -0.050001 17 H -0.012452 0.000687 0.001399 -0.000069 -0.000175 -0.000703 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 O -0.032246 0.002415 0.209175 -0.037954 0.001399 -0.000023 20 O 0.209171 -0.037954 -0.032245 0.002415 -0.000023 0.001399 21 C -0.052126 0.005572 -0.052125 0.005572 -0.000094 -0.000094 22 H 0.003054 0.000111 0.003054 0.000111 0.000001 0.000001 23 H 0.005197 -0.000368 0.005197 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030720 0.000943 0.002113 -0.021560 0.003919 -0.006114 2 C -0.035368 0.001752 0.002050 0.375292 -0.034007 -0.038350 3 C 0.375297 -0.034008 -0.038351 -0.035369 0.001753 0.002049 4 C -0.021561 0.003918 -0.006113 -0.030721 0.000943 0.002114 5 H -0.000187 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000187 0.000016 0.000006 7 C -0.018635 0.001399 0.000377 -0.009654 -0.012452 0.002675 8 H 0.000292 -0.000069 0.000006 0.001367 0.000687 -0.000098 9 C -0.009651 -0.012455 0.002675 -0.018638 0.001399 0.000377 10 H 0.001367 0.000687 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050001 -0.000703 -0.000811 0.005444 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.050001 -0.000703 -0.000811 13 C 5.061497 0.352023 0.372527 0.339177 -0.030481 -0.032924 14 H 0.352023 0.608718 -0.040776 -0.030480 -0.014024 0.004663 15 H 0.372527 -0.040776 0.604333 -0.032925 0.004663 -0.013179 16 C 0.339177 -0.030480 -0.032925 5.061502 0.352024 0.372525 17 H -0.030481 -0.014024 0.004663 0.352024 0.608716 -0.040776 18 H -0.032924 0.004663 -0.013179 0.372525 -0.040776 0.604333 19 O -0.007167 0.016355 0.000097 0.001087 -0.000046 -0.000035 20 O 0.001086 -0.000046 -0.000035 -0.007164 0.016353 0.000097 21 C -0.000420 -0.000779 -0.000022 -0.000420 -0.000778 -0.000022 22 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000555 -0.001634 0.000047 0.000555 -0.001633 0.000047 19 20 21 22 23 1 C 0.000992 0.001072 -0.000148 0.000013 -0.000070 2 C -0.000631 -0.021066 0.000315 -0.000132 0.000909 3 C -0.021064 -0.000631 0.000314 -0.000132 0.000908 4 C 0.001072 0.000992 -0.000148 0.000013 -0.000070 5 H 0.000002 -0.000032 0.000000 0.000000 0.000000 6 H -0.000032 0.000002 0.000000 0.000000 0.000000 7 C -0.032246 0.209171 -0.052126 0.003054 0.005197 8 H 0.002415 -0.037954 0.005572 0.000111 -0.000368 9 C 0.209175 -0.032245 -0.052125 0.003054 0.005197 10 H -0.037954 0.002415 0.005572 0.000111 -0.000368 11 H 0.001399 -0.000023 -0.000094 0.000001 0.000011 12 H -0.000023 0.001399 -0.000094 0.000001 0.000011 13 C -0.007167 0.001086 -0.000420 0.000098 0.000555 14 H 0.016355 -0.000046 -0.000779 0.000316 -0.001634 15 H 0.000097 -0.000035 -0.000022 -0.000002 0.000047 16 C 0.001087 -0.007164 -0.000420 0.000098 0.000555 17 H -0.000046 0.016353 -0.000778 0.000316 -0.001633 18 H -0.000035 0.000097 -0.000022 -0.000002 0.000047 19 O 8.238468 -0.040236 0.246434 -0.037519 -0.047739 20 O -0.040236 8.238476 0.246436 -0.037520 -0.047739 21 C 0.246434 0.246436 4.680551 0.364831 0.357226 22 H -0.037519 -0.037520 0.364831 0.610348 -0.062044 23 H -0.047739 -0.047739 0.357226 -0.062044 0.641507 Mulliken charges: 1 1 C -0.107664 2 C -0.157069 3 C -0.157072 4 C -0.107665 5 H 0.115481 6 H 0.115482 7 C 0.082751 8 H 0.169513 9 C 0.082754 10 H 0.169517 11 H 0.127153 12 H 0.127154 13 C -0.277703 14 H 0.144551 15 H 0.143586 16 C -0.277700 17 H 0.144549 18 H 0.143587 19 O -0.492804 20 O -0.492807 21 C 0.199923 22 H 0.154989 23 H 0.149495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007817 2 C -0.029915 3 C -0.029919 4 C 0.007817 7 C 0.252264 9 C 0.252271 13 C 0.010434 16 C 0.010436 19 O -0.492804 20 O -0.492807 21 C 0.504407 APT charges: 1 1 C -0.484303 2 C -0.592987 3 C -0.592970 4 C -0.484292 5 H 0.584585 6 H 0.584582 7 C -0.365249 8 H 0.517984 9 C -0.365229 10 H 0.517972 11 H 0.460216 12 H 0.460220 13 C -0.861222 14 H 0.334915 15 H 0.546146 16 C -0.861224 17 H 0.334927 18 H 0.546141 19 O -0.345459 20 O -0.345464 21 C -0.539853 22 H 0.630648 23 H 0.319913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100282 2 C -0.132767 3 C -0.132753 4 C 0.100290 7 C 0.152735 9 C 0.152743 13 C 0.019839 16 C 0.019845 19 O -0.345459 20 O -0.345464 21 C 0.410708 Electronic spatial extent (au): = 1390.8945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8578 YY= -66.1588 ZZ= -61.7286 XY= 0.0001 XZ= -2.6016 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2760 YY= -1.5771 ZZ= 2.8531 XY= 0.0001 XZ= -2.6016 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8802 YYY= 0.0005 ZZZ= -2.9511 XYY= 5.2690 XXY= -0.0004 XXZ= 1.4965 XZZ= -3.9428 YZZ= -0.0002 YYZ= -5.0907 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6501 YYYY= -454.7220 ZZZZ= -407.1426 XXXY= 0.0018 XXXZ= -19.5344 YYYX= 0.0000 YYYZ= 0.0004 ZZZX= 0.3718 ZZZY= 0.0008 XXYY= -253.5629 XXZZ= -216.4422 YYZZ= -137.9507 XXYZ= -0.0009 YYXZ= -3.5040 ZZXY= -0.0007 N-N= 6.604844756168D+02 E-N=-2.486022719175D+03 KE= 4.958093639031D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170440 29.026819 2 O -19.170435 29.026980 3 O -10.293256 15.889667 4 O -10.241241 15.882509 5 O -10.240713 15.893946 6 O -10.188199 15.891614 7 O -10.188174 15.884871 8 O -10.180508 15.882655 9 O -10.180311 15.889293 10 O -10.166798 15.876190 11 O -10.166286 15.886106 12 O -1.088075 2.283563 13 O -0.999386 2.767642 14 O -0.835080 1.394702 15 O -0.760560 1.677555 16 O -0.734135 1.497465 17 O -0.732313 1.513679 18 O -0.641317 1.900750 19 O -0.612374 1.610893 20 O -0.599431 1.542371 21 O -0.587121 1.401535 22 O -0.527543 1.247175 23 O -0.511451 1.103908 24 O -0.493561 1.049534 25 O -0.470954 1.359553 26 O -0.443156 1.027568 27 O -0.442927 1.608595 28 O -0.434994 1.690231 29 O -0.406475 1.392581 30 O -0.399568 1.219041 31 O -0.388387 1.812084 32 O -0.385877 1.223088 33 O -0.372176 1.422926 34 O -0.355787 1.385042 35 O -0.347160 2.473868 36 O -0.324463 1.482246 37 O -0.317522 1.405711 38 O -0.313660 1.774067 39 O -0.279440 1.502608 40 O -0.202589 1.352033 41 O -0.183883 1.752018 42 V 0.000731 1.510761 43 V 0.017740 1.637697 44 V 0.080533 0.954770 45 V 0.107050 1.041296 46 V 0.113911 1.991233 47 V 0.120983 0.961854 48 V 0.125971 1.514249 49 V 0.132781 1.334196 50 V 0.144513 1.273968 51 V 0.146382 1.254291 52 V 0.164469 1.925030 53 V 0.168396 1.646689 54 V 0.175845 1.299190 55 V 0.191580 1.262856 56 V 0.192286 1.997539 57 V 0.203077 1.233119 58 V 0.228769 1.228860 59 V 0.235369 1.167237 60 V 0.242941 1.427163 61 V 0.252969 1.464725 62 V 0.309579 1.689258 63 V 0.313848 1.507985 64 V 0.327887 1.919395 65 V 0.358490 2.545054 66 V 0.437469 1.981466 67 V 0.471551 1.808779 68 V 0.475910 1.813638 69 V 0.493244 1.677191 70 V 0.513316 2.067653 71 V 0.522682 1.954708 72 V 0.542350 2.475982 73 V 0.544413 1.920736 74 V 0.552831 1.951707 75 V 0.561824 2.277109 76 V 0.574676 2.142387 77 V 0.605498 2.269688 78 V 0.618987 1.980473 79 V 0.636774 1.989869 80 V 0.646223 2.490628 81 V 0.677808 2.473483 82 V 0.688272 2.500676 83 V 0.708626 2.479223 84 V 0.722639 2.480973 85 V 0.745058 2.569197 86 V 0.771344 2.526886 87 V 0.778570 2.228365 88 V 0.801052 2.668500 89 V 0.807646 2.458878 90 V 0.816148 2.575137 91 V 0.834038 2.514397 92 V 0.850868 2.703776 93 V 0.851658 2.261046 94 V 0.856990 2.778638 95 V 0.881761 2.806140 96 V 0.882720 2.627017 97 V 0.888652 2.727652 98 V 0.893899 2.460827 99 V 0.896012 2.577751 100 V 0.914001 2.683283 101 V 0.924716 2.584057 102 V 0.941923 2.582433 103 V 0.952602 2.695547 104 V 1.007924 2.239675 105 V 1.014822 2.432062 106 V 1.026731 2.835720 107 V 1.038002 2.336658 108 V 1.097687 3.176144 109 V 1.098686 2.941566 110 V 1.129616 2.461329 111 V 1.187400 2.701318 112 V 1.188625 3.037472 113 V 1.223268 2.411659 114 V 1.236741 2.496338 115 V 1.281793 2.619694 116 V 1.292307 2.575712 117 V 1.378405 2.658368 118 V 1.379673 2.833188 119 V 1.428274 2.612401 120 V 1.444474 2.590100 121 V 1.450963 2.632997 122 V 1.482582 2.611938 123 V 1.502784 2.854333 124 V 1.518700 2.814844 125 V 1.531056 2.760461 126 V 1.622135 2.793525 127 V 1.647108 2.765037 128 V 1.665556 2.877734 129 V 1.713889 2.911133 130 V 1.736635 2.905702 131 V 1.771989 2.929489 132 V 1.775581 3.074898 133 V 1.795610 3.099245 134 V 1.855946 3.224077 135 V 1.862777 3.107620 136 V 1.899396 3.317382 137 V 1.915596 3.229677 138 V 1.931429 3.860296 139 V 1.969217 3.391301 140 V 1.987777 3.402547 141 V 1.993938 3.617210 142 V 2.005380 3.415514 143 V 2.027540 3.666306 144 V 2.032386 3.533111 145 V 2.057463 3.452178 146 V 2.104180 3.470992 147 V 2.128640 3.540911 148 V 2.158753 3.709469 149 V 2.163780 3.695823 150 V 2.218034 3.479206 151 V 2.240140 3.498049 152 V 2.258265 3.596308 153 V 2.270200 3.522861 154 V 2.304348 3.965488 155 V 2.314256 3.629583 156 V 2.320752 3.612399 157 V 2.385411 3.744529 158 V 2.409823 3.825991 159 V 2.411494 3.714464 160 V 2.445134 3.898551 161 V 2.457689 3.856387 162 V 2.484027 3.900995 163 V 2.525424 3.951363 164 V 2.547624 4.030085 165 V 2.595618 4.300138 166 V 2.629202 4.423014 167 V 2.673295 4.227673 168 V 2.691267 4.250892 169 V 2.698567 4.367735 170 V 2.704131 4.335381 171 V 2.737002 4.261338 172 V 2.756527 4.301627 173 V 2.834018 4.415794 174 V 2.849168 4.641293 175 V 2.859959 4.635445 176 V 2.945386 4.770563 177 V 3.118516 4.888244 178 V 3.142377 4.867345 179 V 4.014532 10.856205 180 V 4.145345 10.684813 181 V 4.149612 10.153374 182 V 4.251754 10.325629 183 V 4.276314 10.302857 184 V 4.373829 10.564972 185 V 4.412363 10.414517 186 V 4.467982 10.422176 187 V 4.512055 10.458608 188 V 4.677923 10.784329 189 V 4.940953 11.864829 Total kinetic energy from orbitals= 4.958093639031D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.538 0.001 175.149 -1.195 0.001 128.422 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 0.018753941 -0.018686707 0.000429258 2 6 -0.019803152 -0.001094602 -0.007024294 3 6 -0.019801463 0.001096187 -0.007026853 4 6 0.018751560 0.018687284 0.000431673 5 1 -0.000353505 0.000822705 -0.002244460 6 1 -0.000353151 -0.000822452 -0.002243596 7 6 -0.001344320 0.021222872 0.022351650 8 1 -0.003594554 -0.005362340 -0.009558200 9 6 -0.001347562 -0.021226469 0.022352657 10 1 -0.003596788 0.005364773 -0.009561041 11 1 0.004468983 -0.000259012 0.000204191 12 1 0.004468885 0.000258250 0.000202134 13 6 -0.000891239 -0.008983543 0.012542896 14 1 0.008483085 0.000240118 -0.003087236 15 1 -0.004649062 0.001711049 -0.004545258 16 6 -0.000888820 0.008981897 0.012544148 17 1 0.008481386 -0.000239404 -0.003088143 18 1 -0.004649653 -0.001710770 -0.004545821 19 8 -0.007529087 0.017447801 -0.001525498 20 8 -0.007529375 -0.017448228 -0.001526607 21 6 0.021050280 0.000000815 -0.021551024 22 1 -0.000672529 -0.000000414 0.008314943 23 1 -0.007453860 0.000000192 -0.001845519 ------------------------------------------------------------------- Cartesian Forces: Max 0.022352657 RMS 0.010074704 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015312844 RMS 0.003643898 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 --- -0.04346 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35164 Eigenvalues --- 0.35183 0.36043 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40994 0.43345 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55207 -0.55203 -0.18644 0.18643 -0.13884 D67 R13 D54 D56 D34 1 0.13883 0.13838 -0.11771 0.11771 -0.11477 RFO step: Lambda0=4.428413690D-03 Lambda=-1.42169695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191060 RMS(Int)= 0.00050423 Iteration 2 RMS(Cart)= 0.00052605 RMS(Int)= 0.00021430 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.01531 0.00000 -0.00358 -0.00383 2.62414 R2 2.65762 -0.01366 0.00000 -0.00169 -0.00221 2.65541 R3 2.05101 0.00172 0.00000 0.00360 0.00360 2.05460 R4 4.05254 0.00079 0.00000 0.17511 0.17527 4.22781 R5 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R6 2.84863 0.00305 0.00000 0.00835 0.00847 2.85711 R7 2.62797 0.01531 0.00000 -0.00358 -0.00383 2.62414 R8 4.05267 0.00079 0.00000 0.17510 0.17527 4.22794 R9 2.05900 -0.00042 0.00000 -0.00085 -0.00085 2.05815 R10 2.84862 0.00305 0.00000 0.00835 0.00848 2.85710 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.02849 0.00228 0.00000 0.00378 0.00378 2.03226 R13 2.64723 0.00405 0.00000 -0.01757 -0.01702 2.63021 R14 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64270 R15 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R16 2.66900 -0.00857 0.00000 -0.02611 -0.02631 2.64269 R17 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R19 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R20 4.29195 0.00202 0.00000 0.05762 0.05768 4.34963 R21 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R22 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R23 4.29197 0.00202 0.00000 0.05761 0.05768 4.34965 R24 2.74459 -0.01321 0.00000 -0.03749 -0.03754 2.70705 R25 2.74458 -0.01321 0.00000 -0.03749 -0.03754 2.70705 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 A1 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A2 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10598 A3 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A4 1.66908 0.00668 0.00000 0.03128 0.03105 1.70013 A5 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A6 2.09764 -0.00051 0.00000 0.00063 0.00113 2.09877 A7 1.71091 0.00004 0.00000 0.00502 0.00552 1.71643 A8 1.69707 -0.00308 0.00000 -0.03395 -0.03402 1.66306 A9 2.00367 0.00024 0.00000 0.01006 0.01001 2.01368 A10 1.66905 0.00668 0.00000 0.03128 0.03105 1.70010 A11 2.10636 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A12 2.09766 -0.00051 0.00000 0.00063 0.00113 2.09879 A13 1.71089 0.00004 0.00000 0.00503 0.00554 1.71642 A14 1.69703 -0.00308 0.00000 -0.03395 -0.03401 1.66302 A15 2.00369 0.00024 0.00000 0.01005 0.01000 2.01370 A16 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A17 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A18 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10597 A19 1.53288 0.00303 0.00000 0.00499 0.00433 1.53721 A20 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87227 A21 1.79136 0.00537 0.00000 0.01992 0.01976 1.81112 A22 2.30113 -0.00510 0.00000 -0.03760 -0.03740 2.26373 A23 1.94097 0.00390 0.00000 0.03389 0.03379 1.97476 A24 1.90598 -0.00242 0.00000 -0.00155 -0.00170 1.90428 A25 1.88089 -0.00063 0.00000 -0.00869 -0.00863 1.87225 A26 1.53278 0.00303 0.00000 0.00502 0.00435 1.53713 A27 1.79136 0.00537 0.00000 0.01992 0.01976 1.81112 A28 2.30118 -0.00510 0.00000 -0.03762 -0.03741 2.26377 A29 1.90599 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A30 1.94097 0.00391 0.00000 0.03389 0.03379 1.97477 A31 1.91820 -0.00015 0.00000 0.00338 0.00377 1.92197 A32 1.88375 0.00038 0.00000 -0.00509 -0.00512 1.87863 A33 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A34 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A35 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A36 1.91227 0.00039 0.00000 -0.00330 -0.00302 1.90925 A37 2.14661 -0.00067 0.00000 0.00470 0.00484 2.15145 A38 1.96887 -0.00116 0.00000 -0.00095 -0.00131 1.96756 A39 1.91821 -0.00015 0.00000 0.00338 0.00377 1.92198 A40 1.88374 0.00038 0.00000 -0.00509 -0.00512 1.87861 A41 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A42 1.91227 0.00039 0.00000 -0.00330 -0.00302 1.90925 A43 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A44 2.14659 -0.00067 0.00000 0.00471 0.00485 2.15143 A45 1.87452 0.00011 0.00000 -0.00453 -0.00452 1.86999 A46 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A49 1.89787 -0.00030 0.00000 0.00783 0.00759 1.90546 A50 1.88855 0.00115 0.00000 0.01768 0.01732 1.90588 A51 1.89787 -0.00030 0.00000 0.00783 0.00759 1.90546 A52 2.02283 -0.00537 0.00000 -0.05678 -0.05658 1.96626 A53 1.07245 -0.00008 0.00000 -0.00571 -0.00590 1.06656 A54 1.81217 -0.00011 0.00000 -0.00101 -0.00103 1.81114 A55 1.81220 -0.00011 0.00000 -0.00101 -0.00103 1.81117 D1 -1.15996 0.00333 0.00000 0.01117 0.01148 -1.14848 D2 -2.95430 -0.00061 0.00000 -0.01160 -0.01131 -2.96561 D3 0.61603 0.00369 0.00000 -0.00945 -0.00927 0.60676 D4 1.80823 0.00098 0.00000 -0.02041 -0.02027 1.78795 D5 0.01388 -0.00297 0.00000 -0.04319 -0.04306 -0.02917 D6 -2.69897 0.00133 0.00000 -0.04104 -0.04102 -2.73999 D7 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D8 2.96998 -0.00234 0.00000 -0.03191 -0.03218 2.93780 D9 -2.97002 0.00234 0.00000 0.03192 0.03219 -2.93783 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 -1.31386 0.00195 0.00000 0.02336 0.02342 -1.29044 D12 1.01687 -0.00249 0.00000 -0.01741 -0.01716 0.99971 D13 3.02756 -0.00299 0.00000 -0.01346 -0.01351 3.01404 D14 0.81765 0.00210 0.00000 0.01877 0.01890 0.83655 D15 -3.13481 -0.00233 0.00000 -0.02200 -0.02169 3.12669 D16 -1.12412 -0.00284 0.00000 -0.01804 -0.01804 -1.14216 D17 2.84955 0.00168 0.00000 0.02273 0.02294 2.87249 D18 -1.10290 -0.00276 0.00000 -0.01804 -0.01765 -1.12055 D19 0.90778 -0.00326 0.00000 -0.01409 -0.01400 0.89379 D20 -0.58686 -0.00322 0.00000 0.01122 0.01104 -0.57583 D21 -2.74966 -0.00349 0.00000 -0.00006 -0.00007 -2.74974 D22 1.52832 -0.00320 0.00000 0.00298 0.00294 1.53126 D23 1.17334 0.00264 0.00000 0.02740 0.02697 1.20031 D24 -0.98946 0.00238 0.00000 0.01612 0.01586 -0.97360 D25 -2.99466 0.00267 0.00000 0.01915 0.01887 -2.97579 D26 2.95954 0.00120 0.00000 0.01837 0.01822 2.97776 D27 0.79674 0.00094 0.00000 0.00709 0.00711 0.80385 D28 -1.20846 0.00123 0.00000 0.01013 0.01013 -1.19834 D29 1.15994 -0.00333 0.00000 -0.01117 -0.01148 1.14846 D30 -1.80824 -0.00098 0.00000 0.02041 0.02027 -1.78797 D31 2.95425 0.00061 0.00000 0.01161 0.01132 2.96557 D32 -0.01394 0.00297 0.00000 0.04320 0.04307 0.02913 D33 -0.61599 -0.00369 0.00000 0.00945 0.00927 -0.60672 D34 2.69902 -0.00134 0.00000 0.04103 0.04101 2.74003 D35 -1.01686 0.00249 0.00000 0.01742 0.01717 -0.99969 D36 1.31389 -0.00195 0.00000 -0.02337 -0.02343 1.29046 D37 -3.02754 0.00299 0.00000 0.01346 0.01351 -3.01403 D38 3.13484 0.00233 0.00000 0.02199 0.02168 -3.12666 D39 -0.81760 -0.00211 0.00000 -0.01879 -0.01891 -0.83651 D40 1.12415 0.00284 0.00000 0.01804 0.01803 1.14218 D41 1.10292 0.00276 0.00000 0.01804 0.01765 1.12057 D42 -2.84951 -0.00168 0.00000 -0.02274 -0.02295 -2.87246 D43 -0.90776 0.00326 0.00000 0.01408 0.01400 -0.89377 D44 2.74957 0.00349 0.00000 0.00007 0.00008 2.74965 D45 -1.52841 0.00320 0.00000 -0.00297 -0.00293 -1.53134 D46 0.58678 0.00322 0.00000 -0.01122 -0.01103 0.57575 D47 0.98943 -0.00238 0.00000 -0.01611 -0.01586 0.97357 D48 2.99463 -0.00267 0.00000 -0.01915 -0.01887 2.97576 D49 -1.17336 -0.00265 0.00000 -0.02740 -0.02697 -1.20033 D50 -0.79674 -0.00094 0.00000 -0.00710 -0.00712 -0.80386 D51 1.20846 -0.00123 0.00000 -0.01014 -0.01014 1.19833 D52 -2.95953 -0.00120 0.00000 -0.01838 -0.01823 -2.97776 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -1.80638 -0.00099 0.00000 0.02189 0.02158 -1.78480 D55 1.93358 0.00477 0.00000 0.01809 0.01784 1.95142 D56 1.80648 0.00098 0.00000 -0.02191 -0.02160 1.78488 D57 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D58 -2.54312 0.00576 0.00000 -0.00382 -0.00376 -2.54688 D59 -1.93360 -0.00478 0.00000 -0.01809 -0.01784 -1.95144 D60 2.54322 -0.00576 0.00000 0.00380 0.00374 2.54695 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -1.95617 -0.00008 0.00000 0.01349 0.01346 -1.94270 D63 2.71088 -0.00651 0.00000 -0.00814 -0.00839 2.70248 D64 0.03627 0.00082 0.00000 0.01264 0.01256 0.04882 D65 1.95617 0.00008 0.00000 -0.01350 -0.01346 1.94271 D66 -0.03625 -0.00082 0.00000 -0.01264 -0.01255 -0.04881 D67 -2.71097 0.00651 0.00000 0.00816 0.00841 -2.70256 D68 -1.72185 0.00041 0.00000 -0.02538 -0.02540 -1.74724 D69 2.53221 0.00023 0.00000 -0.02016 -0.02025 2.51196 D70 0.46330 -0.00052 0.00000 -0.01904 -0.01930 0.44401 D71 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D72 2.15624 -0.00034 0.00000 0.00918 0.00933 2.16558 D73 -2.09885 0.00000 0.00000 0.00936 0.00941 -2.08944 D74 -2.15614 0.00034 0.00000 -0.00919 -0.00934 -2.16548 D75 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00006 D76 2.02816 0.00035 0.00000 0.00017 0.00007 2.02823 D77 2.09895 0.00000 0.00000 -0.00937 -0.00942 2.08953 D78 -2.02804 -0.00035 0.00000 -0.00018 -0.00008 -2.02812 D79 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D80 -0.50830 0.00079 0.00000 0.02370 0.02383 -0.48447 D81 1.20936 0.00071 0.00000 0.02209 0.02219 1.23155 D82 1.72177 -0.00041 0.00000 0.02538 0.02540 1.74717 D83 -0.46340 0.00052 0.00000 0.01905 0.01930 -0.44409 D84 -2.53230 -0.00023 0.00000 0.02016 0.02026 -2.51204 D85 0.50834 -0.00079 0.00000 -0.02370 -0.02384 0.48450 D86 -1.20927 -0.00071 0.00000 -0.02210 -0.02219 -1.23147 D87 0.05736 0.00152 0.00000 0.02046 0.02050 0.07786 D88 2.08580 0.00575 0.00000 0.05532 0.05564 2.14145 D89 -1.98666 -0.00038 0.00000 0.00154 0.00163 -1.98502 D90 -0.05737 -0.00152 0.00000 -0.02046 -0.02050 -0.07786 D91 -2.08581 -0.00575 0.00000 -0.05533 -0.05564 -2.14145 D92 1.98665 0.00038 0.00000 -0.00154 -0.00163 1.98501 D93 0.45635 0.00257 0.00000 0.01373 0.01388 0.47023 D94 1.56449 0.00246 0.00000 0.00748 0.00743 1.57192 D95 -1.56450 -0.00246 0.00000 -0.00748 -0.00743 -1.57193 D96 -0.45637 -0.00257 0.00000 -0.01373 -0.01388 -0.47024 D97 2.58751 0.00006 0.00000 0.00313 0.00323 2.59074 D98 -2.58754 -0.00006 0.00000 -0.00312 -0.00322 -2.59076 Item Value Threshold Converged? Maximum Force 0.015313 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121714 0.001800 NO RMS Displacement 0.031913 0.001200 NO Predicted change in Energy=-4.919881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727636 -0.024857 0.024666 2 6 0 -1.665004 0.632716 0.810319 3 6 0 -1.664930 -2.087717 0.810230 4 6 0 -0.727607 -1.430038 0.024615 5 1 0 -0.143418 0.519016 -0.713575 6 1 0 -0.143375 -1.973831 -0.713674 7 6 0 -3.489712 -0.031539 -0.300784 8 1 0 -3.219369 0.655474 -1.082751 9 6 0 -3.489710 -1.423388 -0.300842 10 1 0 -3.219304 -2.110364 -1.082818 11 1 0 -1.800904 -3.163528 0.708556 12 1 0 -1.801005 1.708534 0.708755 