Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10724. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Exo\TS_B3LYP_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36112 -0.00038 0.35933 C -0.62829 -0.70018 -0.99661 C -0.62826 0.70067 -0.99606 H -2.21766 -0.00089 1.44748 H -0.36772 -1.4162 -1.75265 H -0.36854 1.41696 -1.75221 H -3.40321 -0.00034 0.01283 O -1.69743 1.16489 -0.19832 O -1.69724 -1.16515 -0.19925 C 2.02355 -0.703 -0.7025 C 2.02323 0.70334 -0.70257 C 1.09363 1.35478 0.10086 C 0.70306 0.77045 1.43444 C 0.70331 -0.77052 1.43447 C 1.09448 -1.35482 0.1011 H 2.61824 -1.24797 -1.42868 H 2.61776 1.24855 -1.42869 H 0.93411 2.42863 0.00803 H 1.42196 1.14231 2.19423 H 1.42216 -1.1421 2.19447 H 0.93498 -2.42862 0.00806 H -0.28797 -1.16055 1.74142 H -0.28827 1.16021 1.74156 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4523 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1451 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0735 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1438 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.2704 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.2709 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3907 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5075 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5074 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1101 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9028 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7421 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7345 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2073 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2053 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6721 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8615 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2097 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.7557 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2091 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.8161 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.62 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.837 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2001 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.7787 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2029 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8508 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.6335 calculate D2E/DX2 analytically ! ! A19 A(1,4,22) 103.8677 calculate D2E/DX2 analytically ! ! A20 A(1,4,23) 103.8394 calculate D2E/DX2 analytically ! ! A21 A(22,4,23) 61.4642 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.402 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4015 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9439 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1456 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.155 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9401 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1491 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1551 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 95.6449 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 97.2545 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 98.0207 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1782 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6841 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8006 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8055 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.9299 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.9064 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.5632 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 110.593 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7657 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8077 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.5621 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 110.5901 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.9263 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.9122 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7649 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 95.6131 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 97.2355 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 98.0191 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1876 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6911 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.806 calculate D2E/DX2 analytically ! ! A54 A(4,22,14) 122.9858 calculate D2E/DX2 analytically ! ! A55 A(4,23,13) 122.9629 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,22) 148.2549 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,23) -148.2287 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,22) -89.6329 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,23) -26.1165 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,22) 26.1513 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,23) 89.6677 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8069 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.5216 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.3009 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8153 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.5196 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.2976 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0769 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7459 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -103.4683 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.6746 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0056 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 110.7802 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 103.5621 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -110.7689 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) 0.0169 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.081 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.3635 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 112.0576 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) -58.2783 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) 63.174 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) 179.5959 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) 75.2734 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) -163.2743 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -46.8524 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -173.4752 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -52.0229 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 64.399 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0899 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.3016 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -112.0774 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) 58.2488 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) -63.2042 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) -179.625 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) -75.2963 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) 163.2507 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 46.8298 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 173.4502 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 51.9972 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -64.4236 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,14) 69.2676 calculate D2E/DX2 analytically ! ! D47 D(23,4,22,14) -29.1398 calculate D2E/DX2 analytically ! ! D48 D(1,4,23,13) -69.3149 calculate D2E/DX2 analytically ! ! D49 D(22,4,23,13) 29.1396 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0105 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -170.169 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 170.1492 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0093 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) 66.4533 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -35.2932 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 169.2413 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) -103.6021 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 154.6514 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -0.8142 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) -66.4691 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 35.3173 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -169.2773 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) 103.5854 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -154.6282 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 0.7772 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) 67.23 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) -171.5828 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,23) -56.692 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -33.6484 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 87.5387 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.5704 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 169.5733 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -69.2396 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 45.6512 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0181 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 120.2686 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.5316 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -120.2362 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0143 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.2141 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.5608 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.1887 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0111 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,4) 98.6387 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,4) -26.5615 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,4) -145.101 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) -67.2153 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 33.6161 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -169.5485 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) 171.5999 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -87.5687 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 69.2667 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,2) 56.7089 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5403 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -45.6243 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,4) 26.557 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,4) -98.6482 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,4) 145.0933 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 -2.361117 -0.000380 0.359333 2 6 0 -0.628294 -0.700176 -0.996607 3 6 0 -0.628256 0.700665 -0.996058 4 1 0 -2.217655 -0.000885 1.447479 5 1 0 -0.367720 -1.416200 -1.752645 6 1 0 -0.368544 1.416963 -1.752213 7 1 0 -3.403205 -0.000339 0.012834 8 8 0 -1.697425 1.164891 -0.198320 9 8 0 -1.697244 -1.165149 -0.199253 10 6 0 2.023549 -0.703001 -0.702496 11 6 0 2.023230 0.703343 -0.702572 12 6 0 1.093625 1.354784 0.100855 13 6 0 0.703058 0.770450 1.434437 14 6 0 0.703313 -0.770523 1.434468 15 6 0 1.094476 -1.354819 0.101095 16 1 0 2.618238 -1.247970 -1.428684 17 1 0 2.617759 1.248552 -1.428686 18 1 0 0.934105 2.428633 0.008030 19 1 0 1.421959 1.142306 2.194233 20 1 0 1.422160 -1.142096 2.194471 21 1 0 0.934975 -2.428619 0.008063 22 1 0 -0.287965 -1.160550 1.741422 23 1 0 -0.288265 1.160212 1.741559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308888 0.000000 3 C 2.308973 1.400841 0.000000 4 H 1.097562 2.998105 2.998205 0.000000 5 H 3.230887 1.073398 2.263056 3.958051 0.000000 6 H 3.230764 2.262894 1.073454 3.958224 2.833163 7 H 1.098184 3.034613 3.034734 1.861111 3.786258 8 O 1.452350 2.293203 1.412450 2.082865 3.293338 9 O 1.452389 1.412313 2.293228 2.082802 2.060021 10 C 4.565792 2.668104 3.014718 4.806576 2.707330 11 C 4.565673 3.014449 2.667680 4.806637 3.363296 12 C 3.720016 2.896945 2.143820 3.823063 3.639965 13 C 3.337543 3.137708 2.772106 3.020876 4.010673 14 C 3.337629 2.772770 3.137663 3.020690 3.423697 15 C 3.720526 2.145098 2.897683 3.823101 2.361808 16 H 5.435758 3.320653 3.811045 5.763106 3.008188 17 H 5.435628 3.810655 3.320235 5.763215 4.014840 18 H 4.108772 3.638658 2.536738 4.231804 4.424643 19 H 4.357092 4.216603 3.817903 3.887328 5.032569 20 H 4.357113 3.818721 4.216568 3.886980 4.342641 21 H 4.109009 2.537851 3.639281 4.231417 2.412903 22 H 2.748477 2.797243 3.327719 2.270447 3.504315 23 H 2.748497 3.327795 2.796663 2.270941 4.342082 6 7 8 9 10 6 H 0.000000 7 H 3.785935 0.000000 8 O 2.060109 2.076543 0.000000 9 O 3.293088 2.076552 2.330040 0.000000 10 C 3.364262 5.518613 4.193908 3.783006 0.000000 11 C 2.707690 5.518439 3.782931 4.193628 1.406344 12 C 2.361285 4.697402 2.813454 3.772145 2.396792 13 C 3.423602 4.413215 2.929812 3.489547 2.912256 14 C 4.011098 4.413357 3.489322 2.930435 2.512807 15 C 3.641147 4.698036 3.772704 2.814229 1.390612 16 H 4.015894 6.316038 5.095159 4.487956 1.085355 17 H 3.008494 6.315831 4.487941 5.094773 2.165409 18 H 2.412224 4.971135 2.926529 4.458950 3.390998 19 H 4.342324 5.417227 3.931333 4.558788 3.486848 20 H 5.033063 5.417315 4.558448 3.932064 2.991135 21 H 4.425634 4.971556 4.459309 2.927100 2.160473 22 H 4.342298 3.746842 3.340187 2.398397 3.394876 23 H 3.504113 3.746761 2.397683 3.340550 3.845706 11 12 13 14 15 11 C 0.000000 12 C 1.390696 0.000000 13 C 2.512800 1.507458 0.000000 14 C 2.912285 2.539251 1.540973 0.000000 15 C 2.396768 2.709603 2.539247 1.507413 0.000000 16 H 2.165386 3.382050 3.992417 3.477432 2.161826 17 H 1.085338 2.161889 3.477375 3.992420 3.382035 18 H 2.160503 1.089594 2.199452 3.510355 3.787993 19 H 2.990935 2.129597 1.110129 2.180048 3.274768 20 H 3.487089 3.274992 2.180044 1.110141 2.129519 21 H 3.390942 3.787865 3.510323 2.199450 1.089560 22 H 3.845624 3.305625 2.192060 1.108591 2.153963 23 H 3.394925 2.153924 1.108585 2.192092 3.305825 16 17 18 19 20 16 H 0.000000 17 H 2.496522 0.000000 18 H 4.291604 2.508273 0.000000 19 H 4.502225 3.816644 2.583045 0.000000 20 H 3.816944 4.502435 4.215309 2.284402 0.000000 21 H 2.508296 4.291573 4.857252 4.215210 2.583190 22 H 4.301538 4.929157 4.168973 2.903795 1.769215 23 H 4.929254 4.301538 2.471478 1.769209 2.903671 21 22 23 21 H 0.000000 22 H 2.471460 0.000000 23 H 4.169057 2.320762 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 -2.361117 -0.000380 0.359333 2 6 0 -0.628294 -0.700176 -0.996607 3 6 0 -0.628256 0.700665 -0.996058 4 1 0 -2.217655 -0.000885 1.447479 5 1 0 -0.367720 -1.416200 -1.752645 6 1 0 -0.368544 1.416963 -1.752213 7 1 0 -3.403205 -0.000339 0.012834 8 8 0 -1.697425 1.164891 -0.198320 9 8 0 -1.697244 -1.165149 -0.199253 10 6 0 2.023549 -0.703001 -0.702496 11 6 0 2.023230 0.703343 -0.702572 12 6 0 1.093625 1.354784 0.100855 13 6 0 0.703058 0.770450 1.434437 14 6 0 0.703313 -0.770523 1.434468 15 6 0 1.094476 -1.354819 0.101095 16 1 0 2.618238 -1.247970 -1.428684 17 1 0 2.617759 1.248552 -1.428686 18 1 0 0.934105 2.428633 0.008030 19 1 0 1.421959 1.142306 2.194233 20 1 0 1.422160 -1.142096 2.194471 21 1 0 0.934975 -2.428619 0.008063 22 1 0 -0.287965 -1.160550 1.741422 23 1 0 -0.288265 1.160212 1.741559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999763 1.0978454 1.0232435 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.461864359430 -0.000718102999 0.679040753099 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 -4.461864359430 -0.000718102999 0.679040753099 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 -4.461864359430 -0.000718102999 0.679040753099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.461864359430 -0.000718102999 0.679040753099 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187303457400 -1.323140903613 -1.883314499526 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 -1.187303457400 -1.323140903613 -1.883314499526 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 -1.187303457400 -1.323140903613 -1.883314499526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187303457400 -1.323140903613 -1.883314499526 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.187231638328 1.324064942104 -1.882277039879 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 -1.187231638328 1.324064942104 -1.882277039879 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 -1.187231638328 1.324064942104 -1.882277039879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.187231638328 1.324064942104 -1.882277039879 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.190760468958 -0.001672415667 2.735338685694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.190760468958 -0.001672415667 2.735338685694 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.694889964895 -2.676230169950 -3.312019265580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.694889964895 -2.676230169950 -3.312019265580 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.696447080058 2.677671989880 -3.311202903891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.696447080058 2.677671989880 -3.311202903891 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.431125285797 -0.000640617177 0.024252537780 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.431125285797 -0.000640617177 0.024252537780 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.207668234958 2.201324953104 -0.374770694083 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 O8 Shell 22 SP 3 bf 55 - 58 -3.207668234958 2.201324953104 -0.374770694083 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 O8 Shell 23 SP 1 bf 59 - 62 -3.207668234958 2.201324953104 -0.374770694083 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.207668234958 2.201324953104 -0.374770694083 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207326210295 -2.201812525567 -0.376533808565 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 O9 Shell 26 SP 3 bf 70 - 73 -3.207326210295 -2.201812525567 -0.376533808565 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 O9 Shell 27 SP 1 bf 74 - 77 -3.207326210295 -2.201812525567 -0.376533808565 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207326210295 -2.201812525567 -0.376533808565 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.823953559990 -1.328479397883 -1.327525256857 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.823953559990 -1.328479397883 -1.327525256857 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.823953559990 -1.328479397883 -1.327525256857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.823953559990 -1.328479397883 -1.327525256857 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.823350746870 1.329125610746 -1.327668876043 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 C11 Shell 34 SP 3 bf 100 - 103 3.823350746870 1.329125610746 -1.327668876043 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 C11 Shell 35 SP 1 bf 104 - 107 3.823350746870 1.329125610746 -1.327668876043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.823350746870 1.329125610746 -1.327668876043 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.066651889517 2.560170698770 0.190588121723 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 C12 Shell 38 SP 3 bf 115 - 118 2.066651889517 2.560170698770 0.190588121723 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 C12 Shell 39 SP 1 bf 119 - 122 2.066651889517 2.560170698770 0.190588121723 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.066651889517 2.560170698770 0.190588121723 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.328587219020 1.455939471279 2.710692877469 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 42 SP 3 bf 130 - 133 1.328587219020 1.455939471279 2.710692877469 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 43 SP 1 bf 134 - 137 1.328587219020 1.455939471279 2.710692877469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.328587219020 1.455939471279 2.710692877469 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.329069088757 -1.456077476894 2.710751458979 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 C14 Shell 46 SP 3 bf 145 - 148 1.329069088757 -1.456077476894 2.710751458979 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 C14 Shell 47 SP 1 bf 149 - 152 1.329069088757 -1.456077476894 2.710751458979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.329069088757 -1.456077476894 2.710751458979 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.068260028121 -2.560236900081 0.191041655995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 2.068260028121 -2.560236900081 0.191041655995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 2.068260028121 -2.560236900081 0.191041655995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.068260028121 -2.560236900081 0.191041655995 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 4.947752900542 -2.358321562819 -2.699821697845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 4.947752900542 -2.358321562819 -2.699821697845 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 4.946847738618 2.359421301908 -2.699825477297 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 4.946847738618 2.359421301908 -2.699825477297 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.765202784065 4.589451217922 0.015174293438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.765202784065 4.589451217922 0.015174293438 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.687113228194 2.158645467285 4.146499234331 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.687113228194 2.158645467285 4.146499234331 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 2.687493047689 -2.158248690133 4.146948989151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 2.687493047689 -2.158248690133 4.146948989151 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.766846812934 -4.589424820495 0.015236654400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.766846812934 -4.589424820495 0.015236654400 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544174855437 -2.193121684617 3.290810454373 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 -0.544174855437 -2.193121684617 3.290810454373 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.544741757573 2.192482914993 3.291069346853 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 -0.544741757573 2.192482914993 3.291069346853 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 660.4956118908 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) = -500.481857344 A.U. after 15 cycles NFock= 15 Conv=0.46D-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= 1.56D-01 2.25D-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= 3.25D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 383 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 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18052 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43498 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31367 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01776 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12097 0.12596 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22881 0.23536 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32790 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47589 0.49326 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72265 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81617 0.83403 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89603 0.91403 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01478 1.02672 Alpha virt. eigenvalues -- 1.03803 1.09771 1.09867 1.12961 1.18737 Alpha virt. eigenvalues -- 1.18870 1.22331 1.23681 1.28178 1.29238 Alpha virt. eigenvalues -- 1.37839 1.37971 1.42824 1.44452 1.45095 Alpha virt. eigenvalues -- 1.48258 1.50279 1.51876 1.53106 1.62213 Alpha virt. eigenvalues -- 1.64716 1.66553 1.71394 1.73665 1.77193 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85594 1.86272 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93145 1.96922 1.98781 1.99394 Alpha virt. eigenvalues -- 2.00544 2.02754 2.03240 2.05746 2.10418 Alpha virt. eigenvalues -- 2.12868 2.15877 2.16378 2.21809 2.24016 Alpha virt. eigenvalues -- 2.25827 2.27022 2.30432 2.31429 2.32078 Alpha virt. eigenvalues -- 2.38538 2.40980 2.41149 2.44511 2.45771 Alpha virt. eigenvalues -- 2.48410 2.52541 2.54766 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67330 2.69129 2.69858 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83402 2.84922 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11852 3.14234 4.01455 4.14535 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37385 4.41239 4.46804 Alpha virt. eigenvalues -- 4.51208 4.67787 4.94107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00020 0.04855 -0.00060 0.00000 3 2PX 0.00011 0.00013 0.00076 0.00005 0.00000 4 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 5 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 6 3S -0.00184 -0.00208 -0.01409 0.00255 0.00002 7 3PX -0.00033 -0.00037 -0.00091 0.00117 0.00001 8 3PY 0.00078 -0.00069 0.00000 0.00000 0.00010 9 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00029 0.00033 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00004 0.00000 13 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 14 4XZ -0.00008 -0.00009 0.00003 -0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.69760 0.70691 17 2S 0.00025 0.00009 -0.00042 0.03447 0.03614 18 2PX -0.00026 0.00003 -0.00001 -0.00033 -0.00027 19 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00017 20 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 21 3S -0.00216 0.00003 0.00098 -0.00780 -0.02206 22 3PX 0.00100 -0.00032 -0.00065 -0.00011 0.00052 23 3PY 0.00071 0.00005 0.00051 0.00070 -0.00572 24 3PZ -0.00085 0.00031 0.00076 -0.00110 -0.00435 25 4XX 0.00014 -0.00002 0.00006 -0.00632 -0.00611 26 4YY 0.00010 -0.00009 -0.00004 -0.00635 -0.00576 27 4ZZ 0.00007 -0.00002 -0.00005 -0.00627 -0.00600 28 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 29 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 30 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 31 3 C 1S 0.00000 0.00001 -0.00014 0.70653 -0.69798 32 2S 0.00006 0.00026 -0.00042 0.03493 -0.03570 33 2PX 0.00006 -0.00025 -0.00001 -0.00033 0.00027 34 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 35 2PZ -0.00003 0.00019 0.00001 0.00059 -0.00071 36 3S 0.00029 -0.00214 0.00097 -0.00810 0.02197 37 3PX -0.00044 0.00096 -0.00065 -0.00011 -0.00052 38 3PY 0.00004 -0.00071 -0.00051 -0.00062 -0.00572 39 3PZ 0.00041 -0.00081 0.00075 -0.00115 0.00433 