13 6 0 -2.090169 -1.503520 2.138297 14 1 0 -3.075859 -1.897686 2.426898 15 1 0 -1.387286 -1.869579 2.904642 16 6 0 -2.090180 0.048399 2.138358 17 1 0 -3.075858 0.442527 2.427047 18 1 0 -1.387258 0.414406 2.904693 19 8 0 -4.547047 -1.881198 0.491697 20 8 0 -4.547066 0.426192 0.491786 21 6 0 -5.184356 -0.727529 1.052918 22 1 0 -6.245613 -0.727529 0.769728 23 1 0 -5.037070 -0.727571 2.139803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388637 0.000000 3 C 2.398129 2.720434 0.000000 4 C 1.405181 2.398124 1.388635 0.000000 5 H 1.087248 2.156480 3.381130 2.164489 0.000000 6 H 2.164488 3.381124 2.156475 1.087249 2.492847 7 C 2.781192 2.237263 2.965139 3.113022 3.416313 8 H 2.810330 2.449547 3.677602 3.432855 3.101029 9 C 3.113020 2.965096 2.237328 2.781218 3.891137 10 H 3.432822 3.677540 2.449535 2.810303 4.063379 11 H 3.386866 3.800038 1.089125 2.150518 4.281453 12 H 2.150522 1.089126 3.800044 3.386866 2.487081 13 C 2.917255 2.551038 1.511912 2.515875 4.001708 14 H 3.846084 3.317646 2.154170 3.391747 4.929729 15 H 3.483159 3.274873 2.123966 2.987127 4.510442 16 C 2.515867 1.511915 2.551030 2.917240 3.484951 17 H 3.391759 2.154179 3.317673 3.846097 4.297506 18 H 2.987074 2.123960 3.274828 3.483097 3.827525 19 O 4.272238 3.837637 2.907011 3.874252 5.158067 20 O 3.874235 2.906957 3.837689 4.272248 4.566577 21 C 4.627461 3.780867 3.780921 4.627476 5.485018 22 H 5.612212 4.778482 4.778536 5.612227 6.402409 23 H 4.851683 3.871529 3.871575 4.851695 5.800308 6 7 8 9 10 6 H 0.000000 7 C 3.891137 0.000000 8 H 4.063398 1.075428 0.000000 9 C 3.416339 1.391849 2.237439 0.000000 10 H 3.101007 2.237456 2.765838 1.075426 0.000000 11 H 2.487070 3.698674 4.450348 2.626601 2.515956 12 H 4.281455 2.626548 2.515986 3.698641 4.450313 13 C 3.484959 3.174045 4.038749 2.813278 3.466812 14 H 4.297495 3.330770 4.342448 2.799428 3.519079 15 H 3.827584 4.251275 5.062778 3.859326 4.394782 16 C 4.001694 2.813271 3.466864 3.174041 4.038707 17 H 4.929744 2.799477 3.519179 3.330809 4.342462 18 H 4.510378 3.859309 4.394821 4.251264 5.062717 19 O 4.566599 2.273152 3.267464 1.398453 2.072322 20 O 5.158076 1.398457 2.072322 2.273150 3.267483 21 C 5.485035 2.277878 3.214802 2.277874 3.214814 22 H 6.402426 3.037332 3.808218 3.037325 3.808242 23 H 5.800323 2.972413 3.949899 2.972412 3.949896 11 12 13 14 15 11 H 0.000000 12 H 4.872061 0.000000 13 C 2.209855 3.527675 0.000000 14 H 2.486075 4.193100 1.100110 0.000000 15 H 2.582282 4.218527 1.102420 1.755081 0.000000 16 C 3.527675 2.209849 1.551919 2.200470 2.181717 17 H 4.193131 2.486071 2.200468 2.340213 2.902621 18 H 4.218498 2.582266 2.181716 2.902659 2.283984 19 O 3.038535 4.524824 2.981640 2.430981 3.975742 20 O 4.524874 3.038475 3.531449 3.362962 4.590931 21 C 4.183350 4.183290 3.369599 2.775400 4.376174 22 H 5.068853 5.068792 4.443293 3.763352 5.428211 23 H 4.295943 4.295884 3.047347 2.301725 3.900011 16 17 18 19 20 16 C 0.000000 17 H 1.100109 0.000000 18 H 1.102420 1.755081 0.000000 19 O 3.531435 3.362986 4.590927 0.000000 20 O 2.981647 2.431039 3.975758 2.307390 0.000000 21 C 3.369595 2.775432 4.376190 1.432510 1.432508 22 H 4.443291 3.763386 5.428232 2.072047 2.072048 23 H 3.047342 2.301736 3.900037 2.070563 2.070563 21 22 23 21 C 0.000000 22 H 1.098391 0.000000 23 H 1.096819 1.826932 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068048 0.702637 -0.708273 2 6 0 1.142096 1.360215 0.090800 3 6 0 1.142165 -1.360218 0.090720 4 6 0 2.068074 -0.702544 -0.708319 5 1 0 2.641571 1.246507 -1.454855 6 1 0 2.641609 -1.246340 -1.454946 7 6 0 -0.698430 0.695958 -0.993900 8 1 0 -0.439378 1.382968 -1.779682 9 6 0 -0.698430 -0.695891 -0.993952 10 1 0 -0.439318 -1.382870 -1.779740 11 1 0 1.004739 -2.436029 -0.008981 12 1 0 1.004648 2.436033 -0.008798 13 6 0 0.736102 -0.776015 1.424773 14 1 0 -0.245329 -1.170179 1.727545 15 1 0 1.449952 -1.142072 2.180914 16 6 0 0.736094 0.775904 1.424828 17 1 0 -0.245323 1.170034 1.727684 18 1 0 1.449983 1.141912 2.180956 19 8 0 -1.744241 -1.153696 -0.186262 20 8 0 -1.744256 1.153694 -0.186182 21 6 0 -2.373398 -0.000024 0.384077 22 1 0 -3.438624 -0.000023 0.116204 23 1 0 -2.210470 -0.000062 1.468727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063422 1.0591711 0.9899231 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 656.2948428957 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000002 -0.006236 0.000001 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -500.486816122 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.008253256 -0.006047241 0.001195815 2 6 -0.008640603 -0.000586449 -0.003666507 3 6 -0.008640488 0.000587218 -0.003667998 4 6 0.008252442 0.006047374 0.001196619 5 1 -0.000582336 0.000240300 -0.001146579 6 1 -0.000581999 -0.000240220 -0.001146103 7 6 0.000816801 0.009550241 0.009108305 8 1 -0.001635141 -0.002788540 -0.004250175 9 6 0.000816646 -0.009552084 0.009108805 10 1 -0.001636745 0.002789838 -0.004251651 11 1 0.002389001 -0.000226956 0.000483330 12 1 0.002388752 0.000226630 0.000482165 13 6 0.000206878 -0.002875469 0.004855543 14 1 0.003322582 -0.000539947 -0.001797339 15 1 -0.001506426 0.000581620 -0.001407067 16 6 0.000207727 0.002874817 0.004856207 17 1 0.003321845 0.000540327 -0.001797943 18 1 -0.001506688 -0.000581555 -0.001407163 19 8 -0.004057260 0.005742626 -0.001397253 20 8 -0.004057426 -0.005742681 -0.001397792 21 6 0.007248099 0.000000387 -0.007830009 22 1 -0.000423913 -0.000000152 0.003738882 23 1 -0.003955005 -0.000000083 0.000137908 ------------------------------------------------------------------- Cartesian Forces: Max 0.009552084 RMS 0.004099878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005749326 RMS 0.001407880 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 --- -0.04203 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08398 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16921 0.18899 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40993 0.43289 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.55579 -0.55575 -0.18265 0.18265 -0.14313 D67 R13 D54 D56 D34 1 0.14312 0.13454 -0.11443 0.11443 -0.11014 RFO step: Lambda0=7.653441147D-04 Lambda=-3.68514985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750831 RMS(Int)= 0.00035322 Iteration 2 RMS(Cart)= 0.00034696 RMS(Int)= 0.00016647 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R2 2.65541 -0.00454 0.00000 0.00382 0.00354 2.65895 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 4.22781 0.00084 0.00000 0.12830 0.12843 4.35624 R5 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R6 2.85711 0.00125 0.00000 0.00509 0.00513 2.86224 R7 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R8 4.22794 0.00084 0.00000 0.12823 0.12836 4.35630 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R10 2.85710 0.00125 0.00000 0.00509 0.00514 2.86223 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R13 2.63021 0.00240 0.00000 -0.00817 -0.00775 2.62247 R14 2.64270 -0.00220 0.00000 -0.01145 -0.01144 2.63126 R15 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R16 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63125 R17 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93270 0.00133 0.00000 0.01204 0.01197 2.94467 R20 4.34963 0.00153 0.00000 0.07379 0.07379 4.42342 R21 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34965 0.00153 0.00000 0.07379 0.07379 4.42344 R24 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R25 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07597 R27 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A2 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A3 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A4 1.70013 0.00291 0.00000 0.02257 0.02244 1.72257 A5 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A6 2.09877 -0.00030 0.00000 0.00094 0.00118 2.09995 A7 1.71643 0.00018 0.00000 0.01635 0.01657 1.73300 A8 1.66306 -0.00129 0.00000 -0.02532 -0.02528 1.63778 A9 2.01368 0.00020 0.00000 0.00482 0.00492 2.01860 A10 1.70010 0.00291 0.00000 0.02259 0.02246 1.72256 A11 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A12 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09996 A13 1.71642 0.00018 0.00000 0.01636 0.01659 1.73301 A14 1.66302 -0.00129 0.00000 -0.02530 -0.02526 1.63776 A15 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A16 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06748 A17 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A18 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A19 1.53721 0.00144 0.00000 0.00834 0.00784 1.54505 A20 1.87227 -0.00033 0.00000 -0.00653 -0.00651 1.86575 A21 1.81112 0.00233 0.00000 0.03133 0.03125 1.84237 A22 2.26373 -0.00235 0.00000 -0.03650 -0.03632 2.22741 A23 1.97476 0.00161 0.00000 0.02146 0.02097 1.99573 A24 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A25 1.87225 -0.00033 0.00000 -0.00652 -0.00650 1.86575 A26 1.53713 0.00144 0.00000 0.00839 0.00789 1.54503 A27 1.81112 0.00233 0.00000 0.03133 0.03126 1.84237 A28 2.26377 -0.00235 0.00000 -0.03653 -0.03635 2.22742 A29 1.90429 -0.00095 0.00000 -0.00064 -0.00088 1.90341 A30 1.97477 0.00161 0.00000 0.02146 0.02097 1.99574 A31 1.92197 -0.00001 0.00000 -0.00741 -0.00717 1.91480 A32 1.87863 0.00009 0.00000 -0.00032 -0.00036 1.87826 A33 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A34 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A35 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A36 1.90925 0.00015 0.00000 -0.00232 -0.00215 1.90709 A37 2.15145 0.00000 0.00000 0.00510 0.00493 2.15638 A38 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A39 1.92198 -0.00001 0.00000 -0.00742 -0.00717 1.91481 A40 1.87861 0.00009 0.00000 -0.00032 -0.00036 1.87826 A41 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A42 1.90925 0.00015 0.00000 -0.00232 -0.00215 1.90709 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A44 2.15143 0.00000 0.00000 0.00511 0.00493 2.15636 A45 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86683 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87552 A48 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A49 1.90546 -0.00010 0.00000 0.01089 0.01094 1.91641 A50 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A51 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91641 A52 1.96626 -0.00221 0.00000 -0.04331 -0.04327 1.92298 A53 1.06656 -0.00019 0.00000 -0.00781 -0.00789 1.05867 A54 1.81114 -0.00015 0.00000 -0.00277 -0.00276 1.80838 A55 1.81117 -0.00015 0.00000 -0.00277 -0.00277 1.80840 D1 -1.14848 0.00144 0.00000 0.00814 0.00825 -1.14023 D2 -2.96561 -0.00042 0.00000 -0.02216 -0.02188 -2.98749 D3 0.60676 0.00163 0.00000 -0.00763 -0.00751 0.59925 D4 1.78795 0.00025 0.00000 -0.02887 -0.02885 1.75910 D5 -0.02917 -0.00160 0.00000 -0.05917 -0.05899 -0.08816 D6 -2.73999 0.00045 0.00000 -0.04464 -0.04462 -2.78461 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.93780 -0.00118 0.00000 -0.03712 -0.03728 2.90052 D9 -2.93783 0.00118 0.00000 0.03715 0.03731 -2.90052 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.29044 0.00100 0.00000 0.02566 0.02571 -1.26473 D12 0.99971 -0.00104 0.00000 -0.01174 -0.01160 0.98811 D13 3.01404 -0.00118 0.00000 -0.00076 -0.00084 3.01320 D14 0.83655 0.00107 0.00000 0.02323 0.02347 0.86001 D15 3.12669 -0.00097 0.00000 -0.01418 -0.01385 3.11285 D16 -1.14216 -0.00111 0.00000 -0.00319 -0.00308 -1.14524 D17 2.87249 0.00103 0.00000 0.02574 0.02588 2.89837 D18 -1.12055 -0.00101 0.00000 -0.01166 -0.01143 -1.13198 D19 0.89379 -0.00115 0.00000 -0.00068 -0.00067 0.89312 D20 -0.57583 -0.00147 0.00000 0.00838 0.00826 -0.56756 D21 -2.74974 -0.00157 0.00000 0.00071 0.00072 -2.74901 D22 1.53126 -0.00146 0.00000 0.00519 0.00514 1.53641 D23 1.20031 0.00110 0.00000 0.01960 0.01938 1.21969 D24 -0.97360 0.00100 0.00000 0.01192 0.01184 -0.96176 D25 -2.97579 0.00111 0.00000 0.01641 0.01626 -2.95953 D26 2.97776 0.00069 0.00000 0.02614 0.02613 3.00389 D27 0.80385 0.00059 0.00000 0.01847 0.01859 0.82244 D28 -1.19834 0.00070 0.00000 0.02295 0.02301 -1.17532 D29 1.14846 -0.00144 0.00000 -0.00814 -0.00825 1.14021 D30 -1.78797 -0.00025 0.00000 0.02887 0.02886 -1.75912 D31 2.96557 0.00042 0.00000 0.02219 0.02191 2.98748 D32 0.02913 0.00160 0.00000 0.05920 0.05902 0.08815 D33 -0.60672 -0.00163 0.00000 0.00761 0.00749 -0.59923 D34 2.74003 -0.00045 0.00000 0.04461 0.04459 2.78462 D35 -0.99969 0.00104 0.00000 0.01174 0.01160 -0.98809 D36 1.29046 -0.00100 0.00000 -0.02567 -0.02572 1.26474 D37 -3.01403 0.00118 0.00000 0.00076 0.00084 -3.01319 D38 -3.12666 0.00097 0.00000 0.01416 0.01383 -3.11283 D39 -0.83651 -0.00107 0.00000 -0.02325 -0.02348 -0.85999 D40 1.14218 0.00111 0.00000 0.00318 0.00307 1.14526 D41 1.12057 0.00101 0.00000 0.01166 0.01142 1.13200 D42 -2.87246 -0.00103 0.00000 -0.02575 -0.02590 -2.89835 D43 -0.89377 0.00115 0.00000 0.00067 0.00066 -0.89310 D44 2.74965 0.00157 0.00000 -0.00067 -0.00069 2.74896 D45 -1.53134 0.00146 0.00000 -0.00516 -0.00511 -1.53646 D46 0.57575 0.00147 0.00000 -0.00835 -0.00823 0.56752 D47 0.97357 -0.00100 0.00000 -0.01192 -0.01184 0.96173 D48 2.97576 -0.00111 0.00000 -0.01640 -0.01626 2.95950 D49 -1.20033 -0.00110 0.00000 -0.01960 -0.01938 -1.21971 D50 -0.80386 -0.00059 0.00000 -0.01848 -0.01861 -0.82247 D51 1.19833 -0.00070 0.00000 -0.02297 -0.02303 1.17530 D52 -2.97776 -0.00069 0.00000 -0.02616 -0.02615 -3.00391 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D54 -1.78480 -0.00053 0.00000 0.01252 0.01249 -1.77232 D55 1.95142 0.00209 0.00000 0.03278 0.03260 1.98402 D56 1.78488 0.00053 0.00000 -0.01259 -0.01255 1.77233 D57 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D58 -2.54688 0.00262 0.00000 0.02019 0.02005 -2.52683 D59 -1.95144 -0.00209 0.00000 -0.03277 -0.03259 -1.98403 D60 2.54695 -0.00262 0.00000 -0.02025 -0.02011 2.52685 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.94270 0.00021 0.00000 0.01920 0.01913 -1.92358 D63 2.70248 -0.00288 0.00000 -0.00997 -0.01049 2.69199 D64 0.04882 0.00057 0.00000 0.02681 0.02683 0.07566 D65 1.94271 -0.00021 0.00000 -0.01920 -0.01913 1.92358 D66 -0.04881 -0.00057 0.00000 -0.02683 -0.02684 -0.07565 D67 -2.70256 0.00289 0.00000 0.01003 0.01055 -2.69201 D68 -1.74724 -0.00017 0.00000 -0.02730 -0.02733 -1.77458 D69 2.51196 -0.00020 0.00000 -0.02307 -0.02318 2.48878 D70 0.44401 -0.00046 0.00000 -0.02547 -0.02570 0.41831 D71 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D72 2.16558 -0.00007 0.00000 -0.00203 -0.00194 2.16364 D73 -2.08944 0.00004 0.00000 0.00206 0.00210 -2.08733 D74 -2.16548 0.00007 0.00000 0.00200 0.00191 -2.16357 D75 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D76 2.02823 0.00011 0.00000 0.00407 0.00403 2.03225 D77 2.08953 -0.00004 0.00000 -0.00209 -0.00214 2.08740 D78 -2.02812 -0.00011 0.00000 -0.00411 -0.00406 -2.03218 D79 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D80 -0.48447 0.00060 0.00000 0.03148 0.03146 -0.45300 D81 1.23155 0.00048 0.00000 0.02842 0.02841 1.25996 D82 1.74717 0.00017 0.00000 0.02732 0.02736 1.77453 D83 -0.44409 0.00046 0.00000 0.02550 0.02573 -0.41836 D84 -2.51204 0.00020 0.00000 0.02310 0.02321 -2.48883 D85 0.48450 -0.00060 0.00000 -0.03149 -0.03148 0.45303 D86 -1.23147 -0.00048 0.00000 -0.02844 -0.02844 -1.25990 D87 0.07786 0.00102 0.00000 0.04302 0.04319 0.12105 D88 2.14145 0.00278 0.00000 0.06247 0.06253 2.20398 D89 -1.98502 0.00027 0.00000 0.02236 0.02238 -1.96264 D90 -0.07786 -0.00102 0.00000 -0.04302 -0.04319 -0.12105 D91 -2.14145 -0.00278 0.00000 -0.06246 -0.06253 -2.20398 D92 1.98501 -0.00027 0.00000 -0.02236 -0.02238 1.96263 D93 0.47023 0.00106 0.00000 0.01263 0.01267 0.48290 D94 1.57192 0.00082 0.00000 0.00367 0.00364 1.57556 D95 -1.57193 -0.00082 0.00000 -0.00367 -0.00364 -1.57557 D96 -0.47024 -0.00106 0.00000 -0.01263 -0.01267 -0.48291 D97 2.59074 0.00012 0.00000 0.00448 0.00452 2.59526 D98 -2.59076 -0.00012 0.00000 -0.00448 -0.00451 -2.59527 Item Value Threshold Converged? Maximum Force 0.005749 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.117764 0.001800 NO RMS Displacement 0.027467 0.001200 NO Predicted change in Energy=-1.622499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688598 -0.023920 0.044032 2 6 0 -1.630184 0.636504 0.817606 3 6 0 -1.630130 -2.091498 0.817505 4 6 0 -0.688573 -1.430977 0.043980 5 1 0 -0.123113 0.516857 -0.712336 6 1 0 -0.123067 -1.971676 -0.712430 7 6 0 -3.531626 -0.033595 -0.300225 8 1 0 -3.255285 0.623860 -1.107222 9 6 0 -3.531616 -1.421344 -0.300279 10 1 0 -3.255250 -2.078739 -1.107315 11 1 0 -1.738598 -3.170508 0.717842 12 1 0 -1.738687 1.715519 0.718035 13 6 0 -2.078952 -1.506684 2.140627 14 1 0 -3.062059 -1.909569 2.408216 15 1 0 -1.389385 -1.869326 2.915524 16 6 0 -2.078962 0.051571 2.140691 17 1 0 -3.062065 0.454419 2.408351 18 1 0 -1.389371 0.414157 2.915593 19 8 0 -4.598046 -1.876023 0.470936 20 8 0 -4.598067 0.421007 0.471021 21 6 0 -5.215477 -0.727534 1.044580 22 1 0 -6.289142 -0.727536 0.812047 23 1 0 -5.063482 -0.727573 2.131790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386059 0.000000 3 C 2.399921 2.728002 0.000000 4 C 1.407056 2.399918 1.386059 0.000000 5 H 1.088259 2.150884 3.378613 2.164674 0.000000 6 H 2.164674 3.378611 2.150882 1.088259 2.488533 7 C 2.863811 2.305226 3.016616 3.186551 3.477182 8 H 2.886674 2.519143 3.703900 3.483624 3.158779 9 C 3.186549 3.016596 2.305254 2.863827 3.942627 10 H 3.483616 3.703878 2.519148 2.886677 4.086980 11 H 3.384897 3.809862 1.089018 2.140703 4.272219 12 H 2.140704 1.089018 3.809863 3.384897 2.468366 13 C 2.920167 2.558326 1.514629 2.516906 4.007420 14 H 3.844262 3.326078 2.147995 3.384096 4.925727 15 H 3.484550 3.276954 2.123441 2.988152 4.523127 16 C 2.516900 1.514630 2.558323 2.920159 3.490215 17 H 3.384103 2.148001 3.326097 3.844273 4.287193 18 H 2.988119 2.123436 3.276926 3.484509 3.843934 19 O 4.346989 3.903996 2.995841 3.957820 5.210665 20 O 3.957806 2.995813 3.904022 4.346994 4.629767 21 C 4.689221 3.842713 3.842743 4.689232 5.528782 22 H 5.696579 4.854537 4.854567 5.696590 6.472416 23 H 4.898313 3.921138 3.921166 4.898322 5.834801 6 7 8 9 10 6 H 0.000000 7 C 3.942632 0.000000 8 H 4.086986 1.076966 0.000000 9 C 3.477203 1.387749 2.215937 0.000000 10 H 3.158791 2.215941 2.702599 1.076965 0.000000 11 H 2.468362 3.753883 4.475313 2.703897 2.612162 12 H 4.272220 2.703864 2.612154 3.753860 4.475294 13 C 3.490220 3.199689 4.058509 2.841748 3.501435 14 H 4.287186 3.327976 4.337500 2.791915 3.524897 15 H 3.843967 4.277867 5.087243 3.889888 4.439430 16 C 4.007412 2.841753 3.501456 3.199690 4.058499 17 H 4.925740 2.791958 3.524953 3.328008 4.337524 18 H 4.523082 3.889888 4.439443 4.277863 5.087222 19 O 4.629788 2.264174 3.246999 1.392400 2.082083 20 O 5.210673 1.392401 2.082082 2.264173 3.247004 21 C 5.528798 2.263936 3.209186 2.263936 3.209189 22 H 6.472433 3.053293 3.835904 3.053291 3.835910 23 H 5.834816 2.956837 3.948056 2.956838 3.948057 11 12 13 14 15 11 H 0.000000 12 H 4.886026 0.000000 13 C 2.215506 3.538663 0.000000 14 H 2.489756 4.212990 1.095637 0.000000 15 H 2.577756 4.219252 1.098853 1.748376 0.000000 16 C 3.538663 2.215505 1.558254 2.210004 2.183054 17 H 4.213013 2.489753 2.210002 2.363988 2.907727 18 H 4.219229 2.577756 2.183054 2.907751 2.283483 19 O 3.148507 4.597408 3.044686 2.472536 4.033802 20 O 4.597441 3.148465 3.584622 3.397591 4.638627 21 C 4.261873 4.261831 3.412650 2.809611 4.409432 22 H 5.165698 5.165655 4.483067 3.789330 5.453065 23 H 4.361425 4.361383 3.084560 2.340772 3.926426 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098853 1.748377 0.000000 19 O 3.584618 3.397613 4.638628 0.000000 20 O 3.044696 2.472582 4.033821 2.297031 0.000000 21 C 3.412651 2.809638 4.409448 1.424540 1.424539 22 H 4.483070 3.789357 5.453084 2.072483 2.072483 23 H 3.084559 2.340782 3.926447 2.072198 2.072197 21 22 23 21 C 0.000000 22 H 1.098558 0.000000 23 H 1.097783 1.801101 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.103594 0.703554 -0.716461 2 6 0 1.183543 1.364000 0.082588 3 6 0 1.183578 -1.364002 0.082540 4 6 0 2.103610 -0.703502 -0.716486 5 1 0 2.648163 1.244313 -1.488038 6 1 0 2.648191 -1.244220 -1.488083 7 6 0 -0.747794 0.693891 -0.982755 8 1 0 -0.493646 1.351328 -1.797028 9 6 0 -0.747793 -0.693858 -0.982781 10 1 0 -0.493629 -1.351271 -1.797068 11 1 0 1.072416 -2.443013 -0.014095 12 1 0 1.072361 2.443013 -0.013998 13 6 0 0.771151 -0.779158 1.417441 14 1 0 -0.204264 -1.182032 1.711853 15 1 0 1.481672 -1.141790 2.173177 16 6 0 0.771152 0.779096 1.417475 17 1 0 -0.204252 1.181956 1.711940 18 1 0 1.481701 1.141693 2.173200 19 8 0 -1.792712 -1.148515 -0.182650 20 8 0 -1.792718 1.148515 -0.182610 21 6 0 -2.394200 -0.000011 0.407660 22 1 0 -3.473829 -0.000011 0.204608 23 1 0 -2.212497 -0.000029 1.490301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097670 1.0247713 0.9593587 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 652.1139877790 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000008 -0.005301 0.000002 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -500.488547195 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.001318289 -0.000251617 -0.000002415 2 6 -0.000988964 0.000058404 -0.000510843 3 6 -0.000988748 -0.000057901 -0.000511122 4 6 0.001317926 0.000251450 -0.000001930 5 1 0.000001960 -0.000008953 -0.000053330 6 1 0.000002014 0.000008951 -0.000053293 7 6 0.000532698 0.001378410 0.001105478 8 1 -0.000290347 -0.000356234 -0.000551633 9 6 0.000532544 -0.001378827 0.001104940 10 1 -0.000290760 0.000356479 -0.000551737 11 1 0.000295947 -0.000081747 0.000328297 12 1 0.000296015 0.000081744 0.000328117 13 6 0.000470020 0.000035672 0.000447293 14 1 0.000232020 -0.000222788 -0.000408553 15 1 -0.000004789 0.000012621 0.000041761 16 6 0.000470037 -0.000035870 0.000447671 17 1 0.000231974 0.000222897 -0.000409000 18 1 -0.000004976 -0.000012641 0.000041899 19 8 -0.001348842 0.000041683 -0.000355286 20 8 -0.001349036 -0.000041650 -0.000355353 21 6 -0.000131918 0.000000039 -0.000640154 22 1 -0.000049387 -0.000000035 0.000214788 23 1 -0.000253679 -0.000000088 0.000344403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378827 RMS 0.000542175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011266 RMS 0.000248525 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40976 0.43200 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.55808 0.55806 0.17998 -0.17997 -0.14545 D63 R13 D54 D56 D33 1 0.14544 -0.13254 0.11205 -0.11204 0.10536 RFO step: Lambda0=3.104361769D-06 Lambda=-2.22972892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855028 RMS(Int)= 0.00007610 Iteration 2 RMS(Cart)= 0.00006810 RMS(Int)= 0.00004321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R2 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35624 0.00064 0.00000 0.02344 0.02346 4.37970 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86224 0.00009 0.00000 0.00074 0.00070 2.86294 R7 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R8 4.35630 0.00064 0.00000 0.02333 0.02335 4.37965 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62247 0.00089 0.00000 0.00196 0.00205 2.62451 R14 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R19 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42342 0.00052 0.00000 -0.00001 -0.00003 4.42339 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R23 4.42344 0.00052 0.00000 -0.00003 -0.00005 4.42339 R24 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A2 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72257 0.00058 0.00000 0.00437 0.00438 1.72696 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A6 2.09995 -0.00011 0.00000 -0.00060 -0.00061 2.09934 A7 1.73300 0.00002 0.00000 0.00629 0.00628 1.73929 A8 1.63778 -0.00025 0.00000 -0.00362 -0.00363 1.63415 A9 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A10 1.72256 0.00058 0.00000 0.00439 0.00440 1.72697 A11 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A12 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A13 1.73301 0.00002 0.00000 0.00628 0.00628 1.73929 A14 1.63776 -0.00025 0.00000 -0.00359 -0.00360 1.63415 A15 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A16 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A19 1.54505 0.00016 0.00000 -0.00002 -0.00006 1.54498 A20 1.86575 -0.00010 0.00000 -0.00145 -0.00146 1.86430 A21 1.84237 0.00054 0.00000 0.01943 0.01947 1.86184 A22 2.22741 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A23 1.99573 0.00010 0.00000 -0.00078 -0.00085 1.99489 A24 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A25 1.86575 -0.00010 0.00000 -0.00143 -0.00144 1.86431 A26 1.54503 0.00016 0.00000 0.00002 -0.00002 1.54501 A27 1.84237 0.00054 0.00000 0.01943 0.01947 1.86184 A28 2.22742 -0.00024 0.00000 -0.00794 -0.00794 2.21948 A29 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A30 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A31 1.91480 0.00000 0.00000 -0.00491 -0.00494 1.90987 A32 1.87826 -0.00003 0.00000 0.00158 0.00159 1.87986 A33 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A34 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A35 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A36 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A37 2.15638 0.00021 0.00000 -0.00158 -0.00160 2.15477 A38 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A39 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A40 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A41 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A42 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A43 1.84367 0.00003 0.00000 0.00027 0.00029 1.84396 A44 2.15636 0.00021 0.00000 -0.00156 -0.00159 2.15478 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A46 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A47 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A48 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91579 A49 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A50 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A51 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A52 1.92298 0.00018 0.00000 -0.00302 -0.00308 1.91990 A53 1.05867 -0.00018 0.00000 0.00260 0.00259 1.06126 A54 1.80838 0.00013 0.00000 0.01427 0.01423 1.82261 A55 1.80840 0.00013 0.00000 0.01425 0.01421 1.82261 D1 -1.14023 0.00022 0.00000 0.00129 0.00129 -1.13893 D2 -2.98749 -0.00015 0.00000 -0.00872 -0.00871 -2.99620 D3 0.59925 0.00025 0.00000 -0.00045 -0.00046 0.59879 D4 1.75910 0.00012 0.00000 -0.00011 -0.00011 1.75899 D5 -0.08816 -0.00025 0.00000 -0.01011 -0.01011 -0.09827 D6 -2.78461 0.00015 0.00000 -0.00185 -0.00186 -2.78647 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 2.90052 -0.00009 0.00000 -0.00129 -0.00129 2.89923 D9 -2.90052 0.00009 0.00000 0.00130 0.00130 -2.89922 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.26473 0.00010 0.00000 0.00699 0.00700 -1.25773 D12 0.98811 -0.00011 0.00000 -0.00178 -0.00178 0.98632 D13 3.01320 -0.00010 0.00000 0.00586 0.00584 3.01904 D14 0.86001 0.00022 0.00000 0.00932 0.00934 0.86935 D15 3.11285 0.00001 0.00000 0.00055 0.00056 3.11341 D16 -1.14524 0.00002 0.00000 0.00818 0.00819 -1.13705 D17 2.89837 0.00017 0.00000 0.00766 0.00767 2.90605 D18 -1.13198 -0.00004 0.00000 -0.00111 -0.00110 -1.13308 D19 0.89312 -0.00003 0.00000 0.00652 0.00652 0.89964 D20 -0.56756 -0.00029 0.00000 0.00040 0.00040 -0.56716 D21 -2.74901 -0.00025 0.00000 0.00049 0.00050 -2.74852 D22 1.53641 -0.00027 0.00000 0.00182 0.00183 1.53823 D23 1.21969 0.00022 0.00000 0.00319 0.00320 1.22289 D24 -0.96176 0.00025 0.00000 0.00328 0.00330 -0.95846 D25 -2.95953 0.00023 0.00000 0.00462 0.00463 -2.95490 D26 3.00389 0.00011 0.00000 0.00810 0.00810 3.01200 D27 0.82244 0.00014 0.00000 0.00819 0.00820 0.83064 D28 -1.17532 0.00012 0.00000 0.00953 0.00953 -1.16579 D29 1.14021 -0.00022 0.00000 -0.00128 -0.00128 1.13893 D30 -1.75912 -0.00012 0.00000 0.00013 0.00013 -1.75899 D31 2.98748 0.00015 0.00000 0.00874 0.00873 2.99621 D32 0.08815 0.00025 0.00000 0.01015 0.01014 0.09829 D33 -0.59923 -0.00025 0.00000 0.00042 0.00042 -0.59881 D34 2.78462 -0.00015 0.00000 0.00183 0.00183 2.78646 D35 -0.98809 0.00011 0.00000 0.00177 0.00177 -0.98632 D36 1.26474 -0.00010 0.00000 -0.00701 -0.00701 1.25773 D37 -3.01319 0.00010 0.00000 -0.00587 -0.00585 -3.01904 D38 -3.11283 -0.00001 0.00000 -0.00056 -0.00058 -3.11341 D39 -0.85999 -0.00022 0.00000 -0.00934 -0.00936 -0.86935 D40 1.14526 -0.00002 0.00000 -0.00820 -0.00820 1.13705 D41 1.13200 0.00004 0.00000 0.00110 0.00109 1.13308 D42 -2.89835 -0.00017 0.00000 -0.00768 -0.00769 -2.90604 D43 -0.89310 0.00003 0.00000 -0.00654 -0.00653 -0.89964 D44 2.74896 0.00025 0.00000 -0.00042 -0.00043 2.74854 D45 -1.53646 0.00027 0.00000 -0.00176 -0.00176 -1.53821 D46 0.56752 0.00029 0.00000 -0.00033 -0.00034 0.56718 D47 0.96173 -0.00025 0.00000 -0.00325 -0.00327 0.95846 D48 2.95950 -0.00023 0.00000 -0.00459 -0.00460 2.95490 D49 -1.21971 -0.00022 0.00000 -0.00317 -0.00318 -1.22289 D50 -0.82247 -0.00014 0.00000 -0.00818 -0.00819 -0.83065 D51 1.17530 -0.00012 0.00000 -0.00952 -0.00952 1.16578 D52 -3.00391 -0.00011 0.00000 -0.00809 -0.00809 -3.01201 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.77232 -0.00001 0.00000 0.00491 0.00492 -1.76739 D55 1.98402 0.00049 0.00000 0.02148 0.02150 2.00552 D56 1.77233 0.00001 0.00000 -0.00496 -0.00498 1.76735 D57 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D58 -2.52683 0.00050 0.00000 0.01652 0.01651 -2.51031 D59 -1.98403 -0.00049 0.00000 -0.02147 -0.02148 -2.00551 D60 2.52685 -0.00050 0.00000 -0.01656 -0.01656 2.51029 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D62 -1.92358 0.00006 0.00000 0.01612 0.01607 -1.90751 D63 2.69199 -0.00041 0.00000 0.00704 0.00701 2.69900 D64 0.07566 0.00013 0.00000 0.02393 0.02393 0.09959 D65 1.92358 -0.00006 0.00000 -0.01612 -0.01607 1.90751 D66 -0.07565 -0.00013 0.00000 -0.02394 -0.02395 -0.09960 D67 -2.69201 0.00041 0.00000 -0.00700 -0.00696 -2.69898 D68 -1.77458 -0.00015 0.00000 -0.00483 -0.00480 -1.77938 D69 2.48878 -0.00013 0.00000 -0.00445 -0.00443 2.48435 D70 0.41831 -0.00011 0.00000 -0.00602 -0.00599 0.41231 D71 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D72 2.16364 0.00000 0.00000 -0.00422 -0.00425 2.15938 D73 -2.08733 0.00000 0.00000 -0.00238 -0.00240 -2.08973 D74 -2.16357 0.00000 0.00000 0.00414 0.00417 -2.15940 D75 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D76 2.03225 0.00000 0.00000 0.00180 0.00181 2.03406 D77 2.08740 0.00000 0.00000 0.00230 0.00231 2.08971 D78 -2.03218 0.00000 0.00000 -0.00189 -0.00190 -2.03408 D79 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D80 -0.45300 0.00014 0.00000 0.00672 0.00670 -0.44631 D81 1.25996 0.00019 0.00000 0.01606 0.01607 1.27603 D82 1.77453 0.00015 0.00000 0.00489 0.00486 1.77939 D83 -0.41836 0.00011 0.00000 0.00608 0.00606 -0.41230 D84 -2.48883 0.00013 0.00000 0.00452 0.00450 -2.48434 D85 0.45303 -0.00014 0.00000 -0.00675 -0.00673 0.44630 D86 -1.25990 -0.00019 0.00000 -0.01611 -0.01613 -1.27603 D87 0.12105 0.00025 0.00000 0.03831 0.03833 0.15938 D88 2.20398 0.00038 0.00000 0.03696 0.03690 2.24088 D89 -1.96264 0.00043 0.00000 0.03473 0.03469 -1.92795 D90 -0.12105 -0.00025 0.00000 -0.03831 -0.03833 -0.15938 D91 -2.20398 -0.00038 0.00000 -0.03695 -0.03690 -2.24088 D92 1.96263 -0.00043 0.00000 -0.03472 -0.03468 1.92796 D93 0.48290 0.00017 0.00000 -0.00291 -0.00305 0.47986 D94 1.57556 0.00002 0.00000 0.00399 0.00399 1.57955 D95 -1.57557 -0.00002 0.00000 -0.00399 -0.00398 -1.57955 D96 -0.48291 -0.00017 0.00000 0.00292 0.00305 -0.47986 D97 2.59526 0.00007 0.00000 -0.00345 -0.00351 2.59175 D98 -2.59527 -0.00007 0.00000 0.00346 0.00352 -2.59175 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043247 0.001800 NO RMS Displacement 0.008537 0.001200 NO Predicted change in Energy=-1.117798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681142 -0.023426 0.046436 2 6 0 -1.623536 0.637439 0.819084 3 6 0 -1.623518 -2.092423 0.818965 4 6 0 -0.681128 -1.431478 0.046378 5 1 0 -0.115626 0.516771 -0.710401 6 1 0 -0.115599 -1.971602 -0.710502 7 6 0 -3.540116 -0.033056 -0.298329 8 1 0 -3.260918 0.617802 -1.110084 9 6 0 -3.540092 -1.421889 -0.298379 10 1 0 -3.260900 -2.072673 -1.110197 11 1 0 -1.725476 -3.172584 0.724456 12 1 0 -1.725521 1.717605 0.724656 13 6 0 -2.073747 -1.506763 2.141664 14 1 0 -3.057145 -1.912173 2.403791 15 1 0 -1.386782 -1.869454 2.918939 16 6 0 -2.073763 0.051661 2.141729 17 1 0 -3.057172 0.457030 2.403882 18 1 0 -1.386813 0.414301 2.919042 19 8 0 -4.620925 -1.875558 0.454206 20 8 0 -4.620953 0.420530 0.454292 21 6 0 -5.227157 -0.727544 1.041574 22 1 0 -6.304740 -0.727547 0.830327 23 1 0 -5.056969 -0.727581 2.127038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386302 0.000000 3 C 2.401170 2.729862 0.000000 4 C 1.408051 2.401172 1.386304 0.000000 5 H 1.088313 2.151204 3.379437 2.165221 0.000000 6 H 2.165221 3.379438 2.151206 1.088313 2.488373 7 C 2.879702 2.317640 3.026992 3.201284 3.492741 8 H 2.898958 2.530434 3.707779 3.491744 3.172195 9 C 3.201280 3.027003 2.317612 2.879692 3.956657 10 H 3.491756 3.707801 2.530429 2.898969 4.093629 11 H 3.386375 3.812562 1.089071 2.140538 4.273379 12 H 2.140537 1.089071 3.812560 3.386376 2.468432 13 C 2.920550 2.559202 1.515004 2.516998 4.007893 14 H 3.843160 3.326719 2.144633 3.381408 4.924480 15 H 3.486691 3.278713 2.125006 2.990213 4.525706 16 C 2.516999 1.515002 2.559204 2.920553 3.490742 17 H 3.381406 2.144632 3.326715 3.843159 4.284276 18 H 2.990224 2.125006 3.278722 3.486701 3.846982 19 O 4.372477 3.928439 3.027297 3.985666 5.232329 20 O 3.985668 3.027314 3.928426 4.372476 4.654432 21 C 4.706626 3.859892 3.859878 4.706625 5.544861 22 H 5.721461 4.876165 4.876151 5.721460 6.498254 23 H 4.896182 3.919501 3.919494 4.896182 5.832353 6 7 8 9 10 6 H 0.000000 7 C 3.956660 0.000000 8 H 4.093618 1.077271 0.000000 9 C 3.492733 1.388833 2.212950 0.000000 10 H 3.172205 2.212945 2.690475 1.077272 0.000000 11 H 2.468434 3.767710 4.482204 2.721021 2.633112 12 H 4.273380 2.721042 2.633112 3.767718 4.482218 13 C 3.490741 3.205560 4.061652 2.848014 3.507732 14 H 4.284279 3.326529 4.334699 2.788430 3.523547 15 H 3.846971 4.284859 5.092333 3.897203 4.448320 16 C 4.007895 2.848026 3.507726 3.205558 4.061664 17 H 4.924479 2.788435 3.523538 3.326525 4.334703 18 H 4.525716 3.897219 4.448318 4.284857 5.092347 19 O 4.654432 2.264789 3.242447 1.392982 2.082277 20 O 5.232327 1.392978 2.082278 2.264792 3.242441 21 C 5.544860 2.263573 3.210246 2.263576 3.210242 22 H 6.498253 3.065833 3.852273 3.065838 3.852266 23 H 5.832354 2.943742 3.938885 2.943743 3.938886 11 12 13 14 15 11 H 0.000000 12 H 4.890189 0.000000 13 C 2.214663 3.539170 0.000000 14 H 2.486392 4.215212 1.095509 0.000000 15 H 2.574611 4.218603 1.098918 1.748518 0.000000 16 C 3.539171 2.214664 1.558424 2.211869 2.183273 17 H 4.215209 2.486392 2.211869 2.369204 2.909985 18 H 4.218607 2.574617 2.183273 2.909979 2.283755 19 O 3.184171 4.622481 3.077604 2.499527 4.066280 20 O 4.622472 3.184184 3.612470 3.418706 4.666730 21 C 4.282588 4.282598 3.429486 2.822753 4.424584 22 H 5.192213 5.192223 4.497565 3.798158 5.463750 23 H 4.363957 4.363961 3.083335 2.340758 3.924444 16 17 18 19 20 16 C 0.000000 17 H 1.095510 0.000000 18 H 1.098919 1.748517 0.000000 19 O 3.612471 3.418703 4.666728 0.000000 20 O 3.077610 2.499529 4.066287 2.296087 0.000000 21 C 3.429489 2.822753 4.424583 1.424940 1.424941 22 H 4.497567 3.798158 5.463749 2.072348 2.072347 23 H 3.083335 2.340756 3.924438 2.075175 2.075174 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098725 1.799553 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110574 0.704017 -0.723651 2 6 0 1.194049 1.364932 0.079472 3 6 0 1.194030 -1.364930 0.079481 4 6 0 2.110570 -0.704034 -0.723643 5 1 0 2.650958 1.244172 -1.498663 6 1 0 2.650952 -1.244200 -1.498648 7 6 0 -0.758173 0.694409 -0.974419 8 1 0 -0.505755 1.345226 -1.794928 9 6 0 -0.758167 -0.694424 -0.974404 10 1 0 -0.505771 -1.345248 -1.794915 11 1 0 1.089014 -2.445095 -0.011581 12 1 0 1.089032 2.445094 -0.011609 13 6 0 0.787453 -0.779203 1.416214 14 1 0 -0.186819 -1.184589 1.710487 15 1 0 1.499549 -1.141867 2.170546 16 6 0 0.787457 0.779221 1.416206 17 1 0 -0.186816 1.184615 1.710468 18 1 0 1.499547 1.141888 2.170542 19 8 0 -1.813729 -1.148043 -0.186738 20 8 0 -1.813727 1.148045 -0.186759 21 6 0 -2.400347 0.000006 0.420152 22 1 0 -3.484282 0.000007 0.244378 23 1 0 -2.194634 0.000017 1.499447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093601 1.0139424 0.9497321 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 650.6371230823 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000013 -0.002107 0.000003 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -500.488665615 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000039429 0.000063535 0.000006579 2 6 0.000350686 -0.000045580 -0.000026057 3 6 0.000351750 0.000046051 -0.000025593 4 6 -0.000040420 -0.000063735 0.000006660 5 1 0.000015918 0.000007252 0.000024707 6 1 0.000015848 -0.000007284 0.000024641 7 6 -0.000280663 -0.000242726 0.000053019 8 1 0.000050867 0.000006472 0.000045687 9 6 -0.000282477 0.000242674 0.000052364 10 1 0.000051343 -0.000006495 0.000046089 11 1 -0.000034724 0.000006103 0.000011224 12 1 -0.000034374 -0.000006034 0.000011492 13 6 -0.000000462 0.000014001 0.000015116 14 1 -0.000009698 0.000089043 0.000076674 15 1 0.000023554 0.000003239 -0.000048159 16 6 -0.000000526 -0.000014140 0.000015477 17 1 -0.000009550 -0.000089082 0.000076487 18 1 0.000023552 -0.000003231 -0.000048206 19 8 -0.000162365 0.000156502 0.000208884 20 8 -0.000162828 -0.000156461 0.000208893 21 6 -0.000090210 -0.000000025 -0.000596757 22 1 0.000070020 -0.000000083 -0.000028645 23 1 0.000194188 0.000000001 -0.000110575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596757 RMS 0.000132044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320376 RMS 0.000061559 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08225 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16217 Eigenvalues --- 0.16905 0.18875 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28222 0.29808 0.30384 Eigenvalues --- 0.30981 0.32066 0.33282 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40968 0.43200 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56337 0.56332 -0.17300 0.17299 0.14700 D67 R13 D56 D54 D3 1 -0.14700 -0.13290 -0.11391 0.11391 -0.10521 RFO step: Lambda0=2.359648748D-06 Lambda=-7.88537830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185397 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37970 0.00023 0.00000 -0.00246 -0.00246 4.37725 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R8 4.37965 0.00023 0.00000 -0.00228 -0.00228 4.37737 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R13 2.62451 -0.00015 0.00000 0.00067 0.00068 2.62519 R14 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63235 -0.00001 0.00000 -0.00018 -0.00018 2.63218 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R20 4.42339 0.00003 0.00000 0.01165 0.01166 4.43505 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 4.42339 0.00003 0.00000 0.01165 0.01166 4.43504 R24 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A4 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A5 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A6 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A7 1.73929 -0.00002 0.00000 0.00047 0.00047 1.73975 A8 1.63415 -0.00006 0.00000 0.00086 0.00086 1.63500 A9 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A10 1.72697 0.00007 0.00000 0.00044 0.00044 1.72741 A11 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A12 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09902 A13 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A14 1.63415 -0.00006 0.00000 0.00082 0.00082 1.63498 A15 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A16 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A18 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A19 1.54498 -0.00007 0.00000 -0.00029 -0.00029 1.54470 A20 1.86430 -0.00002 0.00000 -0.00003 -0.00003 1.86427 A21 1.86184 0.00011 0.00000 0.00299 0.00299 1.86483 A22 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21846 A23 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99472 A24 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A25 1.86431 -0.00002 0.00000 -0.00007 -0.00007 1.86424 A26 1.54501 -0.00007 0.00000 -0.00035 -0.00035 1.54466 A27 1.86184 0.00011 0.00000 0.00298 0.00298 1.86482 A28 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A29 1.90249 -0.00002 0.00000 -0.00025 -0.00025 1.90225 A30 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A31 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A34 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A35 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A37 2.15477 0.00002 0.00000 0.00106 0.00105 2.15583 A38 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A39 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A43 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15478 0.00002 0.00000 0.00105 0.00104 2.15582 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A49 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A50 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A51 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92069 A53 1.06126 -0.00005 0.00000 -0.00402 -0.00401 1.05724 A54 1.82261 0.00011 0.00000 0.00107 0.00107 1.82367 A55 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 D1 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D2 -2.99620 0.00000 0.00000 -0.00069 -0.00069 -2.99688 D3 0.59879 -0.00001 0.00000 0.00137 0.00137 0.60017 D4 1.75899 0.00003 0.00000 0.00092 0.00092 1.75992 D5 -0.09827 0.00001 0.00000 0.00008 0.00009 -0.09819 D6 -2.78647 0.00000 0.00000 0.00215 0.00215 -2.78432 D7 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D8 2.89923 0.00001 0.00000 0.00074 0.00074 2.89997 D9 -2.89922 -0.00001 0.00000 -0.00076 -0.00076 -2.89999 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25773 0.00000 0.00000 0.00126 0.00126 -1.25647 D12 0.98632 0.00000 0.00000 0.00005 0.00005 0.98638 D13 3.01904 0.00002 0.00000 0.00119 0.00119 3.02023 D14 0.86935 0.00001 0.00000 0.00148 0.00148 0.87084 D15 3.11341 0.00001 0.00000 0.00028 0.00028 3.11369 D16 -1.13705 0.00003 0.00000 0.00141 0.00141 -1.13564 D17 2.90605 -0.00002 0.00000 0.00133 0.00133 2.90737 D18 -1.13308 -0.00002 0.00000 0.00012 0.00012 -1.13296 D19 0.89964 0.00000 0.00000 0.00125 0.00126 0.90089 D20 -0.56716 0.00000 0.00000 -0.00132 -0.00132 -0.56849 D21 -2.74852 0.00001 0.00000 -0.00060 -0.00060 -2.74912 D22 1.53823 -0.00002 0.00000 -0.00124 -0.00124 1.53700 D23 1.22289 0.00005 0.00000 -0.00031 -0.00031 1.22258 D24 -0.95846 0.00006 0.00000 0.00041 0.00042 -0.95804 D25 -2.95490 0.00003 0.00000 -0.00022 -0.00022 -2.95512 D26 3.01200 -0.00001 0.00000 0.00058 0.00058 3.01257 D27 0.83064 0.00001 0.00000 0.00130 0.00130 0.83194 D28 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D29 1.13893 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D30 -1.75899 -0.00003 0.00000 -0.00095 -0.00095 -1.75994 D31 2.99621 0.00000 0.00000 0.00065 0.00065 2.99686 D32 0.09829 -0.00001 0.00000 -0.00014 -0.00014 0.09815 D33 -0.59881 0.00001 0.00000 -0.00132 -0.00132 -0.60013 D34 2.78646 0.00000 0.00000 -0.00211 -0.00211 2.78434 D35 -0.98632 0.00000 0.00000 -0.00005 -0.00005 -0.98637 D36 1.25773 0.00000 0.00000 -0.00125 -0.00125 1.25648 D37 -3.01904 -0.00002 0.00000 -0.00118 -0.00118 -3.02022 D38 -3.11341 -0.00001 0.00000 -0.00027 -0.00027 -3.11368 D39 -0.86935 -0.00001 0.00000 -0.00147 -0.00147 -0.87083 D40 1.13705 -0.00003 0.00000 -0.00140 -0.00140 1.13565 D41 1.13308 0.00002 0.00000 -0.00011 -0.00011 1.13297 D42 -2.90604 0.00002 0.00000 -0.00132 -0.00132 -2.90736 D43 -0.89964 0.00000 0.00000 -0.00124 -0.00125 -0.90088 D44 2.74854 -0.00001 0.00000 0.00053 0.00053 2.74907 D45 -1.53821 0.00002 0.00000 0.00117 0.00117 -1.53705 D46 0.56718 0.00000 0.00000 0.00125 0.00125 0.56844 D47 0.95846 -0.00006 0.00000 -0.00042 -0.00042 0.95804 D48 2.95490 -0.00003 0.00000 0.00021 0.00021 2.95511 D49 -1.22289 -0.00005 0.00000 0.00030 0.00030 -1.22259 D50 -0.83065 -0.00001 0.00000 -0.00128 -0.00128 -0.83194 D51 1.16578 0.00002 0.00000 -0.00065 -0.00065 1.16514 D52 -3.01201 0.00001 0.00000 -0.00056 -0.00056 -3.01257 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76739 0.00010 0.00000 0.00098 0.00098 -1.76641 D55 2.00552 0.00011 0.00000 0.00332 0.00332 2.00883 D56 1.76735 -0.00010 0.00000 -0.00088 -0.00088 1.76648 D57 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00007 D58 -2.51031 0.00001 0.00000 0.00244 0.00244 -2.50787 D59 -2.00551 -0.00011 0.00000 -0.00334 -0.00334 -2.00885 D60 2.51029 -0.00001 0.00000 -0.00236 -0.00236 2.50792 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 -1.90751 -0.00008 0.00000 -0.00185 -0.00185 -1.90936 D63 2.69900 -0.00004 0.00000 -0.00292 -0.00292 2.69609 D64 0.09959 -0.00005 0.00000 -0.00046 -0.00046 0.09913 D65 1.90751 0.00008 0.00000 0.00184 0.00184 1.90936 D66 -0.09960 0.00005 0.00000 0.00050 0.00050 -0.09910 D67 -2.69898 0.00004 0.00000 0.00284 0.00284 -2.69613 D68 -1.77938 0.00005 0.00000 0.00534 0.00534 -1.77403 D69 2.48435 0.00004 0.00000 0.00509 0.00509 2.48944 D70 0.41231 0.00004 0.00000 0.00499 0.00500 0.41731 D71 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D72 2.15938 -0.00001 0.00000 0.00009 0.00009 2.15947 D73 -2.08973 0.00001 0.00000 0.00022 0.00022 -2.08951 D74 -2.15940 0.00001 0.00000 -0.00002 -0.00002 -2.15942 D75 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 D76 2.03406 0.00002 0.00000 0.00017 0.00017 2.03423 D77 2.08971 -0.00001 0.00000 -0.00015 -0.00015 2.08956 D78 -2.03408 -0.00002 0.00000 -0.00009 -0.00009 -2.03417 D79 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D80 -0.44631 -0.00004 0.00000 -0.00507 -0.00507 -0.45138 D81 1.27603 0.00002 0.00000 -0.00510 -0.00510 1.27093 D82 1.77939 -0.00005 0.00000 -0.00540 -0.00540 1.77399 D83 -0.41230 -0.00004 0.00000 -0.00505 -0.00505 -0.41735 D84 -2.48434 -0.00004 0.00000 -0.00515 -0.00515 -2.48949 D85 0.44630 0.00004 0.00000 0.00510 0.00510 0.45140 D86 -1.27603 -0.00002 0.00000 0.00512 0.00513 -1.27090 D87 0.15938 -0.00006 0.00000 -0.00069 -0.00069 0.15870 D88 2.24088 0.00002 0.00000 0.00037 0.00037 2.24125 D89 -1.92795 0.00007 0.00000 0.00087 0.00087 -1.92708 D90 -0.15938 0.00006 0.00000 0.00067 0.00067 -0.15871 D91 -2.24088 -0.00002 0.00000 -0.00038 -0.00038 -2.24126 D92 1.92796 -0.00007 0.00000 -0.00089 -0.00089 1.92706 D93 0.47986 0.00003 0.00000 0.00168 0.00167 0.48153 D94 1.57955 0.00002 0.00000 -0.00219 -0.00218 1.57737 D95 -1.57955 -0.00002 0.00000 0.00219 0.00219 -1.57737 D96 -0.47986 -0.00003 0.00000 -0.00167 -0.00167 -0.48153 D97 2.59175 0.00001 0.00000 0.00193 0.00193 2.59367 D98 -2.59175 -0.00001 0.00000 -0.00193 -0.00193 -2.59368 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009797 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-2.762784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681387 -0.023556 0.045674 2 6 0 -1.623716 0.637139 0.818954 3 6 0 -1.623649 -2.092140 0.818862 4 6 0 -0.681363 -1.431346 0.045622 5 1 0 -0.115749 0.516915 -0.710861 6 1 0 -0.115706 -1.971741 -0.710954 7 6 0 -3.540222 -0.032869 -0.296177 8 1 0 -3.260789 0.617120 -1.108565 9 6 0 -3.540226 -1.422059 -0.296243 10 1 0 -3.260747 -2.071989 -1.108660 11 1 0 -1.725365 -3.172383 0.724967 12 1 0 -1.725456 1.717388 0.725154 13 6 0 -2.071655 -1.506655 2.142552 14 1 0 -3.054916 -1.911238 2.406529 15 1 0 -1.383289 -1.869603 2.918410 16 6 0 -2.071673 0.051539 2.142613 17 1 0 -3.054935 0.456078 2.406647 18 1 0 -1.383291 0.414444 2.918477 19 8 0 -4.622924 -1.875356 0.453705 20 8 0 -4.622942 0.420347 0.453803 21 6 0 -5.230473 -0.727533 1.038650 22 1 0 -6.307521 -0.727533 0.825142 23 1 0 -5.061740 -0.727580 2.124266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386529 0.000000 3 C 2.400982 2.729278 0.000000 4 C 1.407790 2.400979 1.386525 0.000000 5 H 1.088301 2.151453 3.379494 2.165157 0.000000 6 H 2.165156 3.379491 2.151447 1.088302 2.488655 7 C 2.879217 2.316339 3.026080 3.200882 3.493028 8 H 2.897594 2.528980 3.706115 3.490244 3.171670 9 C 3.200887 3.026049 2.316405 2.879246 3.957091 10 H 3.490223 3.706068 2.528999 2.897587 4.092881 11 H 3.386213 3.812036 1.089077 2.140715 4.273568 12 H 2.140716 1.089077 3.812040 3.386211 2.468691 13 C 2.920501 2.558987 1.515143 2.517082 4.007789 14 H 3.843257 3.326102 2.145213 3.382002 4.924708 15 H 3.486140 3.278610 2.124947 2.989596 4.524791 16 C 2.517079 1.515146 2.558984 2.920493 3.490634 17 H 3.382008 2.145214 3.326117 3.843262 4.285018 18 H 2.989567 2.124946 3.278584 3.486107 3.845680 19 O 4.373942 3.929541 3.029189 3.987428 5.233909 20 O 3.987415 3.029141 3.929582 4.373948 4.656238 21 C 4.709116 3.862550 3.862595 4.709125 5.547057 22 H 5.723333 4.878565 4.878611 5.723343 6.499692 23 H 4.899357 3.922539 3.922572 4.899363 5.835199 6 7 8 9 10 6 H 0.000000 7 C 3.957092 0.000000 8 H 4.092901 1.077285 0.000000 9 C 3.493061 1.389190 2.212736 0.000000 10 H 3.171671 2.212746 2.689109 1.077283 0.000000 11 H 2.468686 3.767359 4.481037 2.720335 2.632575 12 H 4.273567 2.720274 2.632558 3.767329 4.481001 13 C 3.490636 3.205641 4.061308 2.848083 3.507694 14 H 4.285011 3.326923 4.334843 2.789229 3.524877 15 H 3.845710 4.284802 5.091692 3.897008 4.447820 16 C 4.007781 2.848062 3.507711 3.205644 4.061285 17 H 4.924714 2.789235 3.524915 3.326939 4.334843 18 H 4.524756 3.896978 4.447825 4.284803 5.091661 19 O 4.656258 2.264801 3.241687 1.392887 2.082109 20 O 5.233920 1.392895 2.082108 2.264796 3.241697 21 C 5.547072 2.263022 3.209093 2.263016 3.209100 22 H 6.499709 3.065592 3.850960 3.065582 3.850972 23 H 5.835209 2.942140 3.937364 2.942137 3.937363 11 12 13 14 15 11 H 0.000000 12 H 4.889771 0.000000 13 C 2.214523 3.538831 0.000000 14 H 2.487135 4.214430 1.095524 0.000000 15 H 2.573994 4.218289 1.098879 1.748741 0.000000 16 C 3.538830 2.214522 1.558194 2.211089 2.183237 17 H 4.214444 2.487134 2.211088 2.367317 2.909485 18 H 4.218273 2.573987 2.183237 2.909504 2.284047 19 O 3.186175 4.623507 3.081739 2.504687 4.070632 20 O 4.623547 3.186122 3.615837 3.421715 4.670494 21 C 4.285029 4.284981 3.435660 2.829364 4.431552 22 H 5.194562 5.194512 4.503904 3.805441 5.471212 23 H 4.366520 4.366483 3.089968 2.346926 3.932669 16 17 18 19 20 16 C 0.000000 17 H 1.095523 0.000000 18 H 1.098879 1.748742 0.000000 19 O 3.615828 3.421718 4.670493 0.000000 20 O 3.081732 2.504700 4.070625 2.295703 0.000000 21 C 3.435652 2.829366 4.431553 1.424351 1.424348 22 H 4.503897 3.805444 5.471215 2.072035 2.072035 23 H 3.089962 2.346924 3.932680 2.073819 2.073820 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110183 0.703928 -0.725750 2 6 0 1.194253 1.364638 0.078612 3 6 0 1.194310 -1.364640 0.078562 4 6 0 2.110201 -0.703862 -0.725780 5 1 0 2.650196 1.244385 -1.500793 6 1 0 2.650229 -1.244270 -1.500848 7 6 0 -0.758489 0.694619 -0.971767 8 1 0 -0.506389 1.344594 -1.793059 9 6 0 -0.758498 -0.694572 -0.971811 10 1 0 -0.506356 -1.344515 -1.793113 11 1 0 1.089507 -2.444885 -0.011861 12 1 0 1.089434 2.444886 -0.011748 13 6 0 0.790839 -0.779134 1.416490 14 1 0 -0.183041 -1.183710 1.713220 15 1 0 1.504776 -1.142072 2.168890 16 6 0 0.790828 0.779060 1.416526 17 1 0 -0.183050 1.183607 1.713301 18 1 0 1.504781 1.141975 2.168921 19 8 0 -1.815502 -1.147853 -0.186054 20 8 0 -1.815511 1.147849 -0.185992 21 6 0 -2.403139 -0.000019 0.418871 22 1 0 -3.486727 -0.000020 0.241515 23 1 0 -2.198182 -0.000050 1.498234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100649 1.0129560 0.9488526 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 650.5601314862 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000344 -0.000004 Ang= -0.04 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) = -500.488668690 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000033730 0.000052685 0.000005081 2 6 0.000104562 -0.000010457 0.000023330 3 6 0.000102413 0.000009983 0.000022859 4 6 -0.000032080 -0.000052462 0.000004562 5 1 0.000004822 0.000004433 0.000008010 6 1 0.000004874 -0.000004363 0.000008082 7 6 -0.000055379 -0.000130407 -0.000034810 8 1 0.000023552 0.000017745 0.000031950 9 6 -0.000052333 0.000130101 -0.000033794 10 1 0.000022849 -0.000017751 0.000031323 11 1 -0.000027860 0.000005740 -0.000013892 12 1 -0.000028450 -0.000005825 -0.000014214 13 6 -0.000006315 -0.000002206 -0.000035296 14 1 0.000003498 0.000010238 0.000046436 15 1 0.000011957 -0.000000304 -0.000006344 16 6 -0.000006412 0.000002322 -0.000036023 17 1 0.000003195 -0.000010193 0.000046696 18 1 0.000012043 0.000000358 -0.000006309 19 8 0.000011900 -0.000069642 -0.000020530 20 8 0.000012468 0.000069785 -0.000020248 21 6 -0.000095205 0.000000091 -0.000002872 22 1 0.000003094 0.000000116 -0.000014693 23 1 0.000016536 0.000000012 0.000010695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130407 RMS 0.000039307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049571 RMS 0.000012849 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08224 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16189 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56695 0.56639 0.16937 -0.16910 -0.14605 D63 R13 D54 D56 D33 1 0.14580 -0.13201 0.11806 -0.11770 0.10471 RFO step: Lambda0=2.247974513D-07 Lambda=-9.73477523D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114971 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37725 0.00004 0.00000 -0.00130 -0.00130 4.37594 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R6 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R7 2.62015 -0.00004 0.00000 0.00020 0.00020 2.62035 R8 4.37737 0.00004 0.00000 -0.00204 -0.00204 4.37534 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86320 -0.00001 0.00000 -0.00004 -0.00004 2.86316 R11 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R12 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63219 0.00002 0.00000 0.00001 0.00001 2.63220 R15 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R16 2.63218 0.00002 0.00000 0.00009 0.00009 2.63227 R17 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43505 0.00001 0.00000 0.00848 0.00848 4.44353 R21 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R22 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R23 4.43504 0.00001 0.00000 0.00846 0.00846 4.44350 R24 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R25 2.69163 0.00003 0.00000 0.00035 0.00035 2.69197 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 A1 2.06751 0.00000 0.00000 -0.00009 -0.00009 2.06742 A2 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A3 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A4 1.72743 0.00000 0.00000 -0.00012 -0.00012 1.72731 A5 2.08071 0.00000 0.00000 0.00016 0.00016 2.08087 A6 2.09901 0.00000 0.00000 -0.00030 -0.00030 2.09871 A7 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A8 1.63500 0.00000 0.00000 0.00083 0.00083 1.63583 A9 2.01638 0.00000 0.00000 0.00005 0.00005 2.01643 A10 1.72741 0.00000 0.00000 0.00002 0.00002 1.72743 A11 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A12 2.09902 0.00000 0.00000 -0.00037 -0.00037 2.09865 A13 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A14 1.63498 0.00000 0.00000 0.00099 0.00099 1.63596 A15 2.01639 0.00000 0.00000 0.00001 0.00001 2.01640 A16 2.06752 0.00000 0.00000 -0.00014 -0.00014 2.06738 A17 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A18 2.09934 0.00000 0.00000 0.00005 0.00005 2.09940 A19 1.54470 -0.00002 0.00000 -0.00063 -0.00063 1.54407 A20 1.86427 0.00000 0.00000 -0.00002 -0.00002 1.86424 A21 1.86483 0.00000 0.00000 0.00071 0.00071 1.86554 A22 2.21846 0.00001 0.00000 0.00004 0.00004 2.21850 A23 1.99472 -0.00002 0.00000 -0.00017 -0.00017 1.99456 A24 1.90223 0.00002 0.00000 0.00013 0.00013 1.90236 A25 1.86424 0.00000 0.00000 0.00014 0.00014 1.86438 A26 1.54466 -0.00002 0.00000 -0.00039 -0.00039 1.54427 A27 1.86482 0.00000 0.00000 0.00075 0.00075 1.86557 A28 2.21848 0.00001 0.00000 -0.00008 -0.00008 2.21840 A29 1.90225 0.00002 0.00000 0.00005 0.00005 1.90230 A30 1.99474 -0.00002 0.00000 -0.00024 -0.00024 1.99449 A31 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A32 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87939 A33 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A34 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A35 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A36 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A37 2.15583 0.00001 0.00000 0.00000 -0.00001 2.15582 A38 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A39 1.91048 0.00001 0.00000 0.00062 0.00062 1.91111 A40 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87942 A41 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A42 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A43 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84424 A44 2.15582 0.00001 0.00000 0.00004 0.00004 2.15586 A45 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86547 A46 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86545 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A49 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A50 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A51 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A52 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05724 -0.00001 0.00000 -0.00238 -0.00238 1.05486 A54 1.82367 0.00001 0.00000 -0.00011 -0.00011 1.82356 A55 1.82368 0.00001 0.00000 -0.00015 -0.00015 1.82353 D1 -1.13878 0.00000 0.00000 0.00001 0.00001 -1.13878 D2 -2.99688 0.00001 0.00000 0.00062 0.00062 -2.99626 D3 0.60017 0.00000 0.00000 0.00083 0.00083 0.60100 D4 1.75992 0.00000 0.00000 0.00013 0.00013 1.76004 D5 -0.09819 0.00001 0.00000 0.00074 0.00074 -0.09744 D6 -2.78432 0.00000 0.00000 0.00095 0.00095 -2.78337 D7 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D8 2.89997 0.00000 0.00000 0.00011 0.00011 2.90008 D9 -2.89999 0.00000 0.00000 -0.00001 -0.00001 -2.90000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25647 0.00000 0.00000 0.00030 0.00030 -1.25617 D12 0.98638 0.00000 0.00000 0.00011 0.00011 0.98649 D13 3.02023 0.00002 0.00000 0.00060 0.00060 3.02083 D14 0.87084 -0.00001 0.00000 0.00029 0.00029 0.87112 D15 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D16 -1.13564 0.00002 0.00000 0.00058 0.00058 -1.13506 D17 2.90737 -0.00001 0.00000 0.00044 0.00044 2.90781 D18 -1.13296 0.00000 0.00000 0.00025 0.00025 -1.13271 D19 0.90089 0.00002 0.00000 0.00074 0.00074 0.90163 D20 -0.56849 0.00000 0.00000 -0.00075 -0.00075 -0.56924 D21 -2.74912 0.00000 0.00000 -0.00099 -0.00099 -2.75011 D22 1.53700 0.00000 0.00000 -0.00109 -0.00109 1.53591 D23 1.22258 0.00000 0.00000 -0.00045 -0.00045 1.22214 D24 -0.95804 0.00000 0.00000 -0.00069 -0.00069 -0.95873 D25 -2.95512 0.00000 0.00000 -0.00079 -0.00079 -2.95590 D26 3.01257 -0.00001 0.00000 -0.00058 -0.00058 3.01200 D27 0.83194 -0.00001 0.00000 -0.00082 -0.00082 0.83112 D28 -1.16513 -0.00001 0.00000 -0.00092 -0.00092 -1.16605 D29 1.13878 0.00000 0.00000 0.00003 0.00003 1.13881 D30 -1.75994 0.00000 0.00000 0.00001 0.00001 -1.75993 D31 2.99686 -0.00001 0.00000 -0.00049 -0.00049 2.99637 D32 0.09815 -0.00001 0.00000 -0.00051 -0.00051 0.09763 D33 -0.60013 0.00000 0.00000 -0.00106 -0.00106 -0.60119 D34 2.78434 0.00000 0.00000 -0.00108 -0.00108 2.78326 D35 -0.98637 0.00000 0.00000 -0.00015 -0.00015 -0.98652 D36 1.25648 0.00000 0.00000 -0.00035 -0.00035 1.25614 D37 -3.02022 -0.00002 0.00000 -0.00064 -0.00064 -3.02087 D38 -3.11368 0.00000 0.00000 -0.00015 -0.00015 -3.11383 D39 -0.87083 0.00001 0.00000 -0.00035 -0.00035 -0.87117 D40 1.13565 -0.00002 0.00000 -0.00064 -0.00064 1.13501 D41 1.13297 0.00000 0.00000 -0.00030 -0.00030 1.13266 D42 -2.90736 0.00001 0.00000 -0.00050 -0.00050 -2.90787 D43 -0.90088 -0.00002 0.00000 -0.00080 -0.00080 -0.90168 D44 2.74907 0.00000 0.00000 0.00131 0.00131 2.75038 D45 -1.53705 0.00000 0.00000 0.00141 0.00141 -1.53563 D46 0.56844 0.00000 0.00000 0.00107 0.00107 0.56950 D47 0.95804 0.00000 0.00000 0.00075 0.00075 0.95879 D48 2.95511 0.00000 0.00000 0.00086 0.00086 2.95596 D49 -1.22259 0.00000 0.00000 0.00051 0.00051 -1.22209 D50 -0.83194 0.00001 0.00000 0.00080 0.00080 -0.83114 D51 1.16514 0.00001 0.00000 0.00090 0.00090 1.16604 D52 -3.01257 0.00001 0.00000 0.00055 0.00056 -3.01201 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.76641 0.00002 0.00000 0.00045 0.00045 -1.76597 D55 2.00883 0.00001 0.00000 0.00098 0.00098 2.00982 D56 1.76648 -0.00002 0.00000 -0.00083 -0.00083 1.76565 D57 0.00007 0.00000 0.00000 -0.00039 -0.00039 -0.00033 D58 -2.50787 -0.00001 0.00000 0.00014 0.00014 -2.50773 D59 -2.00885 -0.00001 0.00000 -0.00088 -0.00087 -2.00973 D60 2.50792 0.00001 0.00000 -0.00044 -0.00044 2.50749 D61 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D62 -1.90936 -0.00001 0.00000 -0.00111 -0.00111 -1.91047 D63 2.69609 0.00002 0.00000 -0.00067 -0.00067 2.69541 D64 0.09913 0.00000 0.00000 -0.00071 -0.00071 0.09843 D65 1.90936 0.00001 0.00000 0.00112 0.00112 1.91048 D66 -0.09910 0.00000 0.00000 0.00054 0.00054 -0.09856 D67 -2.69613 -0.00002 0.00000 0.00096 0.00096 -2.69518 D68 -1.77403 0.00001 0.00000 0.00342 0.00342 -1.77061 D69 2.48944 0.00001 0.00000 0.00346 0.00346 2.49291 D70 0.41731 0.00001 0.00000 0.00371 0.00371 0.42102 D71 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00014 D72 2.15947 0.00001 0.00000 0.00050 0.00050 2.15997 D73 -2.08951 0.00001 0.00000 0.00024 0.00025 -2.08926 D74 -2.15942 -0.00001 0.00000 -0.00084 -0.00085 -2.16027 D75 0.00003 0.00000 0.00000 -0.00018 -0.00018 -0.00015 D76 2.03423 0.00000 0.00000 -0.00043 -0.00043 2.03380 D77 2.08956 -0.00001 0.00000 -0.00061 -0.00061 2.08895 D78 -2.03417 0.00000 0.00000 0.00006 0.00006 -2.03412 D79 0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00017 D80 -0.45138 -0.00001 0.00000 -0.00366 -0.00366 -0.45504 D81 1.27093 -0.00001 0.00000 -0.00419 -0.00419 1.26674 D82 1.77399 -0.00001 0.00000 -0.00317 -0.00317 1.77083 D83 -0.41735 -0.00001 0.00000 -0.00344 -0.00344 -0.42080 D84 -2.48949 -0.00001 0.00000 -0.00318 -0.00318 -2.49267 D85 0.45140 0.00001 0.00000 0.00354 0.00354 0.45494 D86 -1.27090 0.00001 0.00000 0.00401 0.00401 -1.26689 D87 0.15870 0.00000 0.00000 -0.00098 -0.00098 0.15772 D88 2.24125 0.00000 0.00000 -0.00102 -0.00102 2.24023 D89 -1.92708 0.00002 0.00000 -0.00081 -0.00081 -1.92789 D90 -0.15871 0.00000 0.00000 0.00104 0.00104 -0.15767 D91 -2.24126 0.00000 0.00000 0.00107 0.00107 -2.24019 D92 1.92706 -0.00002 0.00000 0.00089 0.00089 1.92795 D93 0.48153 -0.00001 0.00000 0.00121 0.00121 0.48274 D94 1.57737 -0.00001 0.00000 -0.00132 -0.00132 1.57604 D95 -1.57737 0.00001 0.00000 0.00132 0.00132 -1.57605 D96 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D97 2.59367 0.00000 0.00000 0.00128 0.00128 2.59495 D98 -2.59368 0.00000 0.00000 -0.00125 -0.00125 -2.59493 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006394 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-3.743373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681799 -0.023582 0.045447 2 6 0 -1.624036 0.637062 0.819031 3 6 0 -1.624184 -2.091990 0.818830 4 6 0 -0.681825 -1.431338 0.045367 5 1 0 -0.116253 0.516961 -0.711102 6 1 0 -0.116300 -1.971821 -0.711239 7 6 0 -3.540039 -0.032889 -0.295568 8 1 0 -3.260062 0.617114 -1.107735 9 6 0 -3.539935 -1.422106 -0.295576 10 1 0 -3.260103 -2.071975 -1.107909 11 1 0 -1.726490 -3.172156 0.724782 12 1 0 -1.726359 1.717230 0.725028 13 6 0 -2.070573 -1.506604 2.143084 14 1 0 -3.053399 -1.911049 2.408944 15 1 0 -1.380879 -1.869447 2.917827 16 6 0 -2.070596 0.051555 2.143158 17 1 0 -3.053474 0.455952 2.408910 18 1 0 -1.381039 0.414341 2.918054 19 8 0 -4.623284 -1.875538 0.453439 20 8 0 -4.623341 0.420448 0.453507 21 6 0 -5.232013 -0.727584 1.037312 22 1 0 -6.308648 -0.727596 0.821759 23 1 0 -5.065106 -0.727601 2.123219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386612 0.000000 3 C 2.400942 2.729051 0.000000 4 C 1.407756 2.400957 1.386631 0.000000 5 H 1.088300 2.151544 3.379523 2.165176 0.000000 6 H 2.165178 3.379536 2.151572 1.088298 2.488782 7 C 2.878526 2.315650 3.025273 3.200201 3.492465 8 H 2.896162 2.527727 3.704995 3.488997 3.170313 9 C 3.200173 3.025424 2.315328 2.878389 3.956545 10 H 3.489096 3.705225 2.527638 2.896201 4.091924 11 H 3.386207 3.811761 1.089069 2.140883 4.273666 12 H 2.140878 1.089068 3.811744 3.386217 2.468918 13 C 2.920296 2.558870 1.515121 2.516884 4.007564 14 H 3.843583 3.326224 2.145660 3.382452 4.925114 15 H 3.485183 3.278210 2.124739 2.988586 4.523644 16 C 2.516902 1.515106 2.558889 2.920339 3.490396 17 H 3.382418 2.145649 3.326144 3.843555 4.285495 18 H 2.988743 2.124746 3.278347 3.485364 3.844605 19 O 4.373957 3.929670 3.029020 3.987347 5.233883 20 O 3.987408 3.029251 3.929472 4.373927 4.656122 21 C 4.709975 3.863600 3.863388 4.709930 5.547689 22 H 5.723611 4.879333 4.879117 5.723563 6.499565 23 H 4.901648 3.924815 3.924657 4.901619 5.837248 6 7 8 9 10 6 H 0.000000 7 C 3.956542 0.000000 8 H 4.091824 1.077267 0.000000 9 C 3.492311 1.389217 2.212769 0.000000 10 H 3.170311 2.212721 2.689088 1.077275 0.000000 11 H 2.468942 3.766308 4.479791 2.718895 2.630803 12 H 4.273669 2.719185 2.630878 3.766447 4.479967 13 C 3.490383 3.205962 4.061143 2.848372 3.507646 14 H 4.285531 3.328466 4.336051 2.791094 3.526596 15 H 3.844446 4.284954 5.091116 3.897126 4.447365 16 C 4.007605 2.848470 3.507562 3.205941 4.061249 17 H 4.925079 2.791042 3.526392 3.328361 4.336027 18 H 4.523837 3.897263 4.447338 4.284949 5.091270 19 O 