40 4XX -0.00004 0.00014 0.00006 -0.00640 0.00603 41 4YY -0.00010 0.00009 -0.00004 -0.00642 0.00567 42 4ZZ -0.00003 0.00006 -0.00005 -0.00635 0.00592 43 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 44 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 45 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 46 4 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 47 2S 0.00015 0.00017 0.00274 0.00000 0.00000 48 5 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 49 2S 0.00007 0.00009 0.00033 0.00145 0.00018 50 6 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 51 2S 0.00009 0.00008 0.00033 0.00146 -0.00017 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00007 0.00008 0.00246 0.00002 0.00000 54 8 O 1S -0.06020 0.99089 -0.00008 -0.00005 0.00016 55 2S -0.00149 0.02567 -0.00007 -0.00003 0.00050 56 2PX -0.00001 0.00020 0.00008 -0.00008 0.00004 57 2PY 0.00006 -0.00086 0.00000 -0.00003 -0.00003 58 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 59 3S -0.00097 0.01303 0.00167 0.00073 -0.00466 60 3PX -0.00012 0.00039 -0.00058 0.00051 -0.00092 61 3PY -0.00006 -0.00037 0.00011 0.00052 0.00057 62 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 63 4XX 0.00053 -0.00819 -0.00017 -0.00020 0.00037 64 4YY 0.00047 -0.00828 -0.00050 -0.00007 0.00044 65 4ZZ 0.00053 -0.00819 -0.00007 -0.00015 0.00042 66 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 67 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 68 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 69 9 O 1S 0.99089 0.06021 -0.00008 -0.00005 -0.00016 70 2S 0.02566 0.00163 -0.00007 -0.00002 -0.00050 71 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 72 2PY 0.00086 0.00004 0.00000 0.00003 -0.00003 73 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 74 3S 0.01305 0.00062 0.00167 0.00067 0.00466 75 3PX 0.00040 -0.00008 -0.00058 0.00049 0.00093 76 3PY 0.00036 0.00011 -0.00011 -0.00053 0.00056 77 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00017 78 4XX -0.00820 -0.00047 -0.00017 -0.00020 -0.00038 79 4YY -0.00828 -0.00053 -0.00050 -0.00006 -0.00044 80 4ZZ -0.00820 -0.00047 -0.00007 -0.00015 -0.00042 81 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 82 4XZ 0.00004 0.00002 0.00018 0.00029 0.00034 83 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 84 10 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 85 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 86 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 87 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 88 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 89 3S -0.00138 0.00037 0.00029 0.00047 -0.00133 90 3PX 0.00056 -0.00020 -0.00030 -0.00004 0.00070 91 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00044 92 3PZ -0.00034 0.00017 0.00022 -0.00007 -0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 94 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 95 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 96 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 100 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 101 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 102 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 103 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 104 3S 0.00053 -0.00133 0.00029 0.00046 0.00134 105 3PX -0.00027 0.00053 -0.00030 -0.00004 -0.00070 106 3PY -0.00024 0.00003 -0.00026 0.00012 -0.00044 107 3PZ 0.00021 -0.00032 0.00022 -0.00008 0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 109 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 110 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 111 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 112 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 113 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 114 12 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 115 2S 0.00004 -0.00015 0.00018 -0.00047 0.00108 116 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 117 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 118 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 119 3S -0.00058 0.00128 -0.00118 0.00191 -0.00513 120 3PX 0.00008 0.00025 0.00025 -0.00103 0.00110 121 3PY 0.00028 -0.00058 0.00082 -0.00046 0.00183 122 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 123 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 125 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 126 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 127 4XZ 0.00001 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147 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 148 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 149 3S -0.00026 0.00070 0.00078 -0.00016 0.00023 150 3PX -0.00003 -0.00012 -0.00010 -0.00061 -0.00159 151 3PY -0.00036 0.00015 0.00001 0.00020 0.00098 152 3PZ 0.00052 -0.00030 -0.00057 -0.00026 -0.00039 153 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 154 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 155 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 156 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 157 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 158 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 159 15 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 160 2S -0.00015 0.00003 0.00018 -0.00046 -0.00109 161 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 162 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 163 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 164 3S 0.00134 -0.00043 -0.00118 0.00184 0.00516 165 3PX 0.00023 0.00011 0.00025 -0.00102 -0.00111 166 3PY 0.00061 -0.00021 -0.00082 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15 C 1S 0.01085 -0.00774 0.02607 -0.00176 -0.01423 160 2S 0.06768 -0.03384 -0.03451 0.03514 -0.28204 161 2PX -0.03145 0.02412 0.11365 -0.01022 -0.00822 162 2PY 0.03109 -0.01679 -0.04349 0.02127 -0.03302 163 2PZ 0.02422 0.01718 -0.23440 0.03390 0.08053 164 3S -0.45663 -0.24845 -0.50931 0.00565 1.33566 165 3PX -0.16719 -0.08748 -0.12933 0.08038 0.11434 166 3PY -0.34721 0.08824 -0.11585 -0.05654 0.75781 167 3PZ -0.12428 -0.04478 -0.32742 0.03017 0.42379 168 4XX -0.35883 0.18507 -0.07634 -0.18499 -0.06448 169 4YY -0.00165 -0.20083 0.04939 0.06437 0.09790 170 4ZZ 0.36041 -0.02574 0.09965 0.11585 0.02369 171 4XY -0.03449 0.06247 -0.06176 0.04905 -0.03726 172 4XZ 0.17244 0.03348 0.19152 0.00278 -0.12600 173 4YZ -0.31469 -0.16783 -0.13742 -0.02589 0.14884 174 16 H 1S -0.00289 0.09794 -0.10858 0.04754 -0.06081 175 2S 0.05219 -0.07838 -0.13019 0.02609 0.02906 176 17 H 1S -0.00094 -0.09849 0.10795 0.04736 0.05833 177 2S 0.06022 0.07885 0.13060 0.02611 -0.02793 178 18 H 1S 0.01495 -0.13770 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-0.00999 94 4YY 0.00140 95 4ZZ -0.00732 96 4XY 0.00900 97 4XZ 0.00562 98 4YZ 0.00981 99 11 C 1S 1.99197 100 2S 0.70229 101 2PX 0.66080 102 2PY 0.74640 103 2PZ 0.67729 104 3S 0.50065 105 3PX 0.30129 106 3PY 0.20195 107 3PZ 0.31652 108 4XX -0.00998 109 4YY 0.00140 110 4ZZ -0.00732 111 4XY 0.00900 112 4XZ 0.00562 113 4YZ 0.00981 114 12 C 1S 1.99281 115 2S 0.70140 116 2PX 0.62545 117 2PY 0.72163 118 2PZ 0.68156 119 3S 0.60325 120 3PX 0.30455 121 3PY 0.25724 122 3PZ 0.25871 123 4XX -0.01400 124 4YY 0.01100 125 4ZZ -0.00501 126 4XY 0.00445 127 4XZ 0.00748 128 4YZ 0.00652 129 13 C 1S 1.99221 130 2S 0.68102 131 2PX 0.71911 132 2PY 0.68984 133 2PZ 0.69610 134 3S 0.58732 135 3PX 0.33866 136 3PY 0.26389 137 3PZ 0.28326 138 4XX 0.00486 139 4YY -0.00227 140 4ZZ -0.00064 141 4XY 0.00702 142 4XZ 0.00957 143 4YZ 0.00772 144 14 C 1S 1.99221 145 2S 0.68102 146 2PX 0.71908 147 2PY 0.68985 148 2PZ 0.69612 149 3S 0.58734 150 3PX 0.33864 151 3PY 0.26389 152 3PZ 0.28331 153 4XX 0.00486 154 4YY -0.00227 155 4ZZ -0.00064 156 4XY 0.00702 157 4XZ 0.00958 158 4YZ 0.00772 159 15 C 1S 1.99281 160 2S 0.70142 161 2PX 0.62542 162 2PY 0.72168 163 2PZ 0.68157 164 3S 0.60313 165 3PX 0.30469 166 3PY 0.25713 167 3PZ 0.25874 168 4XX -0.01401 169 4YY 0.01101 170 4ZZ -0.00501 171 4XY 0.00445 172 4XZ 0.00748 173 4YZ 0.00652 174 16 H 1S 0.53332 175 2S 0.35120 176 17 H 1S 0.53332 177 2S 0.35120 178 18 H 1S 0.53364 179 2S 0.33919 180 19 H 1S 0.52593 181 2S 0.33047 182 20 H 1S 0.52593 183 2S 0.33047 184 21 H 1S 0.53365 185 2S 0.33920 186 22 H 1S 0.52756 187 2S 0.32791 188 23 H 1S 0.52756 189 2S 0.32788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680548 -0.052120 -0.052133 0.357214 0.005574 0.005571 2 C -0.052120 4.956369 0.452974 0.005200 0.382441 -0.039907 3 C -0.052133 0.452974 4.956560 0.005197 -0.039913 0.382452 4 H 0.357214 0.005200 0.005197 0.641567 -0.000368 -0.000368 5 H 0.005574 0.382441 -0.039913 -0.000368 0.551204 -0.001044 6 H 0.005571 -0.039907 0.382452 -0.000368 -0.001044 0.551315 7 H 0.364838 0.003054 0.003055 -0.062045 0.000110 0.000111 8 O 0.246458 -0.032238 0.209133 -0.047755 0.002416 -0.037958 9 O 0.246429 0.209206 -0.032255 -0.047756 -0.037953 0.002414 10 C -0.000148 -0.034379 -0.032978 -0.000070 -0.006340 0.002516 11 C -0.000148 -0.033033 -0.034525 -0.000070 0.002524 -0.006349 12 C 0.000314 -0.011962 0.159225 0.000911 0.001795 -0.031367 13 C -0.000420 -0.018651 -0.009687 0.000553 0.000292 0.001372 14 C -0.000424 -0.009620 -0.018617 0.000553 0.001365 0.000291 15 C 0.000314 0.159066 -0.011941 0.000909 -0.031285 0.001797 16 H 0.000000 0.001183 -0.000001 0.000000 0.000552 0.000003 17 H 0.000000 -0.000002 0.001183 0.000000 0.000003 0.000553 18 H -0.000094 0.001873 -0.014304 0.000011 -0.000049 -0.001376 19 H -0.000022 0.000377 0.002676 0.000047 0.000006 -0.000098 20 H -0.000022 0.002672 0.000377 0.000047 -0.000098 0.000006 21 H -0.000093 -0.014268 0.001866 0.000011 -0.001367 -0.000049 22 H -0.000779 -0.012443 0.001400 -0.001632 0.000685 -0.000069 23 H -0.000781 0.001401 -0.012440 -0.001631 -0.000069 0.000687 7 8 9 10 11 12 1 C 0.364838 0.246458 0.246429 -0.000148 -0.000148 0.000314 2 C 0.003054 -0.032238 0.209206 -0.034379 -0.033033 -0.011962 3 C 0.003055 0.209133 -0.032255 -0.032978 -0.034525 0.159225 4 H -0.062045 -0.047755 -0.047756 -0.000070 -0.000070 0.000911 5 H 0.000110 0.002416 -0.037953 -0.006340 0.002524 0.001795 6 H 0.000111 -0.037958 0.002414 0.002516 -0.006349 -0.031367 7 H 0.610329 -0.037516 -0.037513 0.000013 0.000013 -0.000132 8 O -0.037516 8.238564 -0.040237 0.000992 0.001076 -0.021088 9 O -0.037513 -0.040237 8.238442 0.001069 0.000994 -0.000631 10 C 0.000013 0.000992 0.001069 4.926525 0.551156 -0.044470 11 C 0.000013 0.001076 0.000994 0.551156 4.926957 0.511268 12 C -0.000132 -0.021088 -0.000631 -0.044470 0.511268 5.029799 13 C 0.000098 -0.007169 0.001089 -0.030721 -0.021550 0.375271 14 C 0.000098 0.001087 -0.007148 -0.021572 -0.030723 -0.035367 15 C -0.000132 -0.000631 -0.021077 0.511455 -0.044527 -0.023853 16 H 0.000000 0.000002 -0.000032 0.368701 -0.050681 0.006254 17 H 0.000000 -0.000032 0.000002 -0.050664 0.368710 -0.053713 18 H 0.000001 0.001401 -0.000023 0.007153 -0.041425 0.363137 19 H -0.000002 0.000097 -0.000035 0.002115 -0.006117 -0.038336 20 H -0.000002 -0.000035 0.000097 -0.006117 0.002113 0.002051 21 H 0.000001 -0.000023 0.001402 -0.041434 0.007153 0.000206 22 H 0.000316 -0.000047 0.016338 0.003917 0.000943 0.001751 23 H 0.000316 0.016350 -0.000047 0.000942 0.003920 -0.034006 13 14 15 16 17 18 1 C -0.000420 -0.000424 0.000314 0.000000 0.000000 -0.000094 2 C -0.018651 -0.009620 0.159066 0.001183 -0.000002 0.001873 3 C -0.009687 -0.018617 -0.011941 -0.000001 0.001183 -0.014304 4 H 0.000553 0.000553 0.000909 0.000000 0.000000 0.000011 5 H 0.000292 0.001365 -0.031285 0.000552 0.000003 -0.000049 6 H 0.001372 0.000291 0.001797 0.000003 0.000553 -0.001376 7 H 0.000098 0.000098 -0.000132 0.000000 0.000000 0.000001 8 O -0.007169 0.001087 -0.000631 0.000002 -0.000032 0.001401 9 O 0.001089 -0.007148 -0.021077 -0.000032 0.000002 -0.000023 10 C -0.030721 -0.021572 0.511455 0.368701 -0.050664 0.007153 11 C -0.021550 -0.030723 -0.044527 -0.050681 0.368710 -0.041425 12 C 0.375271 -0.035367 -0.023853 0.006254 -0.053713 0.363137 13 C 5.061577 0.339159 -0.035373 -0.000188 0.005455 -0.049996 14 C 0.339159 5.061471 0.375318 0.005456 -0.000187 0.005445 15 C -0.035373 0.375318 5.029648 -0.053712 0.006254 0.000207 16 H -0.000188 0.005456 -0.053712 0.622245 -0.007451 -0.000136 17 H 0.005455 -0.000187 0.006254 -0.007451 0.622228 -0.007465 18 H -0.049996 0.005445 0.000207 -0.000136 -0.007465 0.610292 19 H 0.372517 -0.032919 0.002046 0.000006 -0.000043 -0.000811 20 H -0.032931 0.372538 -0.038358 -0.000043 0.000006 -0.000125 21 H 0.005445 -0.050003 0.363145 -0.007465 -0.000136 -0.000004 22 H -0.030484 0.352016 -0.033992 -0.000192 0.000016 -0.000175 23 H 0.352026 -0.030480 0.001755 0.000016 -0.000192 -0.000701 19 20 21 22 23 1 C -0.000022 -0.000022 -0.000093 -0.000779 -0.000781 2 C 0.000377 0.002672 -0.014268 -0.012443 0.001401 3 C 0.002676 0.000377 0.001866 0.001400 -0.012440 4 H 0.000047 0.000047 0.000011 -0.001632 -0.001631 5 H 0.000006 -0.000098 -0.001367 0.000685 -0.000069 6 H -0.000098 0.000006 -0.000049 -0.000069 0.000687 7 H -0.000002 -0.000002 0.000001 0.000316 0.000316 8 O 0.000097 -0.000035 -0.000023 -0.000047 0.016350 9 O -0.000035 0.000097 0.001402 0.016338 -0.000047 10 C 0.002115 -0.006117 -0.041434 0.003917 0.000942 11 C -0.006117 0.002113 0.007153 0.000943 0.003920 12 C -0.038336 0.002051 0.000206 0.001751 -0.034006 13 C 0.372517 -0.032931 0.005445 -0.030484 0.352026 14 C -0.032919 0.372538 -0.050003 0.352016 -0.030480 15 C 0.002046 -0.038358 0.363145 -0.033992 0.001755 16 H 0.000006 -0.000043 -0.007465 -0.000192 0.000016 17 H -0.000043 0.000006 -0.000136 0.000016 -0.000192 18 H -0.000811 -0.000125 -0.000004 -0.000175 -0.000701 19 H 0.604311 -0.013181 -0.000125 0.004663 -0.040765 20 H -0.013181 0.604326 -0.000808 -0.040778 0.004662 21 H -0.000125 -0.000808 0.610273 -0.000705 -0.000175 22 H 0.004663 -0.040778 -0.000705 0.608742 -0.014024 23 H -0.040765 0.004662 -0.000175 -0.014024 0.608675 Mulliken charges: 1 1 C 0.199925 2 C 0.082808 3 C 0.082696 4 H 0.149475 5 H 0.169516 6 H 0.169496 7 H 0.154991 8 O -0.492847 9 O -0.492776 10 C -0.107663 11 C -0.107679 12 C -0.157056 13 C -0.277685 14 C -0.277734 15 C -0.157033 16 H 0.115483 17 H 0.115475 18 H 0.127164 19 H 0.143593 20 H 0.143602 21 H 0.127154 22 H 0.144532 23 H 0.144562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504391 2 C 0.252324 3 C 0.252192 8 O -0.492847 9 O -0.492776 10 C 0.007820 11 C 0.007796 12 C -0.029892 13 C 0.010470 14 C 0.010400 15 C -0.029879 APT charges: 1 1 C -0.539761 2 C -0.365129 3 C -0.365311 4 H 0.319766 5 H 0.517970 6 H 0.518043 7 H 0.630680 8 O -0.345581 9 O -0.345425 10 C -0.484185 11 C -0.484414 12 C -0.593011 13 C -0.861201 14 C -0.861307 15 C -0.592853 16 H 0.584555 17 H 0.584547 18 H 0.460204 19 H 0.546137 20 H 0.546154 21 H 0.460160 22 H 0.334966 23 H 0.334997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410685 2 C 0.152840 3 C 0.152733 8 O -0.345581 9 O -0.345425 10 C 0.100370 11 C 0.100133 12 C -0.132807 13 C 0.019933 14 C 0.019812 15 C -0.132693 Electronic spatial extent (au): = 1390.8108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3098 Y= -0.0003 Z= -0.2094 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8602 YY= -66.1588 ZZ= -61.7271 XY= 0.0005 XZ= -2.6013 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2782 YY= -1.5768 ZZ= 2.8549 XY= 0.0005 XZ= -2.6013 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8740 YYY= 0.0032 ZZZ= -2.9526 XYY= 5.2671 XXY= -0.0083 XXZ= 1.4993 XZZ= -3.9418 YZZ= -0.0022 YYZ= -5.0915 XYZ= 0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5338 YYYY= -454.7159 ZZZZ= -407.1759 XXXY= 0.0099 XXXZ= -19.5301 YYYX= -0.0040 YYYZ= -0.0017 ZZZX= 0.3741 ZZZY= 0.0086 XXYY= -253.5399 XXZZ= -216.4268 YYZZ= -137.9527 XXYZ= -0.0051 YYXZ= -3.5032 ZZXY= -0.0008 N-N= 6.604956118908D+02 E-N=-2.486045225280D+03 KE= 4.958095588054D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170440 29.026888 2 O -19.170410 29.026911 3 O -10.293247 15.889667 4 O -10.241239 15.882510 5 O -10.240711 15.893946 6 O -10.188206 15.890546 7 O -10.188170 15.885941 8 O -10.180516 15.882661 9 O -10.180319 15.889286 10 O -10.166794 15.876196 11 O -10.166281 15.886099 12 O -1.088068 2.283544 13 O -0.999377 2.767629 14 O -0.835087 1.394709 15 O -0.760563 1.677501 16 O -0.734135 1.497518 17 O -0.732316 1.513694 18 O -0.641313 1.900770 19 O -0.612378 1.610772 20 O -0.599427 1.542463 21 O -0.587124 1.401523 22 O -0.527546 1.247073 23 O -0.511457 1.103821 24 O -0.493558 1.049624 25 O -0.470957 1.359520 26 O -0.443151 1.027881 27 O -0.442921 1.608329 28 O -0.434984 1.690299 29 O -0.406474 1.392597 30 O -0.399575 1.219021 31 O -0.388392 1.811880 32 O -0.385878 1.223150 33 O -0.372169 1.422986 34 O -0.355805 1.385123 35 O -0.347151 2.473718 36 O -0.324460 1.482107 37 O -0.317523 1.405728 38 O -0.313666 1.774251 39 O -0.279432 1.502706 40 O -0.202597 1.352153 41 O -0.183876 1.752037 42 V 0.000732 1.510753 43 V 0.017755 1.637679 44 V 0.080533 0.954817 45 V 0.107050 1.041392 46 V 0.113912 1.991077 47 V 0.120972 0.961609 48 V 0.125963 1.514183 49 V 0.132782 1.334513 50 V 0.144512 1.274036 51 V 0.146384 1.254010 52 V 0.164483 1.925197 53 V 0.168396 1.646634 54 V 0.175844 1.299278 55 V 0.191586 1.262889 56 V 0.192291 1.997632 57 V 0.203073 1.233039 58 V 0.228806 1.228551 59 V 0.235359 1.167241 60 V 0.242936 1.427303 61 V 0.252968 1.464791 62 V 0.309586 1.689239 63 V 0.313846 1.507987 64 V 0.327896 1.919430 65 V 0.358495 2.545052 66 V 0.437458 1.981452 67 V 0.471542 1.808850 68 V 0.475885 1.813532 69 V 0.493259 1.677325 70 V 0.513310 2.067323 71 V 0.522667 1.955008 72 V 0.542365 2.475911 73 V 0.544419 1.920374 74 V 0.552832 1.951897 75 V 0.561831 2.277172 76 V 0.574662 2.142453 77 V 0.605499 2.269572 78 V 0.618987 1.980546 79 V 0.636771 1.989875 80 V 0.646215 2.490642 81 V 0.677815 2.473524 82 V 0.688263 2.500650 83 V 0.708616 2.479232 84 V 0.722651 2.481076 85 V 0.745063 2.569282 86 V 0.771373 2.527012 87 V 0.778571 2.228461 88 V 0.801049 2.668624 89 V 0.807646 2.458735 90 V 0.816166 2.574905 91 V 0.834031 2.514488 92 V 0.850861 2.703754 93 V 0.851688 2.261197 94 V 0.856986 2.778598 95 V 0.881756 2.806344 96 V 0.882720 2.627025 97 V 0.888649 2.727372 98 V 0.893888 2.460880 99 V 0.896026 2.577742 100 V 0.914034 2.683234 101 V 0.924713 2.584123 102 V 0.941919 2.582477 103 V 0.952607 2.695441 104 V 1.007910 2.239695 105 V 1.014784 2.432144 106 V 1.026722 2.835671 107 V 1.038034 2.336655 108 V 1.097710 3.176250 109 V 1.098673 2.941709 110 V 1.129613 2.461108 111 V 1.187367 2.701421 112 V 1.188696 3.036995 113 V 1.223306 2.411676 114 V 1.236812 2.496756 115 V 1.281782 2.619785 116 V 1.292384 2.575803 117 V 1.378394 2.658551 118 V 1.379705 2.833248 119 V 1.428237 2.612167 120 V 1.444524 2.590240 121 V 1.450946 2.633007 122 V 1.482575 2.611947 123 V 1.502791 2.854183 124 V 1.518761 2.815180 125 V 1.531064 2.760426 126 V 1.622127 2.793437 127 V 1.647160 2.765062 128 V 1.665533 2.877748 129 V 1.713938 2.911314 130 V 1.736648 2.905673 131 V 1.771932 2.929385 132 V 1.775593 3.074831 133 V 1.795633 3.099252 134 V 1.855941 3.224075 135 V 1.862721 3.107573 136 V 1.899397 3.317322 137 V 1.915609 3.229703 138 V 1.931448 3.860376 139 V 1.969221 3.391463 140 V 1.987810 3.402585 141 V 1.993936 3.617209 142 V 2.005443 3.415451 143 V 2.027545 3.666170 144 V 2.032400 3.533196 145 V 2.057456 3.452271 146 V 2.104178 3.470933 147 V 2.128675 3.541107 148 V 2.158771 3.709505 149 V 2.163779 3.695676 150 V 2.218087 3.479299 151 V 2.240158 3.498104 152 V 2.258267 3.596328 153 V 2.270223 3.523035 154 V 2.304323 3.965333 155 V 2.314293 3.629707 156 V 2.320777 3.612449 157 V 2.385382 3.744517 158 V 2.409797 3.825925 159 V 2.411493 3.714470 160 V 2.445105 3.898450 161 V 2.457710 3.856439 162 V 2.484100 3.900886 163 V 2.525406 3.951354 164 V 2.547664 4.030245 165 V 2.595618 4.300119 166 V 2.629193 4.422923 167 V 2.673301 4.227644 168 V 2.691290 4.250917 169 V 2.698580 4.367753 170 V 2.704143 4.335468 171 V 2.737005 4.261350 172 V 2.756525 4.301610 173 V 2.834017 4.415786 174 V 2.849222 4.641492 175 V 2.859963 4.635458 176 V 2.945382 4.770590 177 V 3.118523 4.888235 178 V 3.142336 4.867218 179 V 4.014550 10.856238 180 V 4.145355 10.684616 181 V 4.149617 10.153412 182 V 4.251728 10.325438 183 V 4.276335 10.303021 184 V 4.373847 10.564946 185 V 4.412393 10.414746 186 V 4.468039 10.422426 187 V 4.512085 10.458731 188 V 4.677866 10.784071 189 V 4.941065 11.865354 Total kinetic energy from orbitals= 4.958095588054D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.521 0.016 175.143 -1.189 -0.015 128.428 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 0.021049992 0.000005195 -0.021562210 2 6 -0.001345459 -0.021250192 0.022395293 3 6 -0.001335992 0.021248363 0.022365971 4 1 -0.007462883 0.000007219 -0.001838091 5 1 -0.003582588 0.005361726 -0.009574481 6 1 -0.003595625 -0.005367959 -0.009552231 7 1 -0.000670840 -0.000003838 0.008317296 8 8 -0.007534241 -0.017453144 -0.001541890 9 8 -0.007557158 0.017443704 -0.001516489 10 6 0.018758792 0.018709336 0.000401588 11 6 0.018775541 -0.018678375 0.000429429 12 6 -0.019803660 -0.001089491 -0.007027127 13 6 -0.000881486 0.008985245 0.012538069 14 6 -0.000882105 -0.008976444 0.012540656 15 6 -0.019828040 0.001086181 -0.007025475 16 1 -0.000352089 -0.000822582 -0.002237733 17 1 -0.000349300 0.000822605 -0.002245864 18 1 0.004473379 0.000250293 0.000206935 19 1 -0.004651232 -0.001709282 -0.004549416 20 1 -0.004659067 0.001709132 -0.004542971 21 1 0.004475560 -0.000269641 0.000206017 22 1 0.008479840 0.000234742 -0.003096772 23 1 0.008478660 -0.000242796 -0.003090506 ------------------------------------------------------------------- Cartesian Forces: Max 0.022395293 RMS 0.010080694 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343212 RMS 0.003646024 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05017 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15492 0.16232 Eigenvalues --- 0.16924 0.18885 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30384 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40718 0.40997 0.43347 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55227 0.55188 -0.18648 0.18638 0.13888 D23 R5 D19 D15 D64 1 -0.13871 -0.13838 -0.11767 0.11761 -0.11479 RFO step: Lambda0=4.437996592D-03 Lambda=-1.42301477D-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)= 0.03190923 RMS(Int)= 0.00050426 Iteration 2 RMS(Cart)= 0.00052637 RMS(Int)= 0.00021450 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R2 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R3 2.74454 -0.01321 0.00000 -0.03745 -0.03750 2.70704 R4 2.74462 -0.01322 0.00000 -0.03747 -0.03752 2.70709 R5 2.64721 0.00407 0.00000 -0.01754 -0.01699 2.63021 R6 2.02843 0.00230 0.00000 0.00381 0.00381 2.03223 R7 2.66888 -0.00856 0.00000 -0.02605 -0.02625 2.64263 R8 4.05365 0.00078 0.00000 0.17486 0.17503 4.22867 R9 2.02853 0.00228 0.00000 0.00375 0.00375 2.03229 R10 2.66914 -0.00857 0.00000 -0.02615 -0.02635 2.64279 R11 4.05123 0.00079 0.00000 0.17534 0.17551 4.22674 R12 4.29052 0.00203 0.00000 0.05767 0.05773 4.34825 R13 4.29146 0.00203 0.00000 0.05763 0.05770 4.34916 R14 2.65761 -0.01366 0.00000 -0.00168 -0.00220 2.65541 R15 2.62788 0.01534 0.00000 -0.00354 -0.00378 2.62409 R16 2.05102 0.00172 0.00000 0.00358 0.00358 2.05461 R17 2.62803 0.01533 0.00000 -0.00360 -0.00385 2.62419 R18 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R19 2.84868 0.00304 0.00000 0.00831 0.00844 2.85712 R20 2.05903 -0.00043 0.00000 -0.00087 -0.00087 2.05816 R21 2.91202 0.00339 0.00000 0.02076 0.02069 2.93270 R22 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R23 2.09492 -0.00748 0.00000 -0.01616 -0.01601 2.07891 R24 2.84860 0.00304 0.00000 0.00835 0.00848 2.85707 R25 2.09786 -0.00670 0.00000 -0.01457 -0.01457 2.08329 R26 2.09493 -0.00748 0.00000 -0.01616 -0.01601 2.07892 R27 2.05897 -0.00041 0.00000 -0.00084 -0.00084 2.05814 A1 2.02289 -0.00537 0.00000 -0.05675 -0.05655 1.96633 A2 1.89791 -0.00031 0.00000 0.00781 0.00757 1.90548 A3 1.89778 -0.00030 0.00000 0.00785 0.00761 1.90539 A4 1.88857 0.00115 0.00000 0.01767 0.01730 1.90588 A5 1.88854 0.00114 0.00000 0.01767 0.01731 1.90585 A6 1.86178 0.00452 0.00000 0.01074 0.01080 1.87258 A7 2.30142 -0.00511 0.00000 -0.03767 -0.03746 2.26396 A8 1.90607 -0.00242 0.00000 -0.00155 -0.00171 1.90436 A9 1.88069 -0.00063 0.00000 -0.00865 -0.00860 1.87209 A10 1.94097 0.00391 0.00000 0.03391 0.03381 1.97478 A11 1.53268 0.00303 0.00000 0.00500 0.00433 1.53701 A12 1.79106 0.00538 0.00000 0.01999 0.01983 1.81089 A13 2.30099 -0.00510 0.00000 -0.03753 -0.03732 2.26367 A14 1.90590 -0.00243 0.00000 -0.00154 -0.00169 1.90421 A15 1.88109 -0.00063 0.00000 -0.00871 -0.00865 1.87244 A16 1.94086 0.00390 0.00000 0.03387 0.03378 1.97463 A17 1.53329 0.00303 0.00000 0.00488 0.00421 1.53750 A18 1.79129 0.00539 0.00000 0.01995 0.01979 1.81108 A19 1.81283 -0.00011 0.00000 -0.00110 -0.00112 1.81171 A20 1.81234 -0.00011 0.00000 -0.00101 -0.00103 1.81131 A21 1.07275 -0.00008 0.00000 -0.00574 -0.00593 1.06683 A22 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87000 A23 1.87451 0.00011 0.00000 -0.00454 -0.00454 1.86997 A24 2.05851 -0.00022 0.00000 0.00589 0.00566 2.06416 A25 2.09694 -0.00005 0.00000 -0.00219 -0.00234 2.09459 A26 2.11455 -0.00009 0.00000 -0.00850 -0.00858 2.10597 A27 2.05844 -0.00022 0.00000 0.00589 0.00566 2.06410 A28 2.09700 -0.00005 0.00000 -0.00222 -0.00238 2.09462 A29 2.11456 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A30 1.66932 0.00669 0.00000 0.03122 0.03100 1.70031 A31 1.69741 -0.00309 0.00000 -0.03404 -0.03411 1.66330 A32 1.71078 0.00004 0.00000 0.00502 0.00552 1.71630 A33 2.09751 -0.00051 0.00000 0.00067 0.00117 2.09868 A34 2.10634 -0.00135 0.00000 -0.01237 -0.01278 2.09355 A35 2.00365 0.00024 0.00000 0.01006 0.01001 2.01366 A36 1.96883 -0.00115 0.00000 -0.00093 -0.00129 1.96753 A37 1.88373 0.00037 0.00000 -0.00510 -0.00514 1.87859 A38 1.91823 -0.00015 0.00000 0.00339 0.00378 1.92201 A39 1.91224 0.00040 0.00000 -0.00329 -0.00301 1.90923 A40 1.93021 0.00093 0.00000 0.00721 0.00703 1.93724 A41 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A42 1.96887 -0.00116 0.00000 -0.00094 -0.00130 1.96756 A43 1.91222 0.00039 0.00000 -0.00330 -0.00302 1.90920 A44 1.93016 0.00093 0.00000 0.00725 0.00707 1.93723 A45 1.88367 0.00038 0.00000 -0.00505 -0.00509 1.87858 A46 1.91833 -0.00015 0.00000 0.00335 0.00374 1.92207 A47 1.84595 -0.00035 0.00000 -0.00172 -0.00185 1.84410 A48 1.66876 0.00669 0.00000 0.03131 0.03108 1.69985 A49 1.69708 -0.00309 0.00000 -0.03396 -0.03403 1.66305 A50 1.71076 0.00004 0.00000 0.00507 0.00557 1.71633 A51 2.09767 -0.00052 0.00000 0.00063 0.00113 2.09880 A52 2.10646 -0.00134 0.00000 -0.01239 -0.01281 2.09365 A53 2.00374 0.00024 0.00000 0.01004 0.00999 2.01374 A54 2.14651 -0.00067 0.00000 0.00475 