4.656033 2.264903 3.241751 1.392935 2.081984 20 O 5.233832 1.392900 2.081990 2.264928 3.241699 21 C 5.547619 2.263172 3.209055 2.263201 3.209017 22 H 6.499488 3.065328 3.850334 3.065379 3.850272 23 H 5.837201 2.942616 3.937703 2.942627 3.937711 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214507 3.538710 0.000000 14 H 2.487464 4.214382 1.095538 0.000000 15 H 2.574092 4.218054 1.098890 1.748718 0.000000 16 C 3.538716 2.214513 1.558158 2.210963 2.183133 17 H 4.214303 2.487471 2.210969 2.367001 2.909304 18 H 4.218145 2.574126 2.183132 2.909196 2.283789 19 O 3.185319 4.623193 3.083398 2.507947 4.072644 20 O 4.623002 3.185572 3.617295 3.424081 4.672265 21 C 4.285125 4.285353 3.438649 2.833430 4.435248 22 H 5.194367 5.194604 4.507109 3.810035 5.475421 23 H 4.367818 4.367993 3.094263 2.351415 3.938114 16 17 18 19 20 16 C 0.000000 17 H 1.095541 0.000000 18 H 1.098893 1.748713 0.000000 19 O 3.617326 3.424035 4.672261 0.000000 20 O 3.083426 2.507857 4.072659 2.295986 0.000000 21 C 3.438679 2.833386 4.435221 1.424520 1.424531 22 H 4.507134 3.809986 5.475382 2.072169 2.072167 23 H 3.094280 2.351400 3.938038 2.073917 2.073912 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109610 0.703723 -0.726880 2 6 0 1.194124 1.364532 0.078047 3 6 0 1.193855 -1.364519 0.078284 4 6 0 2.109523 -0.704033 -0.726736 5 1 0 2.649249 1.244121 -1.502223 6 1 0 2.649093 -1.244661 -1.501963 7 6 0 -0.758534 0.694496 -0.970958 8 1 0 -0.506179 1.344358 -1.792239 9 6 0 -0.758489 -0.694721 -0.970748 10 1 0 -0.506338 -1.344731 -1.791985 11 1 0 1.088380 -2.444696 -0.012076 12 1 0 1.088722 2.444690 -0.012611 13 6 0 0.792567 -0.778904 1.416795 14 1 0 -0.180714 -1.183262 1.715831 15 1 0 1.508073 -1.141658 2.167809 16 6 0 0.792612 0.779254 1.416623 17 1 0 -0.180692 1.183740 1.715425 18 1 0 1.508016 1.142130 2.167678 19 8 0 -1.815884 -1.147985 -0.185424 20 8 0 -1.815844 1.148002 -0.185719 21 6 0 -2.404455 0.000089 0.418536 22 1 0 -3.487769 0.000094 0.239546 23 1 0 -2.200890 0.000236 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126951 0.9486294 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 650.5228963265 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 -0.000190 0.000017 Ang= 0.02 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.000005913 -0.000012133 -0.000004681 2 6 -0.000017436 -0.000007731 -0.000003466 3 6 -0.000007416 0.000010324 -0.000000820 4 6 -0.000002344 0.000010849 -0.000002723 5 1 0.000000079 -0.000000991 -0.000000787 6 1 -0.000000267 0.000000733 -0.000001161 7 6 0.000010168 0.000030810 0.000017233 8 1 -0.000004482 0.000001960 -0.000003253 9 6 -0.000004509 -0.000029804 0.000012318 10 1 -0.000000926 -0.000001939 -0.000000109 11 1 0.000001196 -0.000000071 -0.000004714 12 1 0.000003947 0.000000625 -0.000003032 13 6 0.000006722 -0.000006294 0.000010294 14 1 -0.000009908 -0.000005313 -0.000008657 15 1 -0.000003360 0.000001227 0.000001346 16 6 0.000006968 0.000005534 0.000013533 17 1 -0.000008466 0.000005106 -0.000009565 18 1 -0.000003534 -0.000001414 0.000001016 19 8 -0.000012647 0.000051602 0.000017633 20 8 -0.000015811 -0.000052062 0.000016595 21 6 0.000044819 -0.000000506 -0.000039531 22 1 0.000001115 -0.000000535 -0.000003350 23 1 0.000010181 0.000000024 -0.000004118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052062 RMS 0.000014407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044162 RMS 0.000006089 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03933 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08224 0.08329 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16198 Eigenvalues --- 0.16906 0.18889 0.23002 0.23905 0.25517 Eigenvalues --- 0.26021 0.27562 0.28224 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33286 0.33980 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40704 0.40973 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56568 0.56444 0.17185 -0.17138 -0.14863 D63 R13 D54 D56 D33 1 0.14818 -0.13155 0.11585 -0.11530 0.10605 RFO step: Lambda0=1.124610204D-08 Lambda=-6.84633978D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025711 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 0.00001 0.00000 0.00002 0.00002 2.62034 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 4.37594 -0.00001 0.00000 -0.00075 -0.00075 4.37520 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R6 2.86314 0.00000 0.00000 0.00006 0.00006 2.86319 R7 2.62035 0.00000 0.00000 -0.00010 -0.00010 2.62026 R8 4.37534 -0.00001 0.00000 0.00125 0.00125 4.37659 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 -0.00003 -0.00003 2.86313 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.03574 0.00000 0.00000 0.00002 0.00002 2.03576 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63220 -0.00001 0.00000 0.00007 0.00007 2.63227 R15 2.03575 0.00000 0.00000 -0.00003 -0.00003 2.03573 R16 2.63227 -0.00002 0.00000 -0.00015 -0.00015 2.63212 R17 2.07027 0.00000 0.00000 0.00003 0.00003 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44353 -0.00001 0.00000 -0.00192 -0.00192 4.44162 R21 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R23 4.44350 0.00000 0.00000 -0.00180 -0.00180 4.44170 R24 2.69195 -0.00004 0.00000 -0.00015 -0.00015 2.69180 R25 2.69197 -0.00004 0.00000 -0.00022 -0.00022 2.69175 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 A1 2.06742 0.00000 0.00000 -0.00006 -0.00006 2.06736 A2 2.09938 0.00000 0.00000 0.00003 0.00003 2.09941 A3 2.09054 0.00000 0.00000 0.00001 0.00001 2.09055 A4 1.72731 0.00000 0.00000 0.00018 0.00018 1.72749 A5 2.08087 0.00000 0.00000 -0.00008 -0.00008 2.08079 A6 2.09871 0.00000 0.00000 -0.00002 -0.00002 2.09870 A7 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A8 1.63583 0.00000 0.00000 0.00010 0.00010 1.63593 A9 2.01643 0.00000 0.00000 -0.00004 -0.00004 2.01640 A10 1.72743 0.00000 0.00000 -0.00022 -0.00022 1.72721 A11 2.08085 0.00000 0.00000 0.00000 0.00000 2.08084 A12 2.09865 0.00000 0.00000 0.00020 0.00020 2.09885 A13 1.73926 0.00000 0.00000 -0.00001 -0.00001 1.73925 A14 1.63596 0.00000 0.00000 -0.00035 -0.00035 1.63561 A15 2.01640 0.00000 0.00000 0.00006 0.00006 2.01646 A16 2.06738 0.00000 0.00000 0.00008 0.00008 2.06746 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09940 0.00000 0.00000 -0.00004 -0.00004 2.09936 A19 1.54407 0.00000 0.00000 0.00032 0.00032 1.54439 A20 1.86424 0.00000 0.00000 0.00021 0.00021 1.86445 A21 1.86554 0.00001 0.00000 0.00004 0.00004 1.86558 A22 2.21850 0.00000 0.00000 -0.00009 -0.00009 2.21841 A23 1.99456 0.00000 0.00000 -0.00010 -0.00010 1.99445 A24 1.90236 -0.00001 0.00000 -0.00016 -0.00016 1.90221 A25 1.86438 0.00000 0.00000 -0.00024 -0.00024 1.86414 A26 1.54427 0.00000 0.00000 -0.00034 -0.00034 1.54393 A27 1.86557 0.00001 0.00000 -0.00007 -0.00007 1.86551 A28 2.21840 0.00000 0.00000 0.00025 0.00025 2.21864 A29 1.90230 -0.00001 0.00000 0.00006 0.00006 1.90235 A30 1.99449 0.00000 0.00000 0.00011 0.00011 1.99460 A31 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A32 1.87939 0.00000 0.00000 0.00010 0.00010 1.87949 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A34 1.84426 0.00000 0.00000 -0.00001 -0.00001 1.84425 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15582 -0.00001 0.00000 -0.00002 -0.00002 2.15580 A38 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A39 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A40 1.87942 0.00000 0.00000 0.00002 0.00002 1.87943 A41 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A42 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A43 1.84424 0.00000 0.00000 0.00004 0.00004 1.84429 A44 2.15586 -0.00001 0.00000 -0.00017 -0.00017 2.15570 A45 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A46 1.86545 0.00001 0.00000 0.00002 0.00002 1.86547 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91616 0.00000 0.00000 -0.00002 -0.00002 1.91613 A49 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A50 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A51 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05486 0.00001 0.00000 0.00052 0.00052 1.05539 A54 1.82356 0.00000 0.00000 0.00021 0.00021 1.82377 A55 1.82353 0.00000 0.00000 0.00032 0.00032 1.82385 D1 -1.13878 0.00000 0.00000 -0.00008 -0.00008 -1.13886 D2 -2.99626 0.00000 0.00000 -0.00018 -0.00018 -2.99644 D3 0.60100 0.00000 0.00000 0.00015 0.00015 0.60114 D4 1.76004 0.00000 0.00000 -0.00020 -0.00020 1.75984 D5 -0.09744 0.00000 0.00000 -0.00030 -0.00030 -0.09774 D6 -2.78337 0.00000 0.00000 0.00002 0.00002 -2.78335 D7 0.00008 0.00000 0.00000 -0.00027 -0.00027 -0.00019 D8 2.90008 0.00000 0.00000 -0.00012 -0.00012 2.89996 D9 -2.90000 0.00000 0.00000 -0.00015 -0.00015 -2.90015 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25617 0.00000 0.00000 -0.00001 -0.00001 -1.25618 D12 0.98649 0.00000 0.00000 0.00005 0.00005 0.98654 D13 3.02083 -0.00001 0.00000 -0.00001 -0.00001 3.02082 D14 0.87112 0.00000 0.00000 -0.00004 -0.00004 0.87109 D15 3.11379 0.00000 0.00000 0.00003 0.00003 3.11381 D16 -1.13506 -0.00001 0.00000 -0.00003 -0.00003 -1.13509 D17 2.90781 0.00000 0.00000 -0.00005 -0.00005 2.90776 D18 -1.13271 0.00000 0.00000 0.00001 0.00001 -1.13269 D19 0.90163 -0.00001 0.00000 -0.00005 -0.00005 0.90159 D20 -0.56924 0.00000 0.00000 -0.00028 -0.00028 -0.56952 D21 -2.75011 0.00000 0.00000 -0.00024 -0.00024 -2.75035 D22 1.53591 0.00000 0.00000 -0.00025 -0.00025 1.53566 D23 1.22214 0.00000 0.00000 -0.00001 -0.00001 1.22213 D24 -0.95873 0.00000 0.00000 0.00003 0.00003 -0.95870 D25 -2.95590 0.00000 0.00000 0.00002 0.00002 -2.95588 D26 3.01200 0.00000 0.00000 0.00004 0.00004 3.01204 D27 0.83112 0.00000 0.00000 0.00009 0.00009 0.83121 D28 -1.16605 0.00000 0.00000 0.00007 0.00007 -1.16598 D29 1.13881 0.00000 0.00000 -0.00002 -0.00002 1.13879 D30 -1.75993 0.00000 0.00000 -0.00017 -0.00017 -1.76010 D31 2.99637 0.00000 0.00000 -0.00017 -0.00017 2.99620 D32 0.09763 0.00000 0.00000 -0.00032 -0.00032 0.09731 D33 -0.60119 0.00000 0.00000 0.00048 0.00048 -0.60071 D34 2.78326 0.00000 0.00000 0.00033 0.00033 2.78359 D35 -0.98652 0.00000 0.00000 0.00004 0.00004 -0.98648 D36 1.25614 0.00000 0.00000 0.00013 0.00013 1.25627 D37 -3.02087 0.00001 0.00000 0.00013 0.00013 -3.02074 D38 -3.11383 0.00000 0.00000 0.00011 0.00011 -3.11372 D39 -0.87117 0.00000 0.00000 0.00020 0.00020 -0.87097 D40 1.13501 0.00001 0.00000 0.00020 0.00020 1.13521 D41 1.13266 0.00000 0.00000 0.00013 0.00013 1.13279 D42 -2.90787 0.00000 0.00000 0.00022 0.00022 -2.90765 D43 -0.90168 0.00001 0.00000 0.00021 0.00021 -0.90147 D44 2.75038 0.00000 0.00000 -0.00066 -0.00066 2.74972 D45 -1.53563 0.00000 0.00000 -0.00066 -0.00066 -1.53629 D46 0.56950 0.00000 0.00000 -0.00060 -0.00060 0.56890 D47 0.95879 0.00000 0.00000 -0.00022 -0.00022 0.95857 D48 2.95596 0.00000 0.00000 -0.00023 -0.00023 2.95574 D49 -1.22209 0.00000 0.00000 -0.00017 -0.00017 -1.22226 D50 -0.83114 0.00000 0.00000 -0.00005 -0.00005 -0.83119 D51 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D52 -3.01201 0.00000 0.00000 0.00000 0.00000 -3.01201 D53 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D54 -1.76597 0.00000 0.00000 0.00052 0.00052 -1.76545 D55 2.00982 0.00000 0.00000 -0.00020 -0.00020 2.00962 D56 1.76565 0.00000 0.00000 0.00053 0.00053 1.76618 D57 -0.00033 0.00000 0.00000 0.00107 0.00107 0.00075 D58 -2.50773 0.00000 0.00000 0.00036 0.00036 -2.50737 D59 -2.00973 -0.00001 0.00000 -0.00010 -0.00010 -2.00982 D60 2.50749 0.00000 0.00000 0.00044 0.00044 2.50793 D61 0.00008 0.00000 0.00000 -0.00027 -0.00027 -0.00019 D62 -1.91047 0.00000 0.00000 0.00031 0.00031 -1.91016 D63 2.69541 -0.00001 0.00000 -0.00004 -0.00004 2.69538 D64 0.09843 0.00000 0.00000 0.00049 0.00049 0.09892 D65 1.91048 0.00000 0.00000 -0.00034 -0.00034 1.91013 D66 -0.09856 0.00000 0.00000 -0.00006 -0.00006 -0.09862 D67 -2.69518 0.00000 0.00000 -0.00073 -0.00073 -2.69591 D68 -1.77061 0.00000 0.00000 -0.00084 -0.00084 -1.77145 D69 2.49291 0.00000 0.00000 -0.00091 -0.00091 2.49200 D70 0.42102 0.00000 0.00000 -0.00092 -0.00092 0.42010 D71 -0.00014 0.00000 0.00000 0.00048 0.00048 0.00034 D72 2.15997 -0.00001 0.00000 0.00037 0.00037 2.16035 D73 -2.08926 0.00000 0.00000 0.00045 0.00045 -2.08882 D74 -2.16027 0.00001 0.00000 0.00061 0.00061 -2.15966 D75 -0.00015 0.00000 0.00000 0.00050 0.00050 0.00035 D76 2.03380 0.00000 0.00000 0.00057 0.00057 2.03437 D77 2.08895 0.00000 0.00000 0.00059 0.00059 2.08954 D78 -2.03412 0.00000 0.00000 0.00049 0.00049 -2.03363 D79 -0.00017 0.00000 0.00000 0.00056 0.00056 0.00039 D80 -0.45504 0.00000 0.00000 0.00069 0.00069 -0.45434 D81 1.26674 0.00000 0.00000 0.00105 0.00105 1.26779 D82 1.77083 0.00000 0.00000 0.00012 0.00012 1.77095 D83 -0.42080 0.00000 0.00000 0.00017 0.00017 -0.42062 D84 -2.49267 0.00000 0.00000 0.00012 0.00012 -2.49255 D85 0.45494 0.00000 0.00000 -0.00036 -0.00036 0.45457 D86 -1.26689 0.00000 0.00000 -0.00053 -0.00053 -1.26742 D87 0.15772 0.00000 0.00000 0.00037 0.00037 0.15808 D88 2.24023 0.00000 0.00000 0.00040 0.00040 2.24063 D89 -1.92789 0.00000 0.00000 0.00036 0.00036 -1.92753 D90 -0.15767 0.00000 0.00000 -0.00053 -0.00053 -0.15820 D91 -2.24019 0.00000 0.00000 -0.00053 -0.00053 -2.24072 D92 1.92795 0.00000 0.00000 -0.00057 -0.00057 1.92739 D93 0.48274 0.00000 0.00000 -0.00030 -0.00030 0.48243 D94 1.57604 0.00001 0.00000 0.00033 0.00033 1.57637 D95 -1.57605 -0.00001 0.00000 -0.00031 -0.00031 -1.57636 D96 -0.48274 0.00000 0.00000 0.00032 0.00032 -0.48242 D97 2.59495 0.00000 0.00000 -0.00036 -0.00036 2.59459 D98 -2.59493 0.00000 0.00000 0.00027 0.00027 -2.59465 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001594 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.860851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3153 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4547 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2855 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.779 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9674 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.225 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2474 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.652 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.726 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.533 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9744 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2237 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2437 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6523 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7338 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5314 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4521 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7794 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2866 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4686 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8134 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8875 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1107 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2797 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9973 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8211 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4801 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1049 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9936 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.276 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4984 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6813 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7312 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6682 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6633 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2789 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5194 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7307 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4983 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6827 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6635 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2787 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6673 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.5219 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8833 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8826 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7876 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8882 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7867 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.887 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4392 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4823 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.4803 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2471 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6732 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4347 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.843 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5831 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4753 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0047 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1624 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1577 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9734 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5218 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0809 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9117 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4068 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0341 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6055 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8994 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6597 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6149 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5697 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0009 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0234 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9314 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3609 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5746 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6198 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8096 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2488 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8365 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6792 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5939 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4455 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4692 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5234 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9713 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0829 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4092 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9145 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0312 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8969 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6084 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6626 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.585 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9853 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6301 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9346 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3643 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0204 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6206 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8091 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5755 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0004 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1824 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.154 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.164 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0187 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6823 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1488 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6684 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4619 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4357 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6395 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4624 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6471 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4223 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4485 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.833 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.1228 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0082 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7573 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7058 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7741 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0085 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5283 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6881 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5464 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0096 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0717 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.5788 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4608 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.1099 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8195 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0661 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.5877 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0365 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3556 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4598 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.0336 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -128.3533 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 110.4635 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 27.6588 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3007 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -90.301 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.6591 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6798 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681799 -0.023582 0.045447 2 6 0 -1.624036 0.637062 0.819031 3 6 0 -1.624184 -2.091990 0.818830 4 6 0 -0.681825 -1.431338 0.045367 5 1 0 -0.116253 0.516961 -0.711102 6 1 0 -0.116300 -1.971821 -0.711239 7 6 0 -3.540039 -0.032889 -0.295568 8 1 0 -3.260062 0.617114 -1.107735 9 6 0 -3.539935 -1.422106 -0.295576 10 1 0 -3.260103 -2.071975 -1.107909 11 1 0 -1.726490 -3.172156 0.724782 12 1 0 -1.726359 1.717230 0.725028 13 6 0 -2.070573 -1.506604 2.143084 14 1 0 -3.053399 -1.911049 2.408944 15 1 0 -1.380879 -1.869447 2.917827 16 6 0 -2.070596 0.051555 2.143158 17 1 0 -3.053474 0.455952 2.408910 18 1 0 -1.381039 0.414341 2.918054 19 8 0 -4.623284 -1.875538 0.453439 20 8 0 -4.623341 0.420448 0.453507 21 6 0 -5.232013 -0.727584 1.037312 22 1 0 -6.308648 -0.727596 0.821759 23 1 0 -5.065106 -0.727601 2.123219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386612 0.000000 3 C 2.400942 2.729051 0.000000 4 C 1.407756 2.400957 1.386631 0.000000 5 H 1.088300 2.151544 3.379523 2.165176 0.000000 6 H 2.165178 3.379536 2.151572 1.088298 2.488782 7 C 2.878526 2.315650 3.025273 3.200201 3.492465 8 H 2.896162 2.527727 3.704995 3.488997 3.170313 9 C 3.200173 3.025424 2.315328 2.878389 3.956545 10 H 3.489096 3.705225 2.527638 2.896201 4.091924 11 H 3.386207 3.811761 1.089069 2.140883 4.273666 12 H 2.140878 1.089068 3.811744 3.386217 2.468918 13 C 2.920296 2.558870 1.515121 2.516884 4.007564 14 H 3.843583 3.326224 2.145660 3.382452 4.925114 15 H 3.485183 3.278210 2.124739 2.988586 4.523644 16 C 2.516902 1.515106 2.558889 2.920339 3.490396 17 H 3.382418 2.145649 3.326144 3.843555 4.285495 18 H 2.988743 2.124746 3.278347 3.485364 3.844605 19 O 4.373957 3.929670 3.029020 3.987347 5.233883 20 O 3.987408 3.029251 3.929472 4.373927 4.656122 21 C 4.709975 3.863600 3.863388 4.709930 5.547689 22 H 5.723611 4.879333 4.879117 5.723563 6.499565 23 H 4.901648 3.924815 3.924657 4.901619 5.837248 6 7 8 9 10 6 H 0.000000 7 C 3.956542 0.000000 8 H 4.091824 1.077267 0.000000 9 C 3.492311 1.389217 2.212769 0.000000 10 H 3.170311 2.212721 2.689088 1.077275 0.000000 11 H 2.468942 3.766308 4.479791 2.718895 2.630803 12 H 4.273669 2.719185 2.630878 3.766447 4.479967 13 C 3.490383 3.205962 4.061143 2.848372 3.507646 14 H 4.285531 3.328466 4.336051 2.791094 3.526596 15 H 3.844446 4.284954 5.091116 3.897126 4.447365 16 C 4.007605 2.848470 3.507562 3.205941 4.061249 17 H 4.925079 2.791042 3.526392 3.328361 4.336027 18 H 4.523837 3.897263 4.447338 4.284949 5.091270 19 O 4.656033 2.264903 3.241751 1.392935 2.081984 20 O 5.233832 1.392900 2.081990 2.264928 3.241699 21 C 5.547619 2.263172 3.209055 2.263201 3.209017 22 H 6.499488 3.065328 3.850334 3.065379 3.850272 23 H 5.837201 2.942616 3.937703 2.942627 3.937711 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214507 3.538710 0.000000 14 H 2.487464 4.214382 1.095538 0.000000 15 H 2.574092 4.218054 1.098890 1.748718 0.000000 16 C 3.538716 2.214513 1.558158 2.210963 2.183133 17 H 4.214303 2.487471 2.210969 2.367001 2.909304 18 H 4.218145 2.574126 2.183132 2.909196 2.283789 19 O 3.185319 4.623193 3.083398 2.507947 4.072644 20 O 4.623002 3.185572 3.617295 3.424081 4.672265 21 C 4.285125 4.285353 3.438649 2.833430 4.435248 22 H 5.194367 5.194604 4.507109 3.810035 5.475421 23 H 4.367818 4.367993 3.094263 2.351415 3.938114 16 17 18 19 20 16 C 0.000000 17 H 1.095541 0.000000 18 H 1.098893 1.748713 0.000000 19 O 3.617326 3.424035 4.672261 0.000000 20 O 3.083426 2.507857 4.072659 2.295986 0.000000 21 C 3.438679 2.833386 4.435221 1.424520 1.424531 22 H 4.507134 3.809986 5.475382 2.072169 2.072167 23 H 3.094280 2.351400 3.938038 2.073917 2.073912 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109610 0.703723 -0.726880 2 6 0 1.194124 1.364532 0.078047 3 6 0 1.193855 -1.364519 0.078284 4 6 0 2.109523 -0.704033 -0.726736 5 1 0 2.649249 1.244121 -1.502223 6 1 0 2.649093 -1.244661 -1.501963 7 6 0 -0.758534 0.694496 -0.970958 8 1 0 -0.506179 1.344358 -1.792239 9 6 0 -0.758489 -0.694721 -0.970748 10 1 0 -0.506338 -1.344731 -1.791985 11 1 0 1.088380 -2.444696 -0.012076 12 1 0 1.088722 2.444690 -0.012611 13 6 0 0.792567 -0.778904 1.416795 14 1 0 -0.180714 -1.183262 1.715831 15 1 0 1.508073 -1.141658 2.167809 16 6 0 0.792612 0.779254 1.416623 17 1 0 -0.180692 1.183740 1.715425 18 1 0 1.508016 1.142130 2.167678 19 8 0 -1.815884 -1.147985 -0.185424 20 8 0 -1.815844 1.148002 -0.185719 21 6 0 -2.404455 0.000089 0.418536 22 1 0 -3.487769 0.000094 0.239546 23 1 0 -2.200890 0.000236 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126951 0.9486294 ********************************************************************** 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 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0.15490 -0.02748 80 8 H 1S -0.05734 0.00427 -0.07132 0.11221 -0.00993 81 2S 0.02605 0.19604 0.19776 -0.15432 0.06786 82 9 C 1S -0.00065 0.03922 0.02974 -0.03023 0.00201 83 2S -0.05841 0.17743 0.08304 -0.10906 0.00320 84 2PX -0.10507 -0.08481 -0.01835 0.00629 0.00629 85 2PY -0.02324 -0.24122 -0.18968 0.23517 -0.00153 86 2PZ 0.02043 0.06665 0.03232 -0.03754 -0.02224 87 3S 0.22509 -1.67159 -1.23699 1.21526 -0.08407 88 3PX -0.08610 0.03267 0.12140 0.01705 0.00571 89 3PY -0.04046 -0.89141 -0.76130 0.74857 0.04867 90 3PZ 0.09809 -0.46078 -0.27519 0.09501 0.01909 91 4XX 0.01275 0.21780 0.22603 -0.23847 -0.00921 92 4YY -0.00193 -0.43716 -0.37455 0.48170 0.00441 93 4ZZ 0.05116 0.17940 0.11286 -0.16611 -0.00816 94 4XY -0.01046 0.10104 0.03281 0.02046 -0.03022 95 4XZ -0.14135 -0.13131 0.01450 -0.02471 -0.00804 96 4YZ 0.00176 -0.05100 -0.13367 0.15489 0.02600 97 10 H 1S -0.05745 -0.00434 0.07123 -0.11224 -0.00888 98 2S 0.02619 -0.19613 -0.19769 0.15486 0.06625 99 11 H 1S 0.20379 -0.05724 -0.01443 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-0.039439 -0.033026 0.001388 0.002385 4 C -0.023522 0.003495 -0.005868 -0.031229 0.001073 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014423 0.000554 0.000341 -0.004117 -0.010504 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004130 -0.010498 0.002065 -0.014416 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060552 0.352753 0.375826 0.333676 -0.027673 -0.034064 14 H 0.352753 0.605940 -0.042571 -0.027674 -0.012410 0.004405 15 H 0.375826 -0.042571 0.602104 -0.034062 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034062 5.060545 0.352749 0.375829 17 H -0.027673 -0.012410 0.004406 0.352749 0.605946 -0.042575 18 H -0.034064 0.004405 -0.012450 0.375829 -0.042575 0.602109 19 O -0.004491 0.013069 0.000029 0.000320 0.000123 -0.000028 20 O 0.000321 0.000123 -0.000028 -0.004493 0.013073 0.000029 21 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000522 -0.001798 0.000088 0.000523 -0.001799 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 2 C -0.000388 -0.010799 0.000261 -0.000074 0.000713 3 C -0.010802 -0.000389 0.000261 -0.000074 0.000713 4 C 0.000581 0.000474 -0.000126 0.000006 -0.000061 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039161 0.230638 -0.058169 0.003980 0.004885 8 H 0.002500 -0.036733 0.005649 0.000082 -0.000393 9 C 0.230620 -0.039162 -0.058171 0.003981 0.004884 10 H -0.036734 0.002500 0.005648 0.000082 -0.000394 11 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004491 0.000321 -0.000444 0.000065 0.000522 14 H 0.013069 0.000123 -0.000290 0.000258 -0.001798 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000320 -0.004493 -0.000445 0.000065 0.000523 17 H 0.000123 0.013073 -0.000290 0.000259 -0.001799 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190611 -0.042474 0.255642 -0.035479 -0.050904 20 O -0.042474 8.190582 0.255627 -0.035477 -0.050904 21 C 0.255642 0.255627 4.669087 0.366200 0.360629 22 H -0.035479 -0.035477 0.366200 0.618340 -0.072749 23 H -0.050904 -0.050904 0.360629 -0.072749 0.665398 Mulliken charges: 1 1 C -0.110660 2 C -0.149476 3 C -0.149479 4 C -0.110662 5 H 0.115827 6 H 0.115825 7 C 0.074808 8 H 0.168166 9 C 0.074785 10 H 0.168159 11 H 0.122808 12 H 0.122805 13 C -0.285496 14 H 0.146522 15 H 0.146377 16 C -0.285512 17 H 0.146526 18 H 0.146376 19 O -0.474008 20 O -0.473989 21 C 0.199161 22 H 0.150533 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 2 C -0.026671 3 C -0.026671 4 C 0.005163 7 C 0.242974 9 C 0.242944 13 C 0.007403 16 C 0.007389 19 O -0.474008 20 O -0.473989 21 C 0.490297 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0004 XZ= -2.5914 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0004 XZ= -2.5914 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= -0.0013 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0020 XXZ= 2.3255 XZZ= -4.2953 YZZ= 0.0007 YYZ= -4.6289 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3990 YYYY= -454.0306 ZZZZ= -400.8076 XXXY= -0.0048 XXXZ= -25.2345 YYYX= 0.0003 YYYZ= 0.0004 ZZZX= 1.4107 ZZZY= -0.0029 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0030 YYXZ= -2.4751 ZZXY= 0.0008 N-N= 6.505228963265D+02 E-N=-2.466014355838D+03 KE= 4.958562957336D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026241 2 O -19.176827 29.026268 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889932 7 O -10.186412 15.884585 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142247 28 O -0.441061 1.574465 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719078 32 O -0.384144 1.292315 33 O -0.373263 1.574631 34 O -0.355250 2.367351 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469878 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006977 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939875 45 V 0.112319 0.984337 46 V 0.119120 1.771718 47 V 0.122465 1.841695 48 V 0.123158 1.000076 49 V 0.135169 1.073538 50 V 0.144246 1.535748 51 V 0.145263 1.041252 52 V 0.163925 1.653023 53 V 0.171447 1.388946 54 V 0.177644 1.367550 55 V 0.192704 1.270969 56 V 0.197721 2.353043 57 V 0.203004 1.219677 58 V 0.228815 1.314934 59 V 0.236115 1.143407 60 V 0.242696 1.411928 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525419 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036065 71 V 0.523157 2.095902 72 V 0.546507 2.522747 73 V 0.547872 1.755653 74 V 0.548669 2.108020 75 V 0.568897 2.371418 76 V 0.579354 2.171805 77 V 0.607446 2.323653 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359065 81 V 0.663101 2.521634 82 V 0.678638 2.532030 83 V 0.712839 2.399729 84 V 0.722948 2.418593 85 V 0.740950 2.512552 86 V 0.751916 2.579597 87 V 0.775339 2.174002 88 V 0.795756 2.393436 89 V 0.798762 2.614822 90 V 0.810663 2.533617 91 V 0.828479 2.500891 92 V 0.841995 2.285392 93 V 0.854436 2.766165 94 V 0.864518 2.706303 95 V 0.880619 2.597230 96 V 0.884470 2.488881 97 V 0.885196 2.711240 98 V 0.887090 2.867996 99 V 0.898057 2.577371 100 V 0.913803 2.700587 101 V 0.937174 2.656079 102 V 0.940278 2.589282 103 V 0.951222 2.714831 104 V 1.007967 2.256235 105 V 1.014398 2.335475 106 V 1.022972 2.836240 107 V 1.027193 2.465804 108 V 1.092046 3.076253 109 V 1.099176 2.655330 110 V 1.114142 2.822330 111 V 1.149190 2.615961 112 V 1.151811 2.999929 113 V 1.189380 2.470830 114 V 1.204062 2.547921 115 V 1.251297 2.394834 116 V 1.264442 2.522738 117 V 1.367271 2.620179 118 V 1.370433 2.851946 119 V 1.398344 2.557563 120 V 1.427154 2.655773 121 V 1.432168 2.569783 122 V 1.438606 2.643354 123 V 1.475733 2.604470 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847906 130 V 1.723417 2.955707 131 V 1.758449 2.889988 132 V 1.770896 3.084120 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223165 136 V 1.885291 3.368958 137 V 1.908433 3.243747 138 V 1.935589 3.247649 139 V 1.958243 3.420382 140 V 1.976492 3.549541 141 V 1.978281 3.713093 142 V 1.981006 3.536795 143 V 2.000547 3.502644 144 V 2.019345 3.666138 145 V 2.041529 3.521298 146 V 2.088855 3.490861 147 V 2.120258 3.689689 148 V 2.140782 3.517676 149 V 2.160262 3.640892 150 V 2.230031 3.505802 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600081 154 V 2.291937 3.680195 155 V 2.309525 3.817474 156 V 2.318515 3.601863 157 V 2.371179 3.779066 158 V 2.401492 3.844874 159 V 2.434363 3.875185 160 V 2.448046 3.771086 161 V 2.451423 3.854441 162 V 2.484060 3.927443 163 V 2.522272 3.909362 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304412 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577474 174 V 2.866822 4.485871 175 V 2.879870 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838646 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147677 182 V 4.252013 10.394783 183 V 4.268109 10.249961 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340457 187 V 4.489378 10.367801 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562957336D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C9H12O2|QL2415|15-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-0.6817994504,-0.0235817409,0.0454466157|C,-1.6240355857,0.6370618 13,0.8190310803|C,-1.6241840375,-2.0919895244,0.8188295567|C,-0.681824 8312,-1.431337739,0.0453668843|H,-0.1162527256,0.5169612702,-0.7111024 903|H,-0.1163003977,-1.9718207819,-0.7112389995|C,-3.5400387675,-0.032 8885294,-0.2955682076|H,-3.2600615826,0.6171136615,-1.1077347875|C,-3. 5399352232,-1.4221059877,-0.2955755248|H,-3.2601030304,-2.0719747501,- 1.1079091671|H,-1.7264904966,-3.1721564725,0.7247818853|H,-1.726358857 8,1.7172299007,0.7250276423|C,-2.0705734211,-1.5066037779,2.1430841788 |H,-3.0533986583,-1.9110489817,2.4089435625|H,-1.3808792712,-1.8694471 211,2.9178273442|C,-2.0705957534,0.0515546826,2.1431581072|H,-3.053473 6854,0.455952468,2.4089098954|H,-1.3810386773,0.4143414762,2.918053515 4|O,-4.6232836254,-1.8755377353,0.4534391626|O,-4.623341039,0.42044839 61,0.4535067224|C,-5.2320132529,-0.7275841158,1.0373120511|H,-6.308648 054,-0.7275961425,0.821758607|H,-5.0651055758,-0.7276005884,2.12321936 57||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=8.265e-009| RMSF=1.441e-005|Dipole=-0.1114284,0.0000581,-0.1023542|Quadrupole=-1.0 453239,-1.3285306,2.3738545,0.0000166,-2.0469772,-0.0002632|PG=C01 [X( C9H12O2)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 20 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:20:04 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6817994504,-0.0235817409,0.0454466157 C,0,-1.6240355857,0.637061813,0.8190310803 C,0,-1.6241840375,-2.0919895244,0.8188295567 C,0,-0.6818248312,-1.431337739,0.0453668843 H,0,-0.1162527256,0.5169612702,-0.7111024903 H,0,-0.1163003977,-1.9718207819,-0.7112389995 C,0,-3.5400387675,-0.0328885294,-0.2955682076 H,0,-3.2600615826,0.6171136615,-1.1077347875 C,0,-3.5399352232,-1.4221059877,-0.2955755248 H,0,-3.2601030304,-2.0719747501,-1.1079091671 H,0,-1.7264904966,-3.1721564725,0.7247818853 H,0,-1.7263588578,1.7172299007,0.7250276423 C,0,-2.0705734211,-1.5066037779,2.1430841788 H,0,-3.0533986583,-1.9110489817,2.4089435625 H,0,-1.3808792712,-1.8694471211,2.9178273442 C,0,-2.0705957534,0.0515546826,2.1431581072 H,0,-3.0534736854,0.455952468,2.4089098954 H,0,-1.3810386773,0.4143414762,2.9180535154 O,0,-4.6232836254,-1.8755377353,0.4534391626 O,0,-4.623341039,0.4204483961,0.4535067224 C,0,-5.2320132529,-0.7275841158,1.0373120511 H,0,-6.308648054,-0.7275961425,0.821758607 H,0,-5.0651055758,-0.7276005884,2.1232193657 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3153 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4547 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2855 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.779 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9674 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.225 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2474 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.652 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.726 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.533 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9744 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2237 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2437 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6523 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7338 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5314 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4521 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7794 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2866 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4686 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8134 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8875 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1107 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2797 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9973 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8211 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4801 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8894 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1049 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9936 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.276 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4984 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6813 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7312 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6682 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6633 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2789 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5194 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7307 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4983 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6827 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6635 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2787 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6673 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.5219 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8833 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8826 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7876 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8882 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7867 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.887 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4392 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4823 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.4803 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2471 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6732 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4347 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.843 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5831 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4753 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0047 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1624 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1577 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9734 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5218 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0809 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9117 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4068 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0341 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6055 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8994 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6597 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6149 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5697 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0009 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0234 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9314 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3609 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5746 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6198 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8096 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2488 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8365 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6792 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5939 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4455 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4692 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5234 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9713 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0829 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4092 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9145 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0312 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8969 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6084 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6626 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.585 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9853 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6301 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9346 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3643 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0204 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6206 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8091 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5755 