0.00489 2.15139 A55 2.14611 -0.00066 0.00000 0.00478 0.00492 2.15103 D1 2.58754 0.00006 0.00000 0.00314 0.00324 2.59078 D2 -2.58708 -0.00006 0.00000 -0.00316 -0.00325 -2.59033 D3 -1.56439 -0.00246 0.00000 -0.00748 -0.00744 -1.57183 D4 -0.45582 -0.00258 0.00000 -0.01378 -0.01393 -0.46975 D5 0.45643 0.00258 0.00000 0.01372 0.01387 0.47029 D6 1.56500 0.00246 0.00000 0.00742 0.00737 1.57237 D7 1.98631 0.00038 0.00000 -0.00152 -0.00161 1.98469 D8 -2.08605 -0.00575 0.00000 -0.05530 -0.05562 -2.14166 D9 -0.05761 -0.00153 0.00000 -0.02045 -0.02049 -0.07810 D10 -1.98645 -0.00038 0.00000 0.00157 0.00166 -1.98479 D11 2.08601 0.00575 0.00000 0.05531 0.05563 2.14164 D12 0.05755 0.00153 0.00000 0.02047 0.02051 0.07806 D13 0.00134 0.00000 0.00000 -0.00024 -0.00023 0.00111 D14 2.54375 -0.00576 0.00000 0.00375 0.00369 2.54743 D15 -1.80586 -0.00098 0.00000 0.02186 0.02155 -1.78431 D16 -2.54250 0.00576 0.00000 -0.00395 -0.00389 -2.54639 D17 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D18 1.93348 0.00479 0.00000 0.01815 0.01790 1.95138 D19 1.80750 0.00098 0.00000 -0.02213 -0.02182 1.78568 D20 -1.93328 -0.00479 0.00000 -0.01815 -0.01790 -1.95118 D21 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D22 -0.03632 -0.00082 0.00000 -0.01267 -0.01258 -0.04890 D23 -2.71160 0.00651 0.00000 0.00820 0.00845 -2.70316 D24 1.95577 0.00009 0.00000 -0.01346 -0.01343 1.94234 D25 -1.01715 0.00249 0.00000 0.01745 0.01719 -0.99995 D26 1.10259 0.00276 0.00000 0.01808 0.01769 1.12028 D27 3.13454 0.00234 0.00000 0.02203 0.02172 -3.12692 D28 1.31377 -0.00195 0.00000 -0.02338 -0.02344 1.29033 D29 -2.84967 -0.00168 0.00000 -0.02274 -0.02295 -2.87262 D30 -0.81773 -0.00211 0.00000 -0.01879 -0.01892 -0.83665 D31 -3.02771 0.00299 0.00000 0.01346 0.01351 -3.01420 D32 -0.90797 0.00326 0.00000 0.01409 0.01401 -0.89397 D33 1.12397 0.00284 0.00000 0.01805 0.01804 1.14201 D34 0.03648 0.00082 0.00000 0.01262 0.01253 0.04901 D35 2.71052 -0.00651 0.00000 -0.00804 -0.00828 2.70224 D36 -1.95612 -0.00009 0.00000 0.01348 0.01345 -1.94267 D37 1.01663 -0.00248 0.00000 -0.01738 -0.01713 0.99950 D38 -1.10312 -0.00276 0.00000 -0.01803 -0.01763 -1.12075 D39 -3.13505 -0.00233 0.00000 -0.02196 -0.02165 3.12648 D40 -1.31417 0.00196 0.00000 0.02338 0.02344 -1.29073 D41 2.84926 0.00168 0.00000 0.02273 0.02294 2.87220 D42 0.81733 0.00211 0.00000 0.01880 0.01892 0.83626 D43 3.02728 -0.00298 0.00000 -0.01341 -0.01346 3.01381 D44 0.90752 -0.00326 0.00000 -0.01405 -0.01396 0.89356 D45 -1.12440 -0.00283 0.00000 -0.01799 -0.01799 -1.14239 D46 1.20895 0.00071 0.00000 0.02219 0.02229 1.23124 D47 -0.50858 0.00079 0.00000 0.02377 0.02390 -0.48468 D48 -1.20977 -0.00070 0.00000 -0.02203 -0.02213 -1.23190 D49 0.50858 -0.00079 0.00000 -0.02375 -0.02388 0.48470 D50 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00016 D51 -2.97001 0.00233 0.00000 0.03189 0.03216 -2.93785 D52 2.96966 -0.00233 0.00000 -0.03179 -0.03206 2.93760 D53 -0.00016 0.00000 0.00000 0.00008 0.00008 -0.00008 D54 1.15983 -0.00333 0.00000 -0.01112 -0.01143 1.14840 D55 -0.61598 -0.00369 0.00000 0.00950 0.00932 -0.60666 D56 2.95382 0.00062 0.00000 0.01173 0.01144 2.96526 D57 -1.80820 -0.00098 0.00000 0.02036 0.02022 -1.78798 D58 2.69918 -0.00134 0.00000 0.04098 0.04096 2.74014 D59 -0.01421 0.00297 0.00000 0.04321 0.04308 0.02887 D60 -1.16010 0.00334 0.00000 0.01122 0.01152 -1.14858 D61 0.61640 0.00369 0.00000 -0.00954 -0.00936 0.60704 D62 -2.95445 -0.00061 0.00000 -0.01151 -0.01122 -2.96567 D63 1.80791 0.00098 0.00000 -0.02032 -0.02018 1.78772 D64 -2.69877 0.00133 0.00000 -0.04108 -0.04107 -2.73984 D65 0.01356 -0.00297 0.00000 -0.04306 -0.04293 -0.02936 D66 1.17339 0.00265 0.00000 0.02738 0.02696 1.20034 D67 -2.99469 0.00267 0.00000 0.01916 0.01888 -2.97581 D68 -0.98946 0.00238 0.00000 0.01612 0.01586 -0.97360 D69 -0.58728 -0.00322 0.00000 0.01131 0.01113 -0.57614 D70 1.52784 -0.00320 0.00000 0.00309 0.00305 1.53089 D71 -2.75012 -0.00349 0.00000 0.00005 0.00004 -2.75008 D72 2.95961 0.00120 0.00000 0.01831 0.01816 2.97777 D73 -1.20846 0.00123 0.00000 0.01008 0.01008 -1.19838 D74 0.79676 0.00094 0.00000 0.00704 0.00707 0.80383 D75 0.00032 0.00000 0.00000 -0.00005 -0.00005 0.00027 D76 2.09908 0.00000 0.00000 -0.00936 -0.00941 2.08967 D77 -2.15603 0.00034 0.00000 -0.00920 -0.00935 -2.16539 D78 -2.09852 0.00001 0.00000 0.00932 0.00936 -2.08915 D79 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D80 2.02832 0.00035 0.00000 0.00016 0.00006 2.02838 D81 2.15654 -0.00034 0.00000 0.00915 0.00930 2.16584 D82 -2.02788 -0.00034 0.00000 -0.00016 -0.00006 -2.02794 D83 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00019 D84 1.72157 -0.00040 0.00000 0.02543 0.02545 1.74702 D85 -0.46359 0.00052 0.00000 0.01908 0.01934 -0.44425 D86 -2.53249 -0.00023 0.00000 0.02020 0.02029 -2.51219 D87 -1.17313 -0.00265 0.00000 -0.02746 -0.02703 -1.20016 D88 0.58671 0.00322 0.00000 -0.01125 -0.01107 0.57565 D89 -2.95918 -0.00121 0.00000 -0.01848 -0.01833 -2.97751 D90 2.99498 -0.00268 0.00000 -0.01925 -0.01897 2.97602 D91 -1.52836 0.00320 0.00000 -0.00304 -0.00300 -1.53136 D92 1.20893 -0.00123 0.00000 -0.01026 -0.01026 1.19867 D93 0.98976 -0.00238 0.00000 -0.01619 -0.01593 0.97383 D94 2.74960 0.00349 0.00000 0.00002 0.00003 2.74963 D95 -0.79629 -0.00094 0.00000 -0.00720 -0.00723 -0.80352 D96 0.46351 -0.00052 0.00000 -0.01910 -0.01935 0.44416 D97 -1.72174 0.00041 0.00000 -0.02542 -0.02544 -1.74718 D98 2.53236 0.00023 0.00000 -0.02022 -0.02031 2.51204 Item Value Threshold Converged? Maximum Force 0.015343 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121821 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-4.920537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383921 -0.000391 0.350605 2 6 0 -0.689517 -0.695733 -1.003679 3 6 0 -0.689509 0.696115 -1.003195 4 1 0 -2.236228 -0.000825 1.437431 5 1 0 -0.418840 -1.382622 -1.785617 6 1 0 -0.419617 1.383320 -1.785166 7 1 0 -3.445258 -0.000374 0.067732 8 8 0 -1.746870 1.153535 -0.210368 9 8 0 -1.746714 -1.153863 -0.211194 10 6 0 2.072586 -0.702383 -0.677901 11 6 0 2.072312 0.702797 -0.677936 12 6 0 1.134728 1.360216 0.107629 13 6 0 0.709909 0.775935 1.435809 14 6 0 0.710125 -0.775985 1.435814 15 6 0 1.135452 -1.360187 0.107792 16 1 0 2.656842 -1.246099 -1.416234 17 1 0 2.656402 1.246728 -1.416228 18 1 0 0.998570 2.436017 0.006044 19 1 0 1.412995 1.142049 2.201944 20 1 0 1.413132 -1.141871 2.202142 21 1 0 0.999407 -2.435973 0.006040 22 1 0 -0.275481 -1.170278 1.724555 23 1 0 -0.275745 1.169965 1.724727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277848 0.000000 3 C 2.277922 1.391848 0.000000 4 H 1.096815 2.972243 2.972326 0.000000 5 H 3.214895 1.075411 2.237542 3.949721 0.000000 6 H 3.214758 2.237416 1.075440 3.949818 2.765943 7 H 1.098386 3.037359 3.037455 1.826972 3.808506 8 O 1.432505 2.273132 1.398506 2.070570 3.267594 9 O 1.432532 1.398421 2.273184 2.070527 2.072291 10 C 4.627210 2.781257 3.113003 4.851051 2.810153 11 C 4.627135 3.112827 2.780916 4.851121 3.432458 12 C 3.780368 2.964759 2.236694 3.870937 3.677107 13 C 3.369293 3.174161 2.813091 3.046815 4.038691 14 C 3.369325 2.813639 3.174086 3.046617 3.467014 15 C 3.780740 2.237717 2.965326 3.870921 2.449760 16 H 5.484779 3.416317 3.891126 5.799676 3.100790 17 H 5.484693 3.890825 3.415976 5.799792 4.062886 18 H 4.182829 3.698248 2.625916 4.295461 4.449843 19 H 4.375980 4.251355 3.859054 3.899676 5.062630 20 H 4.375932 3.859723 4.251292 3.899308 4.395032 21 H 4.183025 2.626868 3.698780 4.295132 2.516149 22 H 2.775229 2.799979 3.330986 2.300997 3.519510 23 H 2.775311 3.331101 2.799517 2.301474 4.342660 6 7 8 9 10 6 H 0.000000 7 H 3.808194 0.000000 8 O 2.072291 2.072044 0.000000 9 O 3.267395 2.072049 2.307398 0.000000 10 C 3.433260 5.612075 4.272150 3.874107 0.000000 11 C 2.810477 5.611955 3.874008 4.272000 1.405180 12 C 2.449325 4.777977 2.906449 3.837310 2.398114 13 C 3.466904 4.442938 2.981316 3.531534 2.917205 14 C 4.039014 4.443020 3.531259 2.981859 2.515852 15 C 3.678092 4.778451 3.837682 2.907095 1.388611 16 H 4.063810 6.402312 5.158007 4.566391 1.087252 17 H 3.101075 6.402160 4.566354 5.157749 2.164486 18 H 2.515524 5.068275 3.037933 4.524490 3.386864 19 H 4.394739 5.427947 3.975441 4.591101 3.482887 20 H 5.063022 5.427953 4.590720 3.976048 2.987085 21 H 4.450736 5.068628 4.524759 3.038450 2.150540 22 H 4.342785 3.763140 3.362889 2.431444 3.391776 23 H 3.519314 3.763128 2.430858 3.363289 3.846163 11 12 13 14 15 11 C 0.000000 12 C 1.388659 0.000000 13 C 2.515831 1.511925 0.000000 14 C 2.917239 2.551023 1.551920 0.000000 15 C 2.398119 2.720403 2.551025 1.511898 0.000000 16 H 2.164475 3.381104 4.001664 3.484952 2.156455 17 H 1.087244 2.156505 3.484910 4.001688 3.381114 18 H 2.150535 1.089131 2.209848 3.527663 3.800034 19 H 2.986863 2.123955 1.102422 2.181705 3.274704 20 H 3.483126 3.274895 2.181690 1.102429 2.123928 21 H 3.386861 3.799959 3.527663 2.209864 1.089118 22 H 3.846102 3.317610 2.200480 1.100117 2.154233 23 H 3.391814 2.154214 1.100112 2.200485 3.317774 16 17 18 19 20 16 H 0.000000 17 H 2.492827 0.000000 18 H 4.281439 2.487102 0.000000 19 H 4.510168 3.827295 2.582262 0.000000 20 H 3.827574 4.510402 4.218530 2.283920 0.000000 21 H 2.487118 4.281444 4.871991 4.218447 2.582389 22 H 4.297537 4.929744 4.193072 2.902707 1.755082 23 H 4.929814 4.297555 2.486089 1.755095 2.902554 21 22 23 21 H 0.000000 22 H 2.486085 0.000000 23 H 4.193172 2.340243 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 -2.373158 -0.000269 0.384239 2 6 0 -0.698440 -0.695733 -0.994254 3 6 0 -0.698364 0.696115 -0.993819 4 1 0 -2.209846 -0.000672 1.468828 5 1 0 -0.439070 -1.382662 -1.779980 6 1 0 -0.439718 1.383281 -1.779616 7 1 0 -3.438453 -0.000214 0.116662 8 8 0 -1.744191 1.153610 -0.185880 9 8 0 -1.744149 -1.153789 -0.186627 10 6 0 2.068063 -0.702497 -0.708241 11 6 0 2.067850 0.702683 -0.708321 12 6 0 1.141692 1.360172 0.090626 13 6 0 0.735997 0.775956 1.424800 14 6 0 0.736144 -0.775964 1.424856 15 6 0 1.142298 -1.360231 0.090874 16 1 0 2.641613 -1.246264 -1.454883 17 1 0 2.641284 1.246563 -1.454958 18 1 0 1.004135 2.435976 -0.009028 19 1 0 1.450047 1.142065 2.180729 20 1 0 1.450086 -1.141855 2.181005 21 1 0 1.004756 -2.436015 -0.008873 22 1 0 -0.245224 -1.170203 1.727759 23 1 0 -0.245382 1.170040 1.727853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062742 1.0592546 0.9900179 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 656.3038053747 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000020 -0.006231 0.000020 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) = -500.486810426 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007257665 0.000000197 -0.007843421 2 6 0.000823672 -0.009571158 0.009141789 3 6 0.000812937 0.009564117 0.009120006 4 1 -0.003964057 0.000004601 0.000142288 5 1 -0.001634936 0.002792099 -0.004260635 6 1 -0.001632030 -0.002792959 -0.004251285 7 1 -0.000423361 -0.000001720 0.003743734 8 8 -0.004065391 -0.005750828 -0.001404295 9 8 -0.004070702 0.005750165 -0.001397190 10 6 0.008259390 0.006062272 0.001185437 11 6 0.008266788 -0.006052002 0.001193876 12 6 -0.008644757 -0.000581680 -0.003667864 13 6 0.000210405 0.002878273 0.004858805 14 6 0.000211902 -0.002875549 0.004861401 15 6 -0.008662432 0.000585996 -0.003675919 16 1 -0.000580769 -0.000240900 -0.001143899 17 1 -0.000580601 0.000240656 -0.001147362 18 1 0.002391772 0.000224372 0.000484553 19 1 -0.001509352 -0.000581576 -0.001410004 20 1 -0.001512989 0.000580471 -0.001407259 21 1 0.002396458 -0.000230976 0.000485301 22 1 0.003325253 -0.000542294 -0.001806541 23 1 0.003325134 0.000538422 -0.001801517 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571158 RMS 0.004106450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764412 RMS 0.001410223 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18898 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29836 0.30384 Eigenvalues --- 0.31001 0.32082 0.33288 0.33985 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40715 0.40996 0.43291 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55597 0.55562 -0.18269 0.18261 0.14316 D23 R5 D19 D15 D64 1 -0.14303 -0.13455 -0.11438 0.11435 -0.11016 RFO step: Lambda0=7.686642389D-04 Lambda=-3.69565127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754805 RMS(Int)= 0.00035408 Iteration 2 RMS(Cart)= 0.00034795 RMS(Int)= 0.00016703 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R2 2.07565 -0.00056 0.00000 0.00032 0.00032 2.07596 R3 2.70704 -0.00402 0.00000 -0.01495 -0.01506 2.69198 R4 2.70709 -0.00402 0.00000 -0.01499 -0.01510 2.69199 R5 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62246 R6 2.03223 0.00090 0.00000 0.00293 0.00293 2.03517 R7 2.64263 -0.00220 0.00000 -0.01140 -0.01140 2.63124 R8 4.22867 0.00083 0.00000 0.12778 0.12792 4.35659 R9 2.03229 0.00090 0.00000 0.00288 0.00288 2.03517 R10 2.64279 -0.00220 0.00000 -0.01153 -0.01153 2.63127 R11 4.22674 0.00084 0.00000 0.12907 0.12921 4.35595 R12 4.34825 0.00153 0.00000 0.07410 0.07409 4.42235 R13 4.34916 0.00153 0.00000 0.07395 0.07395 4.42311 R14 2.65541 -0.00455 0.00000 0.00382 0.00355 2.65895 R15 2.62409 0.00576 0.00000 -0.00470 -0.00483 2.61926 R16 2.05461 0.00059 0.00000 0.00190 0.00190 2.05651 R17 2.62419 0.00576 0.00000 -0.00479 -0.00492 2.61927 R18 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R19 2.85712 0.00125 0.00000 0.00506 0.00511 2.86223 R20 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R21 