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0004 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1824 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.154 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.164 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0187 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6823 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1488 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6684 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0048 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4619 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4357 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6395 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4624 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6471 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4223 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4485 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.833 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.1228 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0082 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7573 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7058 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7741 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0085 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5283 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6881 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5464 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0096 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0717 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.5788 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4608 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.1099 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8195 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0661 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.5877 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0365 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.3556 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.4598 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0336 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -128.3533 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 110.4635 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 27.6588 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 90.3007 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -90.301 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -27.6591 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6798 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6783 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681799 -0.023582 0.045447 2 6 0 -1.624036 0.637062 0.819031 3 6 0 -1.624184 -2.091990 0.818830 4 6 0 -0.681825 -1.431338 0.045367 5 1 0 -0.116253 0.516961 -0.711102 6 1 0 -0.116300 -1.971821 -0.711239 7 6 0 -3.540039 -0.032889 -0.295568 8 1 0 -3.260062 0.617114 -1.107735 9 6 0 -3.539935 -1.422106 -0.295576 10 1 0 -3.260103 -2.071975 -1.107909 11 1 0 -1.726490 -3.172156 0.724782 12 1 0 -1.726359 1.717230 0.725028 13 6 0 -2.070573 -1.506604 2.143084 14 1 0 -3.053399 -1.911049 2.408944 15 1 0 -1.380879 -1.869447 2.917827 16 6 0 -2.070596 0.051555 2.143158 17 1 0 -3.053474 0.455952 2.408910 18 1 0 -1.381039 0.414341 2.918054 19 8 0 -4.623284 -1.875538 0.453439 20 8 0 -4.623341 0.420448 0.453507 21 6 0 -5.232013 -0.727584 1.037312 22 1 0 -6.308648 -0.727596 0.821759 23 1 0 -5.065106 -0.727601 2.123219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386612 0.000000 3 C 2.400942 2.729051 0.000000 4 C 1.407756 2.400957 1.386631 0.000000 5 H 1.088300 2.151544 3.379523 2.165176 0.000000 6 H 2.165178 3.379536 2.151572 1.088298 2.488782 7 C 2.878526 2.315650 3.025273 3.200201 3.492465 8 H 2.896162 2.527727 3.704995 3.488997 3.170313 9 C 3.200173 3.025424 2.315328 2.878389 3.956545 10 H 3.489096 3.705225 2.527638 2.896201 4.091924 11 H 3.386207 3.811761 1.089069 2.140883 4.273666 12 H 2.140878 1.089068 3.811744 3.386217 2.468918 13 C 2.920296 2.558870 1.515121 2.516884 4.007564 14 H 3.843583 3.326224 2.145660 3.382452 4.925114 15 H 3.485183 3.278210 2.124739 2.988586 4.523644 16 C 2.516902 1.515106 2.558889 2.920339 3.490396 17 H 3.382418 2.145649 3.326144 3.843555 4.285495 18 H 2.988743 2.124746 3.278347 3.485364 3.844605 19 O 4.373957 3.929670 3.029020 3.987347 5.233883 20 O 3.987408 3.029251 3.929472 4.373927 4.656122 21 C 4.709975 3.863600 3.863388 4.709930 5.547689 22 H 5.723611 4.879333 4.879117 5.723563 6.499565 23 H 4.901648 3.924815 3.924657 4.901619 5.837248 6 7 8 9 10 6 H 0.000000 7 C 3.956542 0.000000 8 H 4.091824 1.077267 0.000000 9 C 3.492311 1.389217 2.212769 0.000000 10 H 3.170311 2.212721 2.689088 1.077275 0.000000 11 H 2.468942 3.766308 4.479791 2.718895 2.630803 12 H 4.273669 2.719185 2.630878 3.766447 4.479967 13 C 3.490383 3.205962 4.061143 2.848372 3.507646 14 H 4.285531 3.328466 4.336051 2.791094 3.526596 15 H 3.844446 4.284954 5.091116 3.897126 4.447365 16 C 4.007605 2.848470 3.507562 3.205941 4.061249 17 H 4.925079 2.791042 3.526392 3.328361 4.336027 18 H 4.523837 3.897263 4.447338 4.284949 5.091270 19 O 4.656033 2.264903 3.241751 1.392935 2.081984 20 O 5.233832 1.392900 2.081990 2.264928 3.241699 21 C 5.547619 2.263172 3.209055 2.263201 3.209017 22 H 6.499488 3.065328 3.850334 3.065379 3.850272 23 H 5.837201 2.942616 3.937703 2.942627 3.937711 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214507 3.538710 0.000000 14 H 2.487464 4.214382 1.095538 0.000000 15 H 2.574092 4.218054 1.098890 1.748718 0.000000 16 C 3.538716 2.214513 1.558158 2.210963 2.183133 17 H 4.214303 2.487471 2.210969 2.367001 2.909304 18 H 4.218145 2.574126 2.183132 2.909196 2.283789 19 O 3.185319 4.623193 3.083398 2.507947 4.072644 20 O 4.623002 3.185572 3.617295 3.424081 4.672265 21 C 4.285125 4.285353 3.438649 2.833430 4.435248 22 H 5.194367 5.194604 4.507109 3.810035 5.475421 23 H 4.367818 4.367993 3.094263 2.351415 3.938114 16 17 18 19 20 16 C 0.000000 17 H 1.095541 0.000000 18 H 1.098893 1.748713 0.000000 19 O 3.617326 3.424035 4.672261 0.000000 20 O 3.083426 2.507857 4.072659 2.295986 0.000000 21 C 3.438679 2.833386 4.435221 1.424520 1.424531 22 H 4.507134 3.809986 5.475382 2.072169 2.072167 23 H 3.094280 2.351400 3.938038 2.073917 2.073912 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109610 0.703723 -0.726880 2 6 0 1.194124 1.364532 0.078047 3 6 0 1.193855 -1.364519 0.078284 4 6 0 2.109523 -0.704033 -0.726736 5 1 0 2.649249 1.244121 -1.502223 6 1 0 2.649093 -1.244661 -1.501963 7 6 0 -0.758534 0.694496 -0.970958 8 1 0 -0.506179 1.344358 -1.792239 9 6 0 -0.758489 -0.694721 -0.970748 10 1 0 -0.506338 -1.344731 -1.791985 11 1 0 1.088380 -2.444696 -0.012076 12 1 0 1.088722 2.444690 -0.012611 13 6 0 0.792567 -0.778904 1.416795 14 1 0 -0.180714 -1.183262 1.715831 15 1 0 1.508073 -1.141658 2.167809 16 6 0 0.792612 0.779254 1.416623 17 1 0 -0.180692 1.183740 1.715425 18 1 0 1.508016 1.142130 2.167678 19 8 0 -1.815884 -1.147985 -0.185424 20 8 0 -1.815844 1.148002 -0.185719 21 6 0 -2.404455 0.000089 0.418536 22 1 0 -3.487769 0.000094 0.239546 23 1 0 -2.200890 0.000236 1.498172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126951 0.9486294 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986584575127 1.329843655512 -1.373604831129 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 3.986584575127 1.329843655512 -1.373604831129 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 3.986584575127 1.329843655512 -1.373604831129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986584575127 1.329843655512 -1.373604831129 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256566643651 2.578592144172 0.147487591309 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 2.256566643651 2.578592144172 0.147487591309 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 2.256566643651 2.578592144172 0.147487591309 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256566643651 2.578592144172 0.147487591309 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256059740264 -2.578567463490 0.147934982935 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 2.256059740264 -2.578567463490 0.147934982935 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 2.256059740264 -2.578567463490 0.147934982935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256059740264 -2.578567463490 0.147934982935 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986421335389 -1.330429628564 -1.373331574869 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 3.986421335389 -1.330429628564 -1.373331574869 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 3.986421335389 -1.330429628564 -1.373331574869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986421335389 -1.330429628564 -1.373331574869 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006354144295 2.351047135508 -2.838790764840 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 5.006354144295 2.351047135508 -2.838790764840 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006060545388 -2.352069320426 -2.838299092123 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 5.006060545388 -2.352069320426 -2.838299092123 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433422331226 1.312407699640 -1.834844608394 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 -1.433422331226 1.312407699640 -1.834844608394 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 -1.433422331226 1.312407699640 -1.834844608394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433422331226 1.312407699640 -1.834844608394 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956540517676 2.540467767279 -3.386839934503 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 -0.956540517676 2.540467767279 -3.386839934503 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433335994728 -1.312832811428 -1.834448393478 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 C9 Shell 28 SP 3 bf 83 - 86 -1.433335994728 -1.312832811428 -1.834448393478 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 C9 Shell 29 SP 1 bf 87 - 90 -1.433335994728 -1.312832811428 -1.834448393478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433335994728 -1.312832811428 -1.834448393478 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956840464059 -2.541172857579 -3.386360107150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956840464059 -2.541172857579 -3.386360107150 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.056739474116 -4.619806044479 -0.022820049656 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 2.056739474116 -4.619806044479 -0.022820049656 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057386573044 4.619795095916 -0.023830757144 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 2.057386573044 4.619795095916 -0.023830757144 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497734462763 -1.471915841840 2.677355204905 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 C13 Shell 38 SP 3 bf 104 - 107 1.497734462763 -1.471915841840 2.677355204905 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 C13 Shell 39 SP 1 bf 108 - 111 1.497734462763 -1.471915841840 2.677355204905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497734462763 -1.471915841840 2.677355204905 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.341499263274 -2.236040643007 3.242451524629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.341499263274 -2.236040643007 3.242451524629 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.849844916870 -2.157421166030 4.096564796541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.849844916870 -2.157421166030 4.096564796541 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497818992439 1.472576904536 2.677028931420 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 C16 Shell 46 SP 3 bf 123 - 126 1.497818992439 1.472576904536 2.677028931420 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 C16 Shell 47 SP 1 bf 127 - 130 1.497818992439 1.472576904536 2.677028931420 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497818992439 1.472576904536 2.677028931420 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.341457817400 2.236943789496 3.241682822054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.341457817400 2.236943789496 3.241682822054 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849737105851 2.158313851477 4.096317190105 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 2.849737105851 2.158313851477 4.096317190105 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431523377356 -2.169376332336 -0.350399850173 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 -3.431523377356 -2.169376332336 -0.350399850173 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 -3.431523377356 -2.169376332336 -0.350399850173 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431523377356 -2.169376332336 -0.350399850173 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431447750799 2.169408627646 -0.350957198611 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 -3.431447750799 2.169408627646 -0.350957198611 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 -3.431447750799 2.169408627646 -0.350957198611 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431447750799 2.169408627646 -0.350957198611 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543762232454 0.000168867515 0.790917843544 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 -4.543762232454 0.000168867515 0.790917843544 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 -4.543762232454 0.000168867515 0.790917843544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543762232454 0.000168867515 0.790917843544 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.590928257291 0.000177263585 0.452675759231 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 -6.590928257291 0.000177263585 0.452675759231 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.159078561978 0.000445609468 2.831134125667 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 -4.159078561978 0.000445609468 2.831134125667 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 650.5228963265 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\exo_bb_ts_631gd.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) = -500.488668969 A.U. after 2 cycles NFock= 2 Conv=0.79D-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= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 2 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00115 0.00022 0.00019 0.00040 0.00110 7 3PX 0.00045 -0.00010 -0.00024 0.00002 -0.00054 8 3PY 0.00013 -0.00023 -0.00025 0.00017 -0.00035 9 3PZ -0.00026 0.00011 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00001 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00113 -0.00023 -0.00079 0.00149 -0.00369 22 3PX 0.00007 0.00011 0.00019 -0.00090 0.00076 23 3PY -0.00046 0.00016 0.00067 -0.00037 0.00137 24 3PZ -0.00013 -0.00020 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 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0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 161 162 163 164 165 161 3S 0.75619 162 3PX 0.00000 0.26575 163 3PY 0.00000 0.00000 0.26980 164 3PZ 0.00000 0.00000 0.00000 0.30853 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02931 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01404 0.00123 -0.00008 174 2PY 0.00788 0.00864 0.01969 0.01196 -0.00038 175 2PZ 0.00307 0.00160 0.01544 -0.00395 -0.00003 176 3S -0.06226 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00669 0.00233 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00837 -0.00005 180 4XX -0.00146 -0.00113 0.00041 0.00138 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00164 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00219 -0.02178 -0.00267 0.00433 0.00072 188 23 H 1S -0.00186 0.00063 -0.00064 -0.00614 -0.00001 189 2S -0.00584 0.00420 -0.00312 -0.03001 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34292 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29266 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42493 176 3S -0.02762 0.21130 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 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 -0.00189 0.03334 0.09738 0.00000 0.00388 187 2S -0.00112 0.01681 0.05687 0.00000 0.00316 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09575 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23350 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02607 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 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 0.03986 0.04871 0.00000 0.00027 0.00896 187 2S 0.02108 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 189 2S 0.03016 0.00183 0.00000 0.02579 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16575 188 23 H 1S -0.00073 -0.01186 0.22400 189 2S -0.01284 -0.04733 0.12136 0.19868 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64893 4 2PY 0.74796 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32199 8 3PY 0.20202 9 3PZ 0.30108 10 4XX -0.01177 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61234 19 2PY 0.72535 20 2PZ 0.68247 21 3S 0.59619 22 3PX 0.32771 23 3PY 0.24310 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72534 35 2PZ 0.68246 36 3S 0.59623 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25793 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74794 50 2PZ 0.68316 51 3S 0.50003 52 3PX 0.32197 53 3PY 0.20204 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75708 69 2PZ 0.65430 70 3S 0.49496 71 3PX 0.25387 72 3PY 0.17398 73 3PZ 0.26761 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00002 77 4XY 0.01112 78 4XZ 0.01090 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75709 86 2PZ 0.65429 87 3S 0.49500 88 3PX 0.25387 89 3PY 0.17400 90 3PZ 0.26760 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58932 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32149 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69614 127 3S 0.58933 128 3PX 0.33283 129 3PY 0.27011 130 3PZ 0.28726 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93692 144 2PY 0.96350 145 2PZ 1.01242 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55961 149 3PZ 0.56887 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00485 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93693 159 2PY 0.96354 160 2PZ 1.01238 161 3S 1.00628 162 3PX 0.52120 163 3PY 0.55963 164 3PZ 0.56883 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906224 0.553397 -0.043946 0.509960 0.367130 -0.051747 2 C 0.553397 4.999270 -0.022705 -0.043954 -0.052127 0.006076 3 C -0.043946 -0.022705 4.999312 0.553345 0.006076 -0.052127 4 C 0.509960 -0.043954 0.553345 4.906323 -0.051751 0.367133 5 H 0.367130 -0.052127 0.006076 -0.051751 0.624218 -0.007408 6 H -0.051747 0.006076 -0.052127 0.367133 -0.007408 0.624214 7 C -0.016886 0.109681 -0.006326 -0.022842 0.000631 -0.000074 8 H -0.004215 -0.018633 0.001041 0.002108 0.000298 0.000020 9 C -0.022834 -0.006323 0.109718 -0.016917 -0.000074 0.000631 10 H 0.002107 0.001042 -0.018648 -0.004216 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007993 12 H -0.042415 0.361916 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031230 -0.033027 0.374478 -0.023522 -0.000156 0.005698 14 H 0.001073 0.001389 -0.033808 0.003495 0.000017 -0.000199 15 H 0.001689 0.002383 -0.039439 -0.005868 -0.000001 -0.000050 16 C -0.023526 0.374488 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003493 -0.033808 0.001388 0.001073 -0.000199 0.000017 18 H -0.005865 -0.039441 0.002385 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010802 0.000581 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016886 -0.004215 -0.022834 0.002107 0.007379 -0.042415 2 C 0.109681 -0.018633 -0.006323 0.001042 0.000137 0.361916 3 C -0.006326 0.001041 0.109718 -0.018648 0.361915 0.000137 4 C -0.022842 0.002108 -0.016917 -0.004216 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923693 0.381023 0.490186 -0.042180 0.001100 -0.008904 8 H 0.381023 0.540711 -0.042182 -0.000192 -0.000034 -0.000379 9 C 0.490186 -0.042182 4.923730 0.381024 -0.008910 0.001099 10 H -0.042180 -0.000192 0.381024 0.540734 -0.000381 -0.000034 11 H 0.001100 -0.000034 -0.008910 -0.000381 0.613631 -0.000004 12 H -0.008904 -0.000379 0.001099 -0.000034 -0.000004 0.613630 13 C -0.014423 0.000286 -0.004130 0.000462 -0.051197 0.005215 14 H 0.000554 -0.000050 -0.010498 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004117 0.000461 -0.014416 0.000286 0.005215 -0.051198 17 H -0.010504 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039161 0.002500 0.230620 -0.036734 0.000524 -0.000011 20 O 0.230638 -0.036733 -0.039162 0.002500 -0.000011 0.000524 21 C -0.058169 0.005649 -0.058171 0.005648 -0.000038 -0.000038 22 H 0.003980 0.000082 0.003981 0.000082 0.000000 0.000000 23 H 0.004885 -0.000393 0.004884 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001689 -0.023526 0.003493 -0.005865 2 C -0.033027 0.001389 0.002383 0.374488 -0.033808 -0.039441 3 C 0.374478 -0.033808 -0.039439 -0.033026 0.001388 0.002385 4 C -0.023522 0.003495 -0.005868 -0.031229 0.001073 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014423 0.000554 0.000341 -0.004117 -0.010504 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004130 -0.010498 0.002065 -0.014416 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060552 0.352753 0.375826 0.333676 -0.027673 -0.034064 14 H 0.352753 0.605940 -0.042571 -0.027674 -0.012410 0.004405 15 H 0.375826 -0.042571 0.602104 -0.034062 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034062 5.060545 0.352749 0.375829 17 H -0.027673 -0.012410 0.004406 0.352749 0.605946 -0.042575 18 H -0.034064 0.004405 -0.012450 0.375829 -0.042575 0.602109 19 O -0.004491 0.013069 0.000029 0.000320 0.000123 -0.000028 20 O 0.000321 0.000123 -0.000028 -0.004493 0.013073 0.000029 21 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 23 H 0.000522 -0.001798 0.000088 0.000523 -0.001799 0.000088 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 2 C -0.000388 -0.010799 0.000261 -0.000074 0.000713 3 C -0.010802 -0.000389 0.000261 -0.000074 0.000713 4 C 0.000581 0.000474 -0.000126 0.000006 -0.000061 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039161 0.230638 -0.058169 0.003980 0.004885 8 H 0.002500 -0.036733 0.005649 0.000082 -0.000393 9 C 0.230620 -0.039162 -0.058171 0.003981 0.004884 10 H -0.036734 0.002500 0.005648 0.000082 -0.000394 11 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 12 H -0.000011 0.000524 -0.000038 0.000000 0.000009 13 C -0.004491 0.000321 -0.000444 0.000065 0.000522 14 H 0.013069 0.000123 -0.000290 0.000258 -0.001798 15 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 16 C 0.000320 -0.004493 -0.000445 0.000065 0.000523 17 H 0.000123 0.013073 -0.000290 0.000259 -0.001799 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190612 -0.042474 0.255642 -0.035479 -0.050904 20 O -0.042474 8.190581 0.255627 -0.035477 -0.050904 21 C 0.255642 0.255627 4.669087 0.366200 0.360629 22 H -0.035479 -0.035477 0.366200 0.618340 -0.072749 23 H -0.050904 -0.050904 0.360629 -0.072749 0.665398 Mulliken charges: 1 1 C -0.110660 2 C -0.149475 3 C -0.149480 4 C -0.110662 5 H 0.115827 6 H 0.115825 7 C 0.074809 8 H 0.168166 9 C 0.074785 10 H 0.168159 11 H 0.122808 12 H 0.122805 13 C -0.285496 14 H 0.146522 15 H 0.146377 16 C -0.285512 17 H 0.146526 18 H 0.146376 19 O -0.474008 20 O -0.473988 21 C 0.199161 22 H 0.150533 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 2 C -0.026671 3 C -0.026671 4 C 0.005163 7 C 0.242975 9 C 0.242944 13 C 0.007403 16 C 0.007389 19 O -0.474008 20 O -0.473988 21 C 0.490297 APT charges: 1 1 C -0.099112 2 C 0.123469 3 C 0.123572 4 C -0.099270 5 H 0.001908 6 H 0.001915 7 C 0.345827 8 H 0.008134 9 C 0.345730 10 H 0.008115 11 H -0.027095 12 H -0.027098 13 C 0.068952 14 H -0.021302 15 H -0.041900 16 C 0.068950 17 H -0.021300 18 H -0.041903 19 O -0.678434 20 O -0.678528 21 C 0.788442 22 H -0.078392 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097204 2 C 0.096371 3 C 0.096477 4 C -0.097355 7 C 0.353961 9 C 0.353845 13 C 0.005750 16 C 0.005748 19 O -0.678434 20 O -0.678528 21 C 0.639368 Electronic spatial extent (au): = 1462.