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R22 2.08327 -0.00214 0.00000 -0.00674 -0.00674 2.07653 R23 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07046 R24 2.85707 0.00125 0.00000 0.00511 0.00516 2.86223 R25 2.08329 -0.00214 0.00000 -0.00676 -0.00676 2.07653 R26 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R27 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 A1 1.96633 -0.00221 0.00000 -0.04336 -0.04333 1.92301 A2 1.90548 -0.00011 0.00000 0.01087 0.01092 1.91640 A3 1.90539 -0.00011 0.00000 0.01094 0.01099 1.91638 A4 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A5 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A6 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A7 2.26396 -0.00236 0.00000 -0.03667 -0.03649 2.22747 A8 1.90436 -0.00096 0.00000 -0.00069 -0.00093 1.90343 A9 1.87209 -0.00033 0.00000 -0.00641 -0.00639 1.86570 A10 1.97478 0.00161 0.00000 0.02147 0.02097 1.99575 A11 1.53701 0.00144 0.00000 0.00850 0.00800 1.54502 A12 1.81089 0.00234 0.00000 0.03148 0.03141 1.84230 A13 2.26367 -0.00235 0.00000 -0.03642 -0.03624 2.22742 A14 1.90421 -0.00096 0.00000 -0.00058 -0.00081 1.90340 A15 1.87244 -0.00033 0.00000 -0.00665 -0.00664 1.86580 A16 1.97463 0.00161 0.00000 0.02154 0.02106 1.99570 A17 1.53750 0.00144 0.00000 0.00809 0.00758 1.54508 A18 1.81108 0.00234 0.00000 0.03134 0.03126 1.84235 A19 1.81171 -0.00015 0.00000 -0.00300 -0.00299 1.80872 A20 1.81131 -0.00015 0.00000 -0.00280 -0.00279 1.80852 A21 1.06683 -0.00019 0.00000 -0.00789 -0.00797 1.05886 A22 1.87000 0.00008 0.00000 -0.00302 -0.00318 1.86682 A23 1.86997 0.00008 0.00000 -0.00301 -0.00316 1.86681 A24 2.06416 -0.00014 0.00000 0.00344 0.00332 2.06748 A25 2.09459 0.00001 0.00000 -0.00351 -0.00379 2.09080 A26 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A27 2.06410 -0.00015 0.00000 0.00350 0.00337 2.06747 A28 2.09462 0.00001 0.00000 -0.00355 -0.00383 2.09080 A29 2.10599 -0.00008 0.00000 -0.00660 -0.00683 2.09917 A30 1.70031 0.00292 0.00000 0.02245 0.02232 1.72264 A31 1.66330 -0.00130 0.00000 -0.02550 -0.02546 1.63785 A32 1.71630 0.00019 0.00000 0.01636 0.01659 1.73289 A33 2.09868 -0.00030 0.00000 0.00101 0.00125 2.09993 A34 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08146 A35 2.01366 0.00020 0.00000 0.00485 0.00495 2.01861 A36 1.96753 -0.00039 0.00000 -0.00011 -0.00030 1.96724 A37 1.87859 0.00009 0.00000 -0.00032 -0.00036 1.87824 A38 1.92201 -0.00001 0.00000 -0.00741 -0.00716 1.91485 A39 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A40 1.93724 0.00030 0.00000 0.01023 0.01009 1.94733 A41 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A42 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A43 1.90920 0.00015 0.00000 -0.00229 -0.00213 1.90707 A44 1.93723 0.00030 0.00000 0.01025 0.01011 1.94734 A45 1.87858 0.00009 0.00000 -0.00029 -0.00032 1.87826 A46 1.92207 -0.00001 0.00000 -0.00748 -0.00723 1.91483 A47 1.84410 -0.00013 0.00000 -0.00039 -0.00045 1.84365 A48 1.69985 0.00292 0.00000 0.02274 0.02262 1.72246 A49 1.66305 -0.00130 0.00000 -0.02532 -0.02528 1.63777 A50 1.71633 0.00018 0.00000 0.01645 0.01668 1.73301 A51 2.09880 -0.00030 0.00000 0.00093 0.00116 2.09996 A52 2.09365 -0.00069 0.00000 -0.01174 -0.01217 2.08147 A53 2.01374 0.00020 0.00000 0.00478 0.00489 2.01862 A54 2.15139 0.00000 0.00000 0.00518 0.00500 2.15640 A55 2.15103 0.00000 0.00000 0.00526 0.00508 2.15611 D1 2.59078 0.00012 0.00000 0.00447 0.00451 2.59528 D2 -2.59033 -0.00012 0.00000 -0.00461 -0.00465 -2.59498 D3 -1.57183 -0.00082 0.00000 -0.00373 -0.00370 -1.57552 D4 -0.46975 -0.00106 0.00000 -0.01281 -0.01285 -0.48260 D5 0.47029 0.00106 0.00000 0.01259 0.01264 0.48293 D6 1.57237 0.00082 0.00000 0.00351 0.00348 1.57585 D7 1.98469 -0.00028 0.00000 -0.02225 -0.02227 1.96242 D8 -2.14166 -0.00278 0.00000 -0.06243 -0.06250 -2.20416 D9 -0.07810 -0.00103 0.00000 -0.04296 -0.04313 -0.12123 D10 -1.98479 0.00028 0.00000 0.02237 0.02239 -1.96240 D11 2.14164 0.00278 0.00000 0.06249 0.06256 2.20420 D12 0.07806 0.00103 0.00000 0.04304 0.04320 0.12127 D13 0.00111 0.00000 0.00000 -0.00081 -0.00080 0.00031 D14 2.54743 -0.00262 0.00000 -0.02053 -0.02038 2.52705 D15 -1.78431 -0.00053 0.00000 0.01223 0.01219 -1.77212 D16 -2.54639 0.00262 0.00000 0.01984 0.01970 -2.52668 D17 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D18 1.95138 0.00209 0.00000 0.03288 0.03270 1.98407 D19 1.78568 0.00052 0.00000 -0.01314 -0.01310 1.77259 D20 -1.95118 -0.00210 0.00000 -0.03286 -0.03268 -1.98386 D21 0.00026 0.00000 0.00000 -0.00010 -0.00011 0.00016 D22 -0.04890 -0.00057 0.00000 -0.02690 -0.02692 -0.07582 D23 -2.70316 0.00289 0.00000 0.01031 0.01083 -2.69232 D24 1.94234 -0.00021 0.00000 -0.01911 -0.01903 1.92331 D25 -0.99995 0.00105 0.00000 0.01184 0.01170 -0.98825 D26 1.12028 0.00101 0.00000 0.01178 0.01155 1.13183 D27 -3.12692 0.00098 0.00000 0.01428 0.01395 -3.11298 D28 1.29033 -0.00100 0.00000 -0.02565 -0.02570 1.26463 D29 -2.87262 -0.00103 0.00000 -0.02571 -0.02586 -2.89848 D30 -0.83665 -0.00107 0.00000 -0.02322 -0.02346 -0.86010 D31 -3.01420 0.00118 0.00000 0.00081 0.00090 -3.01330 D32 -0.89397 0.00115 0.00000 0.00075 0.00074 -0.89322 D33 1.14201 0.00112 0.00000 0.00325 0.00314 1.14515 D34 0.04901 0.00057 0.00000 0.02671 0.02673 0.07573 D35 2.70224 -0.00289 0.00000 -0.00972 -0.01022 2.69202 D36 -1.94267 0.00021 0.00000 0.01921 0.01913 -1.92354 D37 0.99950 -0.00104 0.00000 -0.01167 -0.01153 0.98797 D38 -1.12075 -0.00101 0.00000 -0.01160 -0.01137 -1.13212 D39 3.12648 -0.00097 0.00000 -0.01411 -0.01378 3.11270 D40 -1.29073 0.00100 0.00000 0.02578 0.02583 -1.26490 D41 2.87220 0.00103 0.00000 0.02585 0.02599 2.89819 D42 0.83626 0.00107 0.00000 0.02334 0.02357 0.85983 D43 3.01381 -0.00118 0.00000 -0.00067 -0.00075 3.01306 D44 0.89356 -0.00115 0.00000 -0.00060 -0.00059 0.89297 D45 -1.14239 -0.00111 0.00000 -0.00311 -0.00300 -1.14539 D46 1.23124 0.00048 0.00000 0.02864 0.02864 1.25988 D47 -0.48468 0.00060 0.00000 0.03162 0.03161 -0.45308 D48 -1.23190 -0.00047 0.00000 -0.02831 -0.02831 -1.26022 D49 0.48470 -0.00060 0.00000 -0.03164 -0.03162 0.45308 D50 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00003 D51 -2.93785 0.00118 0.00000 0.03718 0.03734 -2.90051 D52 2.93760 -0.00118 0.00000 -0.03693 -0.03710 2.90051 D53 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00002 D54 1.14840 -0.00144 0.00000 -0.00809 -0.00821 1.14019 D55 -0.60666 -0.00163 0.00000 0.00757 0.00745 -0.59921 D56 2.96526 0.00042 0.00000 0.02243 0.02214 2.98740 D57 -1.78798 -0.00026 0.00000 0.02885 0.02883 -1.75915 D58 2.74014 -0.00045 0.00000 0.04452 0.04450 2.78463 D59 0.02887 0.00160 0.00000 0.05937 0.05918 0.08806 D60 -1.14858 0.00144 0.00000 0.00819 0.00831 -1.14028 D61 0.60704 0.00163 0.00000 -0.00785 -0.00773 0.59932 D62 -2.96567 -0.00042 0.00000 -0.02205 -0.02177 -2.98744 D63 1.78772 0.00026 0.00000 -0.02872 -0.02871 1.75902 D64 -2.73984 0.00045 0.00000 -0.04476 -0.04474 -2.78458 D65 -0.02936 -0.00160 0.00000 -0.05897 -0.05879 -0.08815 D66 1.20034 0.00110 0.00000 0.01958 0.01936 1.21970 D67 -2.97581 0.00111 0.00000 0.01641 0.01626 -2.95955 D68 -0.97360 0.00100 0.00000 0.01191 0.01183 -0.96177 D69 -0.57614 -0.00147 0.00000 0.00860 0.00848 -0.56767 D70 1.53089 -0.00146 0.00000 0.00543 0.00538 1.53627 D71 -2.75008 -0.00157 0.00000 0.00093 0.00095 -2.74913 D72 2.97777 0.00069 0.00000 0.02605 0.02604 3.00381 D73 -1.19838 0.00070 0.00000 0.02288 0.02294 -1.17544 D74 0.80383 0.00059 0.00000 0.01839 0.01851 0.82234 D75 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00013 D76 2.08967 -0.00004 0.00000 -0.00215 -0.00220 2.08747 D77 -2.16539 0.00007 0.00000 0.00195 0.00186 -2.16352 D78 -2.08915 0.00004 0.00000 0.00191 0.00195 -2.08720 D79 0.00025 0.00000 0.00000 -0.00010 -0.00010 0.00015 D80 2.02838 0.00011 0.00000 0.00401 0.00396 2.03234 D81 2.16584 -0.00007 0.00000 -0.00216 -0.00207 2.16377 D82 -2.02794 -0.00011 0.00000 -0.00417 -0.00413 -2.03206 D83 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00012 D84 1.74702 0.00017 0.00000 0.02746 0.02750 1.77452 D85 -0.44425 0.00046 0.00000 0.02563 0.02586 -0.41838 D86 -2.51219 0.00020 0.00000 0.02323 0.02335 -2.48885 D87 -1.20016 -0.00110 0.00000 -0.01973 -0.01951 -1.21967 D88 0.57565 0.00147 0.00000 -0.00831 -0.00819 0.56745 D89 -2.97751 -0.00069 0.00000 -0.02638 -0.02637 -3.00388 D90 2.97602 -0.00111 0.00000 -0.01659 -0.01645 2.95957 D91 -1.53136 0.00146 0.00000 -0.00518 -0.00513 -1.53649 D92 1.19867 -0.00070 0.00000 -0.02325 -0.02331 1.17536 D93 0.97383 -0.00100 0.00000 -0.01209 -0.01201 0.96181 D94 2.74963 0.00157 0.00000 -0.00068 -0.00070 2.74893 D95 -0.80352 -0.00059 0.00000 -0.01875 -0.01887 -0.82240 D96 0.44416 -0.00046 0.00000 -0.02558 -0.02581 0.41835 D97 -1.74718 -0.00017 0.00000 -0.02736 -0.02740 -1.77457 D98 2.51204 -0.00020 0.00000 -0.02314 -0.02326 2.48879 Item Value Threshold Converged? Maximum Force 0.005764 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118130 0.001800 NO RMS Displacement 0.027507 0.001200 NO Predicted change in Energy=-1.626962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415132 -0.000408 0.342269 2 6 0 -0.731417 -0.693808 -1.002946 3 6 0 -0.731558 0.693939 -1.002662 4 1 0 -2.262814 -0.000669 1.429431 5 1 0 -0.454916 -1.351084 -1.810032 6 1 0 -0.455428 1.351564 -1.809590 7 1 0 -3.488856 -0.000453 0.110030 8 8 0 -1.797973 1.148294 -0.231225 9 8 0 -1.797763 -1.148731 -0.231777 10 6 0 2.111637 -0.703266 -0.658617 11 6 0 2.111423 0.703791 -0.658577 12 6 0 1.169767 1.364091 0.115014 13 6 0 0.721181 0.779127 1.438150 14 6 0 0.721340 -0.779130 1.438079 15 6 0 1.170207 -1.363904 0.114956 16 1 0 2.677189 -1.243897 -1.415041 17 1 0 2.676793 1.244631 -1.414986 18 1 0 1.061082 2.443084 0.015407 19 1 0 1.410849 1.141769 2.212958 20 1 0 1.410968 -1.141690 2.212962 21 1 0 1.061815 -2.442918 0.015267 22 1 0 -0.261712 -1.182117 1.705723 23 1 0 -0.261925 1.181878 1.705953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263913 0.000000 3 C 2.263930 1.387747 0.000000 4 H 1.097780 2.956700 2.956738 0.000000 5 H 3.209232 1.076964 2.215964 3.947940 0.000000 6 H 3.209169 2.215941 1.076965 3.947966 2.702649 7 H 1.098553 3.053347 3.053352 1.801111 3.836096 8 O 1.424534 2.264164 1.392406 2.072190 3.247049 9 O 1.424542 1.392390 2.264175 2.072180 2.082084 10 C 4.689075 2.863845 3.186582 4.897898 2.886628 11 C 4.689060 3.186473 2.863744 4.897957 3.483454 12 C 3.842525 3.016503 2.305068 3.920825 3.703725 13 C 3.412490 3.199771 2.841702 3.084215 4.058533 14 C 3.412428 2.841899 3.199697 3.084032 3.501562 15 C 3.842584 2.305409 3.016703 3.920700 2.519279 16 H 5.528665 3.477214 3.942692 5.834403 3.158733 17 H 5.528632 3.942490 3.477086 5.834483 4.086735 18 H 4.261637 3.753690 2.703614 4.361155 4.475063 19 H 4.409328 4.277930 3.889815 3.926178 5.087223 20 H 4.409201 3.890048 4.277871 3.925878 4.439577 21 H 4.261683 2.704039 3.753963 4.360917 2.612334 22 H 2.809388 2.792124 3.328015 2.340206 3.525111 23 H 2.809580 3.328177 2.791995 2.340607 4.337660 6 7 8 9 10 6 H 0.000000 7 H 3.835959 0.000000 8 O 2.082062 2.072477 0.000000 9 O 3.246973 2.072480 2.297025 0.000000 10 C 3.483804 5.696516 4.346952 3.957782 0.000000 11 C 2.886722 5.696476 3.957726 4.346922 1.407056 12 C 2.519031 4.854356 2.995652 3.903943 2.399915 13 C 3.501415 4.482864 3.044542 3.584742 2.920153 14 C 4.058571 4.482835 3.584478 3.044816 2.516906 15 C 3.704097 4.854472 3.903982 2.995892 1.386055 16 H 4.087221 6.472412 5.210670 4.629726 1.088259 17 H 3.158790 6.472337 4.629698 5.210549 2.164671 18 H 2.611863 5.165439 3.148254 4.597306 3.384892 19 H 4.439357 5.452897 4.033685 4.638783 3.484423 20 H 5.087305 5.452800 4.638468 4.033949 2.988163 21 H 4.475514 5.165581 4.597385 3.148513 2.140710 22 H 4.337568 3.789067 3.397452 2.472746 3.384108 23 H 3.524951 3.789191 2.472495 3.397843 3.844315 11 12 13 14 15 11 C 0.000000 12 C 1.386058 0.000000 13 C 2.516886 1.514629 0.000000 14 C 2.920163 2.558317 1.558258 0.000000 15 C 2.399917 2.727996 2.558330 1.514628 0.000000 16 H 2.164674 3.378609 4.007405 3.490222 2.150880 17 H 1.088259 2.150884 3.490200 4.007417 3.378606 18 H 2.140704 1.089017 2.215509 3.538656 3.809853 19 H 2.988033 2.123420 1.098853 2.183051 3.276877 20 H 3.484562 3.276966 2.183044 1.098853 2.123435 21 H 3.384896 3.809846 3.538673 2.215515 1.089017 22 H 3.844259 3.326058 2.210012 1.095638 2.148018 23 H 3.384132 2.148029 1.095639 2.210005 3.326152 16 17 18 19 20 16 H 0.000000 17 H 2.488528 0.000000 18 H 4.272214 2.468367 0.000000 19 H 4.522985 3.843849 2.577787 0.000000 20 H 3.843978 4.523146 4.219274 2.283459 0.000000 21 H 2.468373 4.272213 4.886002 4.219201 2.577783 22 H 4.287204 4.925723 4.212960 2.907781 1.748366 23 H 4.925787 4.287221 2.489765 1.748380 2.907679 21 22 23 21 H 0.000000 22 H 2.489776 0.000000 23 H 4.213058 2.363995 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 -2.394049 -0.000066 0.407765 2 6 0 -0.747814 -0.693863 -0.982867 3 6 0 -0.747790 0.693884 -0.982789 4 1 0 -2.212070 -0.000184 1.490357 5 1 0 -0.493552 -1.351291 -1.797110 6 1 0 -0.493746 1.351358 -1.797064 7 1 0 -3.473721 -0.000020 0.204963 8 8 0 -1.792668 1.148479 -0.182559 9 8 0 -1.792732 -1.148547 -0.182768 10 6 0 2.103590 -0.703602 -0.716381 11 6 0 2.103535 0.703455 -0.716549 12 6 0 1.183452 1.363980 0.082394 13 6 0 0.771136 0.779265 1.417386 14 6 0 0.771118 -0.778993 1.417547 15 6 0 1.183583 -1.364016 0.082737 16 1 0 2.648192 -1.244411 -1.487900 17 1 0 2.648079 1.244117 -1.488211 18 1 0 1.072206 2.442971 -0.014369 19 1 0 1.481767 1.141941 2.172997 20 1 0 1.481628 -1.141518 2.173344 21 1 0 1.072384 -2.443032 -0.013788 22 1 0 -0.204296 -1.181824 1.712024 23 1 0 -0.204236 1.182171 1.711902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097310 1.0248033 0.9593974 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 652.1176257188 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000064 -0.005298 0.000029 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) = -500.488546423 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000131697 -0.000001372 -0.000641403 2 6 0.000533621 -0.001380414 0.001110796 3 6 0.000534949 0.001378350 0.001108187 4 1 -0.000257498 0.000001751 0.000347314 5 1 -0.000291223 0.000357412 -0.000551738 6 1 -0.000288744 -0.000357475 -0.000554221 7 1 -0.000049806 -0.000000709 0.000215793 8 8 -0.001354975 -0.000041184 -0.000358351 9 8 -0.001351608 0.000040890 -0.000355317 10 6 0.001317147 0.000250993 0.000001656 11 6 0.001324590 -0.000251340 -0.000005701 12 6 -0.000993607 0.000062698 -0.000511190 13 6 0.000471638 -0.000037378 0.000449841 14 6 0.000471345 0.000035817 0.000447144 15 6 -0.000989445 -0.000057036 -0.000516028 16 1 0.000001440 0.000008957 -0.000053783 17 1 0.000001912 -0.000008887 -0.000053187 18 1 0.000299081 0.000082441 0.000330839 19 1 -0.000005585 -0.000012926 0.000042160 20 1 -0.000005032 0.000011758 0.000041895 21 1 0.000297042 -0.000081766 0.000329084 22 1 0.000232467 -0.000223902 -0.000411745 23 1 0.000233987 0.000223324 -0.000412045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380414 RMS 0.000543635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015925 RMS 0.000249171 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 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15483 0.16226 Eigenvalues --- 0.16912 0.18887 0.23044 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40707 0.40979 0.43201 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D35 1 -0.55818 -0.55802 -0.17998 0.17996 -0.14542 D23 R5 D15 D19 D55 1 0.14542 0.13255 -0.11204 0.11193 -0.10535 RFO step: Lambda0=3.120378004D-06 Lambda=-2.24359256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854547 RMS(Int)= 0.00007500 Iteration 2 RMS(Cart)= 0.00006697 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 0.00027 0.00000 0.00175 0.00178 2.07628 R2 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07510 R3 2.69198 -0.00013 0.00000 0.00081 0.00077 2.69275 R4 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R5 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R7 2.63124 0.00053 0.00000 0.00106 0.00113 2.63236 R8 4.35659 0.00064 0.00000 0.02304 0.02306 4.37966 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03574 R10 2.63127 0.00053 0.00000 0.00101 0.00108 2.63234 R11 4.35595 0.00064 0.00000 0.02377 0.02380 4.37975 R12 4.42235 0.00052 0.00000 0.00111 0.00109 4.42344 R13 4.42311 0.00052 0.00000 0.00039 0.00037 4.42348 R14 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R15 2.61926 0.00101 0.00000 0.00047 0.00047 2.61974 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.61927 0.00102 0.00000 0.00046 0.00045 2.61973 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.86223 0.00009 0.00000 0.00073 0.00070 2.86294 R20 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R21 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07022 R24 2.86223 0.00009 0.00000 0.00075 0.00072 2.86295 R25 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R26 2.07046 0.00016 0.00000 -0.00020 -0.00024 2.07021 R27 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 A1 1.92301 0.00018 0.00000 -0.00304 -0.00310 1.91991 A2 1.91640 -0.00023 0.00000 0.00257 0.00268 1.91909 A3 1.91638 -0.00023 0.00000 0.00260 0.00271 1.91909 A4 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A5 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A6 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A7 2.22747 -0.00024 0.00000 -0.00801 -0.00801 2.21946 A8 1.90343 -0.00017 0.00000 -0.00083 -0.00094 1.90248 A9 1.86570 -0.00010 0.00000 -0.00137 -0.00138 1.86432 A10 1.99575 0.00010 0.00000 -0.00081 -0.00087 1.99488 A11 1.54502 0.00016 0.00000 0.00008 0.00004 1.54506 A12 1.84230 0.00054 0.00000 0.01949 0.01952 1.86182 A13 2.22742 -0.00024 0.00000 -0.00792 -0.00792 2.21950 A14 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A15 1.86580 -0.00010 0.00000 -0.00151 -0.00152 1.86429 A16 1.99570 0.00010 0.00000 -0.00073 -0.00079 1.99490 A17 1.54508 0.00016 0.00000 -0.00010 -0.00014 1.54494 A18 1.84235 0.00054 0.00000 0.01943 0.01946 1.86181 A19 1.80872 0.00013 0.00000 0.01393 0.01389 1.82261 A20 1.80852 0.00013 0.00000 0.01407 0.01403 1.82255 A21 1.05886 -0.00018 0.00000 0.00239 0.00238 1.06124 A22 1.86682 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A23 1.86681 -0.00004 0.00000 -0.00113 -0.00134 1.86547 A24 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A25 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A26 2.09916 0.00007 0.00000 0.00010 0.00010 2.09926 A27 2.06747 -0.00011 0.00000 0.00028 0.00027 2.06775 A28 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A29 2.09917 0.00008 0.00000 0.00009 0.00009 2.09925 A30 1.72264 0.00058 0.00000 0.00430 0.00431 1.72695 A31 1.63785 -0.00025 0.00000 -0.00370 -0.00372 1.63413 A32 1.73289 0.00002 0.00000 0.00636 0.00636 1.73925 A33 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A34 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A35 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A36 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A37 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87986 A38 1.91485 0.00000 0.00000 -0.00495 -0.00498 1.90987 A39 1.90709 0.00000 0.00000 0.00005 0.00004 1.90713 A40 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A41 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A42 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A43 1.90707 0.00000 0.00000 0.00007 0.00005 1.90713 A44 1.94734 -0.00006 0.00000 0.00251 0.00251 1.94985 A45 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87985 A46 1.91483 0.00000 0.00000 -0.00495 -0.00497 1.90986 A47 1.84365 0.00003 0.00000 0.00030 0.00031 1.84396 A48 1.72246 0.00058 0.00000 0.00449 0.00450 1.72696 A49 1.63777 -0.00025 0.00000 -0.00359 -0.00360 1.63417 A50 1.73301 0.00002 0.00000 0.00632 0.00631 1.73932 A51 2.09996 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A52 2.08147 -0.00005 0.00000 -0.00069 -0.00072 2.08075 A53 2.01862 0.00000 0.00000 -0.00185 -0.00184 2.01678 A54 2.15640 0.00021 0.00000 -0.00157 -0.00160 2.15479 A55 2.15611 0.00021 0.00000 -0.00129 -0.00132 2.15479 D1 2.59528 0.00007 0.00000 -0.00343 -0.00349 2.59179 D2 -2.59498 -0.00007 0.00000 0.00319 0.00325 -2.59173 D3 -1.57552 -0.00002 0.00000 -0.00399 -0.00398 -1.57951 D4 -0.48260 -0.00017 0.00000 0.00263 0.00276 -0.47985 D5 0.48293 0.00017 0.00000 -0.00290 -0.00303 0.47990 D6 1.57585 0.00002 0.00000 0.00371 0.00371 1.57956 D7 1.96242 -0.00043 0.00000 -0.03443 -0.03439 1.92803 D8 -2.20416 -0.00038 0.00000 -0.03670 -0.03664 -2.24080 D9 -0.12123 -0.00025 0.00000 -0.03804 -0.03806 -0.15929 D10 -1.96240 0.00043 0.00000 0.03444 0.03440 -1.92800 D11 2.20420 0.00038 0.00000 0.03668 0.03663 2.24082 D12 0.12127 0.00025 0.00000 0.03803 0.03805 0.15932 D13 0.00031 0.00000 0.00000 -0.00045 -0.00045 -0.00014 D14 2.52705 -0.00050 0.00000 -0.01678 -0.01678 2.51027 D15 -1.77212 -0.00001 0.00000 0.00467 0.00468 -1.76744 D16 -2.52668 0.00050 0.00000 0.01632 0.01631 -2.51037 D17 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D18 1.98407 0.00049 0.00000 0.02144 0.02145 2.00552 D19 1.77259 0.00001 0.00000 -0.00525 -0.00526 1.76732 D20 -1.98386 -0.00049 0.00000 -0.02158 -0.02159 -2.00545 D21 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D22 -0.07582 -0.00013 0.00000 -0.02375 -0.02376 -0.09958 D23 -2.69232 0.00041 0.00000 -0.00662 -0.00659 -2.69891 D24 1.92331 -0.00006 0.00000 -0.01584 -0.01579 1.90753 D25 -0.98825 0.00011 0.00000 0.00189 0.00189 -0.98635 D26 1.13183 0.00004 0.00000 0.00123 0.00122 1.13305 D27 -3.11298 -0.00001 0.00000 -0.00045 -0.00047 -3.11344 D28 1.26463 -0.00010 0.00000 -0.00691 -0.00692 1.25771 D29 -2.89848 -0.00017 0.00000 -0.00758 -0.00759 -2.90607 D30 -0.86010 -0.00022 0.00000 -0.00925 -0.00928 -0.86938 D31 -3.01330 0.00010 0.00000 -0.00577 -0.00575 -3.01906 D32 -0.89322 0.00003 0.00000 -0.00643 -0.00643 -0.89965 D33 1.14515 -0.00002 0.00000 -0.00811 -0.00811 1.13704 D34 0.07573 0.00013 0.00000 0.02377 0.02378 0.09951 D35 2.69202 -0.00041 0.00000 0.00702 0.00698 2.69900 D36 -1.92354 0.00006 0.00000 0.01603 0.01597 -1.90756 D37 0.98797 -0.00011 0.00000 -0.00167 -0.00167 0.98630 D38 -1.13212 -0.00004 0.00000 -0.00101 -0.00100 -1.13312 D39 3.11270 0.00001 0.00000 0.00066 0.00067 3.11337 D40 -1.26490 0.00010 0.00000 0.00714 0.00714 -1.25776 D41 2.89819 0.00018 0.00000 0.00780 0.00781 2.90601 D42 0.85983 0.00023 0.00000 0.00946 0.00949 0.86931 D43 3.01306 -0.00010 0.00000 0.00597 0.00595 3.01901 D44 0.89297 -0.00003 0.00000 0.00663 0.00662 0.89960 D45 -1.14539 0.00002 0.00000 0.00829 0.00830 -1.13710 D46 1.25988 0.00019 0.00000 0.01606 0.01607 1.27595 D47 -0.45308 0.00014 0.00000 0.00678 0.00676 -0.44632 D48 -1.26022 -0.00019 0.00000 -0.01585 -0.01586 -1.27607 D49 0.45308 -0.00014 0.00000 -0.00682 -0.00679 0.44628 D50 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D51 -2.90051 0.00009 0.00000 0.00131 0.00131 -2.89920 D52 2.90051 -0.00009 0.00000 -0.00126 -0.00126 2.89925 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13893 D55 -0.59921 -0.00025 0.00000 0.00038 0.00038 -0.59883 D56 2.98740 0.00015 0.00000 0.00885 0.00884 2.99624 D57 -1.75915 -0.00012 0.00000 0.00017 0.00016 -1.75899 D58 2.78463 -0.00015 0.00000 0.00180 0.00181 2.78645 D59 0.08806 0.00025 0.00000 0.01027 0.01027 0.09833 D60 -1.14028 0.00022 0.00000 0.00132 0.00133 -1.13895 D61 0.59932 0.00025 0.00000 -0.00055 -0.00056 0.59876 D62 -2.98744 -0.00015 0.00000 -0.00873 -0.00872 -2.99616 D63 1.75902 0.00012 0.00000 -0.00004 -0.00003 1.75898 D64 -2.78458 0.00015 0.00000 -0.00191 -0.00192 -2.78650 D65 -0.08815 -0.00025 0.00000 -0.01009 -0.01009 -0.09823 D66 1.21970 0.00022 0.00000 0.00321 0.00322 1.22292 D67 -2.95955 0.00023 0.00000 0.00467 0.00468 -2.95486 D68 -0.96177 0.00025 0.00000 0.00332 0.00334 -0.95843 D69 -0.56767 -0.00029 0.00000 0.00054 0.00055 -0.56712 D70 1.53627 -0.00027 0.00000 0.00201 0.00201 1.53828 D71 -2.74913 -0.00025 0.00000 0.00065 0.00066 -2.74847 D72 3.00381 0.00011 0.00000 0.00817 0.00817 3.01198 D73 -1.17544 0.00013 0.00000 0.00963 0.00963 -1.16581 D74 0.82234 0.00014 0.00000 0.00828 0.00828 0.83063 D75 0.00013 0.00000 0.00000 -0.00017 -0.00017 -0.00005 D76 2.08747 0.00000 0.00000 0.00218 0.00220 2.08967 D77 -2.16352 0.00000 0.00000 0.00406 0.00409 -2.15943 D78 -2.08720 0.00000 0.00000 -0.00256 -0.00257 -2.08977 D79 0.00015 0.00000 0.00000 -0.00021 -0.00021 -0.00005 D80 2.03234 0.00000 0.00000 0.00168 0.00169 2.03403 D81 2.16377 0.00000 0.00000 -0.00440 -0.00443 2.15935 D82 -2.03206 0.00000 0.00000 -0.00205 -0.00206 -2.03412 D83 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D84 1.77452 0.00016 0.00000 0.00493 0.00490 1.77941 D85 -0.41838 0.00011 0.00000 0.00613 0.00611 -0.41227 D86 -2.48885 0.00013 0.00000 0.00456 0.00454 -2.48431 D87 -1.21967 -0.00022 0.00000 -0.00319 -0.00320 -1.22287 D88 0.56745 0.00029 0.00000 -0.00024 -0.00024 0.56721 D89 -3.00388 -0.00011 0.00000 -0.00815 -0.00815 -3.01202 D90 2.95957 -0.00023 0.00000 -0.00464 -0.00465 2.95492 D91 -1.53649 0.00027 0.00000 -0.00169 -0.00169 -1.53819 D92 1.17536 -0.00013 0.00000 -0.00960 -0.00960 1.16576 D93 0.96181 -0.00025 0.00000 -0.00332 -0.00334 0.95848 D94 2.74893 0.00025 0.00000 -0.00037 -0.00038 2.74856 D95 -0.82240 -0.00014 0.00000 -0.00828 -0.00828 -0.83068 D96 0.41835 -0.00011 0.00000 -0.00603 -0.00600 0.41234 D97 -1.77457 -0.00016 0.00000 -0.00481 -0.00477 -1.77935 D98 2.48879 -0.00013 0.00000 -0.00443 -0.00440 2.48438 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043308 0.001800 NO RMS Displacement 0.008532 0.001200 NO Predicted change in Energy=-1.124597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426954 -0.000362 0.339226 2 6 0 -0.739884 -0.694433 -1.000873 3 6 0 -0.740087 0.694400 -1.000748 4 1 0 -2.256729 -0.000453 1.424681 5 1 0 -0.460707 -1.345123 -1.812773 6 1 0 -0.460995 1.345354 -1.812460 7 1 0 -3.504542 -0.000469 0.128007 8 8 0 -1.820891 1.147823 -0.247986 9 8 0 -1.820608 -1.148270 -0.248224 10 6 0 2.119099 -0.703725 -0.656291 11 6 0 2.118920 0.704326 -0.656186 12 6 0 1.176522 1.365064 0.116559 13 6 0 0.726428 0.779194 1.439207 14 6 0 0.726639 -0.779231 1.439093 15 6 0 1.176830 -1.364798 0.116335 16 1 0 2.684639 -1.243759 -1.413227 17 1 0 2.684311 1.244612 -1.413054 18 1 0 1.074386 2.445217 0.022148 19 1 0 1.413364 1.141900 2.216502 20 1 0 1.413714 -1.141865 2.216296 21 1 0 1.075014 -2.444972 0.021814 22 1 0 -0.256691 -1.184768 1.701282 23 1 0 -0.257021 1.184431 1.701417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263582 0.000000 3 C 2.263569 1.388833 0.000000 4 H 1.098721 2.943762 2.943761 0.000000 5 H 3.210235 1.077274 2.212937 3.938900 0.000000 6 H 3.210248 2.212958 1.077270 3.938900 2.690477 7 H 1.098094 3.065826 3.065802 1.799556 3.852227 8 O 1.424942 2.264801 1.392976 2.075164 3.242444 9 O 1.424937 1.392987 2.264785 2.075161 2.082282 10 C 4.706631 2.879689 3.201304 4.896214 2.899007 