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0004 XZ= -2.5914 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0004 XZ= -2.5914 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3441 YYY= -0.0013 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0020 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0007 YYZ= -4.6289 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3990 YYYY= -454.0306 ZZZZ= -400.8076 XXXY= -0.0048 XXXZ= -25.2345 YYYX= 0.0003 YYYZ= 0.0004 ZZZX= 1.4107 ZZZY= -0.0029 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0030 YYXZ= -2.4751 ZZXY= 0.0008 N-N= 6.505228963265D+02 E-N=-2.466014358623D+03 KE= 4.958562960814D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176840 29.026240 2 O -19.176827 29.026268 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186435 15.889923 7 O -10.186412 15.884594 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336067 23 O -0.511508 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142249 28 O -0.441061 1.574463 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719079 32 O -0.384144 1.292314 33 O -0.373263 1.574631 34 O -0.355250 2.367351 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469878 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279607 41 O -0.185601 1.798686 42 V -0.006977 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939875 45 V 0.112319 0.984338 46 V 0.119120 1.771718 47 V 0.122465 1.841694 48 V 0.123158 1.000076 49 V 0.135169 1.073538 50 V 0.144246 1.535749 51 V 0.145263 1.041252 52 V 0.163925 1.653022 53 V 0.171447 1.388946 54 V 0.177644 1.367550 55 V 0.192704 1.270969 56 V 0.197721 2.353043 57 V 0.203004 1.219677 58 V 0.228815 1.314934 59 V 0.236115 1.143407 60 V 0.242696 1.411928 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752513 65 V 0.370111 2.525419 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036065 71 V 0.523157 2.095902 72 V 0.546507 2.522747 73 V 0.547872 1.755653 74 V 0.548669 2.108020 75 V 0.568897 2.371418 76 V 0.579354 2.171805 77 V 0.607446 2.323653 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359065 81 V 0.663101 2.521634 82 V 0.678638 2.532030 83 V 0.712839 2.399729 84 V 0.722948 2.418593 85 V 0.740950 2.512552 86 V 0.751916 2.579597 87 V 0.775339 2.174002 88 V 0.795756 2.393436 89 V 0.798762 2.614822 90 V 0.810663 2.533617 91 V 0.828479 2.500891 92 V 0.841995 2.285392 93 V 0.854436 2.766165 94 V 0.864518 2.706303 95 V 0.880619 2.597230 96 V 0.884470 2.488881 97 V 0.885196 2.711240 98 V 0.887090 2.867997 99 V 0.898057 2.577371 100 V 0.913803 2.700587 101 V 0.937174 2.656079 102 V 0.940278 2.589282 103 V 0.951221 2.714831 104 V 1.007967 2.256235 105 V 1.014398 2.335475 106 V 1.022972 2.836240 107 V 1.027193 2.465803 108 V 1.092046 3.076253 109 V 1.099176 2.655330 110 V 1.114142 2.822330 111 V 1.149190 2.615961 112 V 1.151811 2.999929 113 V 1.189380 2.470830 114 V 1.204062 2.547921 115 V 1.251297 2.394834 116 V 1.264442 2.522738 117 V 1.367271 2.620179 118 V 1.370433 2.851946 119 V 1.398344 2.557563 120 V 1.427154 2.655773 121 V 1.432168 2.569783 122 V 1.438606 2.643354 123 V 1.475733 2.604470 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585306 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847906 130 V 1.723417 2.955707 131 V 1.758449 2.889988 132 V 1.770896 3.084120 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908433 3.243747 138 V 1.935589 3.247649 139 V 1.958243 3.420382 140 V 1.976492 3.549542 141 V 1.978281 3.713095 142 V 1.981006 3.536793 143 V 2.000547 3.502644 144 V 2.019345 3.666138 145 V 2.041529 3.521297 146 V 2.088855 3.490861 147 V 2.120258 3.689689 148 V 2.140782 3.517676 149 V 2.160262 3.640892 150 V 2.230031 3.505802 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600081 154 V 2.291936 3.680196 155 V 2.309525 3.817474 156 V 2.318515 3.601863 157 V 2.371179 3.779066 158 V 2.401492 3.844874 159 V 2.434363 3.875185 160 V 2.448045 3.771086 161 V 2.451423 3.854441 162 V 2.484060 3.927443 163 V 2.522272 3.909362 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304412 170 V 2.694418 4.369136 171 V 2.736161 4.291609 172 V 2.765834 4.302921 173 V 2.803848 4.577474 174 V 2.866822 4.485871 175 V 2.879870 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838646 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147677 182 V 4.252013 10.394783 183 V 4.268109 10.249961 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340457 187 V 4.489378 10.367801 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562960814D+02 Exact polarizability: 121.195 -0.002 96.577 -6.400 0.001 86.091 Approx polarizability: 204.024 -0.008 180.116 -8.212 -0.002 127.239 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 --- -528.9542 -6.1611 -0.0005 -0.0004 0.0010 2.3523 Low frequencies --- 12.7527 98.5147 123.2516 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5915387 5.1139844 9.0105771 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 -- -528.9542 98.5091 123.2473 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.11 -0.07 0.10 -0.02 0.05 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 23 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1223 172.9586 199.8782 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3119 278.3904 369.6467 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8304 539.4905 592.9268 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.07 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.23 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 20 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6484 707.4185 745.6974 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6178 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 10 1 0.20 0.00 0.15 -0.26 0.06 -0.19 -0.14 -0.22 0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 19 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 23 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.9354 811.9936 834.9584 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7150 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.02 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1825 855.6425 875.7956 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8136 948.4798 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6381 48.5507 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 0.22 -0.04 0.11 -0.24 -0.10 -0.19 6 1 0.22 0.24 -0.07 -0.22 -0.04 -0.11 -0.25 0.10 -0.20 7 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 8 1 -0.01 -0.11 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 0.01 -0.11 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 0.06 0.02 0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 -0.05 0.02 -0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 19 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 962.4823 1006.9282 1012.1108 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8719 19.5951 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.52 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 12 1 -0.14 -0.11 0.01 -0.23 -0.01 -0.03 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.07 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2487 1053.6154 1071.0833 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1597 5.9490 97.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 23 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2425 1111.4626 1158.0983 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 20 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 23 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5132 1184.7509 1206.1418 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1308 0.0405 208.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.37 0.15 0.17 -0.37 -0.15 -0.10 0.23 0.09 6 1 -0.18 -0.39 0.16 -0.16 -0.35 0.14 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.01 0.01 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 11 1 0.19 0.02 -0.38 0.29 0.05 -0.45 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.35 -0.30 0.05 0.47 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.29 0.19 -0.01 0.05 0.03 0.02 -0.01 -0.02 15 1 0.02 -0.02 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.07 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.04 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 23 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 37 38 39 A A A Frequencies -- 1207.9853 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1269 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2533 1318.6898 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 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 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8151 1464.4750 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0214 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.7939 1521.1312 1540.2699 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0688 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 23 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 49 50 51 A A A Frequencies -- 1559.5600 1583.0279 1601.6590 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0915 7.1358 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3650 3020.9959 3036.2980 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8175 72.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 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 -0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 55 56 57 A A A Frequencies -- 3061.2320 3069.1599 3087.4341 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3355 7.6702 35.9456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 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 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 23 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 58 59 60 A A A Frequencies -- 3153.4977 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5664 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3185.8105 3290.8778 3307.6185 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.17 0.43 0.52 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -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 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864231782.116961902.47244 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00003 Z 0.01598 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69732 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431384D-73 -73.365136 -168.929469 Total V=0 0.691052D+16 15.839511 36.471821 Vib (Bot) 0.913326D-87 -87.039374 -200.415565 Vib (Bot) 1 0.208393D+01 0.318884 0.734258 Vib (Bot) 2 0.165685D+01 0.219282 0.504916 Vib (Bot) 3 0.150677D+01 0.178048 0.409971 Vib (Bot) 4 0.116404D+01 0.065966 0.151893 Vib (Bot) 5 0.997631D+00 -0.001030 -0.002372 Vib (Bot) 6 0.800995D+00 -0.096370 -0.221900 Vib (Bot) 7 0.691205D+00 -0.160393 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146310D+03 2.165273 4.985725 Vib (V=0) 1 0.264308D+01 0.422110 0.971944 Vib (V=0) 2 0.223065D+01 0.348431 0.802292 Vib (V=0) 3 0.208757D+01 0.319640 0.735999 Vib (V=0) 4 0.176688D+01 0.247206 0.569214 Vib (V=0) 5 0.161592D+01 0.208419 0.479902 Vib (V=0) 6 0.144424D+01 0.159640 0.367585 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005860 -0.000012153 -0.000004674 2 6 -0.000017424 -0.000007740 -0.000003487 3 6 -0.000007459 0.000010309 -0.000000814 4 6 -0.000002254 0.000010958 -0.000002782 5 1 0.000000070 -0.000001013 -0.000000769 6 1 -0.000000272 0.000000720 -0.000001154 7 6 0.000010146 0.000030963 0.000017242 8 1 -0.000004492 0.000001925 -0.000003232 9 6 -0.000004432 -0.000029809 0.000012324 10 1 -0.000000922 -0.000001973 -0.000000150 11 1 0.000001189 -0.000000113 -0.000004716 12 1 0.000003949 0.000000591 -0.000003027 13 6 0.000006738 -0.000006243 0.000010356 14 1 -0.000009927 -0.000005331 -0.000008664 15 1 -0.000003359 0.000001217 0.000001346 16 6 0.000006975 0.000005554 0.000013509 17 1 -0.000008463 0.000005096 -0.000009565 18 1 -0.000003543 -0.000001425 0.000001013 19 8 -0.000012738 0.000051536 0.000017671 20 8 -0.000015762 -0.000052088 0.000016566 21 6 0.000044825 -0.000000440 -0.000039529 22 1 0.000001110 -0.000000546 -0.000003351 23 1 0.000010185 0.000000006 -0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052088 RMS 0.000014412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044141 RMS 0.000006088 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56546 0.56530 0.16958 -0.16957 -0.14497 D63 D54 D56 R13 D33 1 0.14494 0.11838 -0.11837 -0.11437 0.11053 Angle between quadratic step and forces= 82.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026610 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 0.00001 0.00000 -0.00002 -0.00002 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37594 -0.00001 0.00000 -0.00004 -0.00004 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86314 0.00000 0.00000 0.00003 0.00003 2.86316 R7 2.62035 0.00000 0.00000 -0.00006 -0.00006 2.62029 R8 4.37534 -0.00001 0.00000 0.00055 0.00055 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63220 -0.00001 0.00000 0.00000 0.00000 2.63220 R15 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R16 2.63227 -0.00002 0.00000 -0.00006 -0.00006 2.63220 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44353 -0.00001 0.00000 -0.00238 -0.00238 4.44116 R21 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44350 0.00000 0.00000 -0.00234 -0.00234 4.44116 R24 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R25 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 A1 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72731 0.00000 0.00000 0.00003 0.00003 1.72733 A5 2.08087 0.00000 0.00000 -0.00006 -0.00006 2.08081 A6 2.09871 0.00000 0.00000 0.00006 0.00006 2.09878 A7 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A8 1.63583 0.00000 0.00000 -0.00005 -0.00005 1.63578 A9 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A10 1.72743 0.00000 0.00000 -0.00009 -0.00009 1.72734 A11 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A12 2.09865 0.00000 0.00000 0.00013 0.00013 2.09878 A13 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A14 1.63596 0.00000 0.00000 -0.00018 -0.00018 1.63579 A15 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A16 2.06738 0.00000 0.00000 0.00003 0.00003 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A19 1.54407 0.00000 0.00000 0.00007 0.00007 1.54413 A20 1.86424 0.00000 0.00000 0.00005 0.00005 1.86429 A21 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A22 2.21850 0.00000 0.00000 0.00003 0.00003 2.21853 A23 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A24 1.90236 -0.00001 0.00000 -0.00008 -0.00008 1.90228 A25 1.86438 0.00000 0.00000 -0.00008 -0.00008 1.86430 A26 1.54427 0.00000 0.00000 -0.00013 -0.00013 1.54414 A27 1.86557 0.00001 0.00000 0.00000 0.00000 1.86557 A28 2.21840 0.00000 0.00000 0.00013 0.00013 2.21853 A29 1.90230 -0.00001 0.00000 -0.00002 -0.00002 1.90228 A30 1.99449 0.00000 0.00000 0.00003 0.00003 1.99452 A31 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87939 0.00000 0.00000 0.00007 0.00007 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15582 -0.00001 0.00000 -0.00014 -0.00014 2.15568 A38 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87942 0.00000 0.00000 0.00005 0.00005 1.87947 A41 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A44 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A45 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A50 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 A55 1.82353 0.00000 0.00000 0.00046 0.00046 1.82398 D1 -1.13878 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D2 -2.99626 0.00000 0.00000 -0.00003 -0.00003 -2.99629 D3 0.60100 0.00000 0.00000 -0.00007 -0.00007 0.60092 D4 1.76004 0.00000 0.00000 -0.00011 -0.00011 1.75993 D5 -0.09744 0.00000 0.00000 -0.00009 -0.00009 -0.09753 D6 -2.78337 0.00000 0.00000 -0.00013 -0.00013 -2.78350 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D9 -2.90000 0.00000 0.00000 -0.00002 -0.00002 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25617 0.00000 0.00000 -0.00004 -0.00004 -1.25622 D12 0.98649 0.00000 0.00000 0.00002 0.00002 0.98652 D13 3.02083 -0.00001 0.00000 -0.00003 -0.00003 3.02080 D14 0.87112 0.00000 0.00000 -0.00010 -0.00010 0.87102 D15 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D16 -1.13506 -0.00001 0.00000 -0.00009 -0.00009 -1.13514 D17 2.90781 0.00000 0.00000 -0.00010 -0.00010 2.90771 D18 -1.13271 0.00000 0.00000 -0.00004 -0.00004 -1.13274 D19 0.90163 -0.00001 0.00000 -0.00009 -0.00009 0.90154 D20 -0.56924 0.00000 0.00000 0.00003 0.00003 -0.56920 D21 -2.75011 0.00000 0.00000 0.00008 0.00008 -2.75003 D22 1.53591 0.00000 0.00000 0.00007 0.00007 1.53598 D23 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D24 -0.95873 0.00000 0.00000 0.00010 0.00010 -0.95864 D25 -2.95590 0.00000 0.00000 0.00009 0.00009 -2.95581 D26 3.01200 0.00000 0.00000 0.00001 0.00001 3.01200 D27 0.83112 0.00000 0.00000 0.00005 0.00005 0.83118 D28 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D29 1.13881 0.00000 0.00000 0.00003 0.00003 1.13883 D30 -1.75993 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99637 0.00000 0.00000 -0.00007 -0.00007 2.99630 D32 0.09763 0.00000 0.00000 -0.00009 -0.00009 0.09754 D33 -0.60119 0.00000 0.00000 0.00026 0.00026 -0.60093 D34 2.78326 0.00000 0.00000 0.00024 0.00024 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25614 0.00000 0.00000 0.00008 0.00008 1.25621 D37 -3.02087 0.00001 0.00000 0.00006 0.00006 -3.02080 D38 -3.11383 0.00000 0.00000 0.00007 0.00007 -3.11376 D39 -0.87117 0.00000 0.00000 0.00015 0.00015 -0.87103 D40 1.13501 0.00001 0.00000 0.00013 0.00013 1.13514 D41 1.13266 0.00000 0.00000 0.00008 0.00008 1.13274 D42 -2.90787 0.00000 0.00000 0.00015 0.00015 -2.90771 D43 -0.90168 0.00001 0.00000 0.00014 0.00014 -0.90154 D44 2.75038 0.00000 0.00000 -0.00034 -0.00034 2.75004 D45 -1.53563 0.00000 0.00000 -0.00034 -0.00034 -1.53597 D46 0.56950 0.00000 0.00000 -0.00029 -0.00029 0.56921 D47 0.95879 0.00000 0.00000 -0.00015 -0.00015 0.95864 D48 2.95596 0.00000 0.00000 -0.00015 -0.00015 2.95582 D49 -1.22209 0.00000 0.00000 -0.00010 -0.00010 -1.22219 D50 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83118 D51 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16600 D52 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.76597 0.00000 0.00000 0.00018 0.00018 -1.76579 D55 2.00982 0.00001 0.00000 -0.00006 -0.00006 2.00976 D56 1.76565 0.00000 0.00000 0.00014 0.00014 1.76578 D57 -0.00033 0.00000 0.00000 0.00032 0.00032 0.00000 D58 -2.50773 0.00000 0.00000 0.00008 0.00008 -2.50765 D59 -2.00973 -0.00001 0.00000 -0.00003 -0.00003 -2.00976 D60 2.50749 0.00000 0.00000 0.00016 0.00016 2.50764 D61 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D62 -1.91047 0.00000 0.00000 0.00047 0.00047 -1.91000 D63 2.69541 -0.00001 0.00000 0.00039 0.00039 2.69580 D64 0.09843 0.00000 0.00000 0.00050 0.00050 0.09893 D65 1.91048 0.00000 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11,0.00000055,0.00000335,-0.00001019,0.,0.00000411|||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 12 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 17:32:42 2017.