11 C 4.706633 3.201265 2.879712 4.896226 3.491763 12 C 3.859923 3.027011 2.317661 3.919570 3.707823 13 C 3.429502 3.205564 2.848024 3.083389 4.061698 14 C 3.429502 2.848036 3.205572 3.083372 3.507799 15 C 3.859873 2.317614 3.027002 3.919507 2.530488 16 H 5.544863 3.492729 3.956684 5.832379 3.172240 17 H 5.544860 3.956628 3.492740 5.832393 4.093610 18 H 4.282613 3.767698 2.721027 4.364027 4.482200 19 H 4.424587 4.284868 3.897217 3.924479 5.092394 20 H 4.424607 3.897224 4.284868 3.924491 4.448388 21 H 4.282598 2.721053 3.767742 4.363968 2.633214 22 H 2.822775 2.788466 3.326546 2.340782 3.523623 23 H 2.822748 3.326508 2.788401 2.340804 4.334704 6 7 8 9 10 6 H 0.000000 7 H 3.852250 0.000000 8 O 2.082286 2.072348 0.000000 9 O 3.242459 2.072349 2.296093 0.000000 10 C 3.491753 5.721454 4.372467 3.985654 0.000000 11 C 2.898939 5.721453 3.985653 4.372462 1.408051 12 C 2.530408 4.876185 3.027304 3.928448 2.401174 13 C 3.507685 4.497581 3.077555 3.612470 2.920564 14 C 4.061641 4.497589 3.612434 3.077612 2.516998 15 C 3.707781 4.876143 3.928400 3.027280 1.386304 16 H 4.093642 6.498241 5.232327 4.654417 1.088312 17 H 3.172164 6.498231 4.654417 5.232305 2.165219 18 H 2.633036 5.192222 3.184153 4.622471 3.386376 19 H 4.448275 5.463756 4.066220 4.666726 3.486737 20 H 5.092314 5.463788 4.666693 4.066293 2.990199 21 H 4.482238 5.192226 4.622471 3.184177 2.140533 22 H 4.334702 3.798197 3.418677 2.499549 3.381410 23 H 3.523469 3.798158 2.499440 3.418684 3.843159 11 12 13 14 15 11 C 0.000000 12 C 1.386299 0.000000 13 C 2.517005 1.515000 0.000000 14 C 2.920544 2.559197 1.558425 0.000000 15 C 2.401165 2.729862 2.559210 1.515008 0.000000 16 H 2.165221 3.379441 4.007906 3.490742 2.151208 17 H 1.088313 2.151198 3.490747 4.007888 3.379430 18 H 2.140535 1.089071 2.214670 3.539170 3.812555 19 H 2.990254 2.125008 1.098919 2.183277 3.278747 20 H 3.486673 3.278696 2.183277 1.098918 2.125006 21 H 3.386369 3.812565 3.539176 2.214664 1.089072 22 H 3.843157 3.326724 2.211867 1.095509 2.144633 23 H 3.381404 2.144633 1.095511 2.211869 3.326707 16 17 18 19 20 16 H 0.000000 17 H 2.488371 0.000000 18 H 4.273378 2.468424 0.000000 19 H 4.525753 3.847016 2.574632 0.000000 20 H 3.846956 4.525690 4.218600 2.283765 0.000000 21 H 2.468430 4.273373 4.890189 4.218624 2.574598 22 H 4.284281 4.924477 4.215216 2.909969 1.748523 23 H 4.924478 4.284273 2.486397 1.748516 2.910001 21 22 23 21 H 0.000000 22 H 2.486396 0.000000 23 H 4.215205 2.369199 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 -2.400360 0.000008 0.420134 2 6 0 -0.758163 -0.694452 -0.974397 3 6 0 -0.758185 0.694381 -0.974445 4 1 0 -2.194685 0.000030 1.499433 5 1 0 -0.505802 -1.345280 -1.794918 6 1 0 -0.505738 1.345197 -1.794944 7 1 0 -3.484287 0.000015 0.244312 8 8 0 -1.813704 1.148040 -0.186756 9 8 0 -1.813721 -1.148053 -0.186706 10 6 0 2.110569 -0.704076 -0.723611 11 6 0 2.110572 0.703974 -0.723683 12 6 0 1.194066 1.364933 0.079420 13 6 0 0.787447 0.779288 1.416172 14 6 0 0.787455 -0.779137 1.416252 15 6 0 1.194019 -1.364929 0.079539 16 1 0 2.650952 -1.244279 -1.498589 17 1 0 2.650947 1.244092 -1.498727 18 1 0 1.089031 2.445087 -0.011736 19 1 0 1.499512 1.142000 2.170511 20 1 0 1.499565 -1.141765 2.170588 21 1 0 1.089026 -2.445101 -0.011458 22 1 0 -0.186813 -1.184513 1.710551 23 1 0 -0.186838 1.184686 1.710391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093570 1.0139436 0.9497331 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 650.6370452921 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000005 -0.002102 0.000005 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) = -500.488665628 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 -0.000089189 -0.000000406 -0.000594849 2 6 -0.000287147 0.000246431 0.000052776 3 6 -0.000278544 -0.000245139 0.000054200 4 1 0.000192728 0.000000601 -0.000108489 5 1 0.000053250 -0.000007036 0.000047850 6 1 0.000049292 0.000006461 0.000044708 7 1 0.000069360 -0.000000227 -0.000028490 8 8 -0.000162128 -0.000157603 0.000205275 9 8 -0.000161863 0.000155474 0.000206686 10 6 -0.000041953 -0.000064509 0.000007426 11 6 -0.000037942 0.000065713 0.000006565 12 6 0.000349725 -0.000044790 -0.000027020 13 6 -0.000000375 -0.000014170 0.000015912 14 6 -0.000001506 0.000013765 0.000012253 15 6 0.000355266 0.000045705 -0.000024263 16 1 0.000015696 -0.000007397 0.000024423 17 1 0.000016146 0.000007301 0.000024971 18 1 -0.000033118 -0.000005870 0.000012937 19 1 0.000023749 -0.000003671 -0.000048320 20 1 0.000023201 0.000003251 -0.000048177 21 1 -0.000036511 0.000006358 0.000010559 22 1 -0.000009435 0.000088952 0.000077216 23 1 -0.000008702 -0.000089194 0.000075854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594849 RMS 0.000132073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319860 RMS 0.000061532 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 --- -0.04202 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01499 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15476 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32067 0.33283 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40971 0.43202 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56365 -0.56319 0.17298 -0.17286 -0.14701 D23 R5 D19 D15 D61 1 0.14689 0.13293 0.11392 -0.11384 0.10520 RFO step: Lambda0=2.383694363D-06 Lambda=-7.89852771D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186199 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 R2 2.07510 -0.00006 0.00000 -0.00016 -0.00016 2.07493 R3 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R4 2.69274 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R5 2.62451 -0.00016 0.00000 0.00067 0.00067 2.62519 R6 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03577 R7 2.63236 -0.00001 0.00000 -0.00021 -0.00021 2.63215 R8 4.37966 0.00023 0.00000 -0.00204 -0.00204 4.37762 R9 2.03574 -0.00002 0.00000 0.00003 0.00003 2.03578 R10 2.63234 -0.00001 0.00000 -0.00013 -0.00013 2.63221 R11 4.37975 0.00024 0.00000 -0.00274 -0.00274 4.37700 R12 4.42344 0.00003 0.00000 0.01180 0.01180 4.43524 R13 4.42348 0.00003 0.00000 0.01168 0.01168 4.43516 R14 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R15 2.61974 -0.00006 0.00000 0.00040 0.00040 2.62014 R16 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R17 2.61973 -0.00006 0.00000 0.00045 0.00045 2.62017 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R20 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R21 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R22 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R23 2.07022 0.00002 0.00000 0.00002 0.00002 2.07024 R24 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86320 R25 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R26 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A2 1.91909 -0.00013 0.00000 -0.00109 -0.00109 1.91800 A3 1.91909 -0.00013 0.00000 -0.00111 -0.00111 1.91798 A4 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91618 A5 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A6 1.87365 0.00017 0.00000 0.00067 0.00067 1.87432 A7 2.21946 0.00003 0.00000 -0.00095 -0.00095 2.21851 A8 1.90248 -0.00002 0.00000 -0.00022 -0.00022 1.90227 A9 1.86432 -0.00001 0.00000 -0.00013 -0.00013 1.86419 A10 1.99488 -0.00001 0.00000 -0.00011 -0.00012 1.99476 A11 1.54506 -0.00007 0.00000 -0.00047 -0.00047 1.54460 A12 1.86182 0.00011 0.00000 0.00299 0.00299 1.86481 A13 2.21950 0.00003 0.00000 -0.00108 -0.00108 2.21842 A14 1.90252 -0.00002 0.00000 -0.00030 -0.00030 1.90221 A15 1.86429 -0.00002 0.00000 0.00004 0.00004 1.86432 A16 1.99490 -0.00001 0.00000 -0.00020 -0.00020 1.99470 A17 1.54494 -0.00007 0.00000 -0.00017 -0.00017 1.54477 A18 1.86181 0.00011 0.00000 0.00302 0.00302 1.86483 A19 1.82261 0.00011 0.00000 0.00101 0.00100 1.82361 A20 1.82255 0.00011 0.00000 0.00109 0.00108 1.82364 A21 1.06124 -0.00005 0.00000 -0.00404 -0.00404 1.05720 A22 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A23 1.86547 -0.00006 0.00000 -0.00002 -0.00001 1.86545 A24 2.06773 -0.00002 0.00000 -0.00019 -0.00019 2.06754 A25 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A26 2.09926 0.00001 0.00000 0.00007 0.00007 2.09934 A27 2.06775 -0.00002 0.00000 -0.00025 -0.00025 2.06750 A28 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A29 2.09925 0.00001 0.00000 0.00010 0.00010 2.09935 A30 1.72695 0.00007 0.00000 0.00053 0.00053 1.72748 A31 1.63413 -0.00007 0.00000 0.00092 0.00092 1.63505 A32 1.73925 -0.00002 0.00000 0.00050 0.00050 1.73974 A33 2.09936 0.00002 0.00000 -0.00037 -0.00037 2.09899 A34 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08070 A35 2.01680 -0.00001 0.00000 -0.00043 -0.00043 2.01637 A36 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A37 1.87986 -0.00001 0.00000 -0.00022 -0.00022 1.87965 A38 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A39 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A40 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A41 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A42 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A43 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A44 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A45 1.87985 -0.00001 0.00000 -0.00019 -0.00019 1.87967 A46 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A47 1.84396 0.00003 0.00000 0.00035 0.00035 1.84432 A48 1.72696 0.00007 0.00000 0.00039 0.00039 1.72736 A49 1.63417 -0.00006 0.00000 0.00075 0.00075 1.63492 A50 1.73932 -0.00002 0.00000 0.00044 0.00044 1.73976 A51 2.09933 0.00002 0.00000 -0.00028 -0.00029 2.09904 A52 2.08075 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A53 2.01678 -0.00001 0.00000 -0.00039 -0.00039 2.01640 A54 2.15479 0.00002 0.00000 0.00106 0.00105 2.15585 A55 2.15479 0.00002 0.00000 0.00107 0.00106 2.15585 D1 2.59179 0.00001 0.00000 0.00190 0.00190 2.59369 D2 -2.59173 -0.00001 0.00000 -0.00199 -0.00199 -2.59372 D3 -1.57951 -0.00001 0.00000 0.00218 0.00217 -1.57734 D4 -0.47985 -0.00003 0.00000 -0.00172 -0.00171 -0.48156 D5 0.47990 0.00003 0.00000 0.00167 0.00167 0.48156 D6 1.57956 0.00001 0.00000 -0.00223 -0.00222 1.57734 D7 1.92803 -0.00007 0.00000 -0.00092 -0.00092 1.92711 D8 -2.24080 -0.00002 0.00000 -0.00041 -0.00041 -2.24121 D9 -0.15929 0.00006 0.00000 0.00063 0.00063 -0.15866 D10 -1.92800 0.00007 0.00000 0.00083 0.00083 -1.92717 D11 2.24082 0.00002 0.00000 0.00035 0.00035 2.24117 D12 0.15932 -0.00006 0.00000 -0.00071 -0.00071 0.15861 D13 -0.00014 0.00000 0.00000 0.00043 0.00043 0.00028 D14 2.51027 -0.00001 0.00000 -0.00227 -0.00227 2.50800 D15 -1.76744 0.00010 0.00000 0.00113 0.00113 -1.76631 D16 -2.51037 0.00001 0.00000 0.00257 0.00257 -2.50780 D17 0.00004 0.00000 0.00000 -0.00012 -0.00012 -0.00008 D18 2.00552 0.00011 0.00000 0.00327 0.00327 2.00879 D19 1.76732 -0.00010 0.00000 -0.00074 -0.00074 1.76659 D20 -2.00545 -0.00011 0.00000 -0.00343 -0.00343 -2.00888 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D22 -0.09958 0.00005 0.00000 0.00057 0.00057 -0.09901 D23 -2.69891 0.00004 0.00000 0.00274 0.00274 -2.69617 D24 1.90753 0.00008 0.00000 0.00186 0.00186 1.90939 D25 -0.98635 0.00000 0.00000 0.00000 0.00000 -0.98636 D26 1.13305 0.00002 0.00000 -0.00006 -0.00006 1.13299 D27 -3.11344 -0.00001 0.00000 -0.00022 -0.00022 -3.11366 D28 1.25771 0.00000 0.00000 -0.00121 -0.00121 1.25650 D29 -2.90607 0.00002 0.00000 -0.00127 -0.00127 -2.90734 D30 -0.86938 -0.00001 0.00000 -0.00143 -0.00143 -0.87081 D31 -3.01906 -0.00002 0.00000 -0.00115 -0.00115 -3.02020 D32 -0.89965 0.00000 0.00000 -0.00120 -0.00121 -0.90086 D33 1.13704 -0.00003 0.00000 -0.00136 -0.00137 1.13568 D34 0.09951 -0.00005 0.00000 -0.00038 -0.00038 0.09914 D35 2.69900 -0.00004 0.00000 -0.00304 -0.00304 2.69597 D36 -1.90756 -0.00008 0.00000 -0.00184 -0.00184 -1.90940 D37 0.98630 0.00000 0.00000 0.00009 0.00009 0.98639 D38 -1.13312 -0.00002 0.00000 0.00017 0.00017 -1.13294 D39 3.11337 0.00001 0.00000 0.00033 0.00033 3.11371 D40 -1.25776 0.00000 0.00000 0.00130 0.00131 -1.25646 D41 2.90601 -0.00002 0.00000 0.00139 0.00139 2.90739 D42 0.86931 0.00001 0.00000 0.00155 0.00155 0.87086 D43 3.01901 0.00002 0.00000 0.00123 0.00123 3.02025 D44 0.89960 0.00000 0.00000 0.00131 0.00131 0.90091 D45 -1.13710 0.00003 0.00000 0.00147 0.00147 -1.13562 D46 1.27595 0.00002 0.00000 -0.00500 -0.00500 1.27095 D47 -0.44632 -0.00004 0.00000 -0.00502 -0.00502 -0.45134 D48 -1.27607 -0.00002 0.00000 0.00526 0.00526 -1.27081 D49 0.44628 0.00004 0.00000 0.00515 0.00515 0.45143 D50 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D51 -2.89920 -0.00001 0.00000 -0.00082 -0.00082 -2.90002 D52 2.89925 0.00001 0.00000 0.00070 0.00070 2.89995 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.13893 -0.00002 0.00000 -0.00017 -0.00017 1.13876 D55 -0.59883 0.00001 0.00000 -0.00123 -0.00123 -0.60006 D56 2.99624 0.00000 0.00000 0.00060 0.00060 2.99684 D57 -1.75899 -0.00003 0.00000 -0.00101 -0.00101 -1.75999 D58 2.78645 0.00000 0.00000 -0.00207 -0.00207 2.78437 D59 0.09833 -0.00001 0.00000 -0.00024 -0.00024 0.09808 D60 -1.13895 0.00002 0.00000 0.00015 0.00015 -1.13880 D61 0.59876 -0.00001 0.00000 0.00147 0.00147 0.60023 D62 -2.99616 0.00000 0.00000 -0.00076 -0.00076 -2.99692 D63 1.75898 0.00003 0.00000 0.00089 0.00089 1.75987 D64 -2.78650 0.00000 0.00000 0.00221 0.00221 -2.78429 D65 -0.09823 0.00001 0.00000 -0.00001 -0.00001 -0.09825 D66 1.22292 0.00005 0.00000 -0.00034 -0.00034 1.22258 D67 -2.95486 0.00003 0.00000 -0.00026 -0.00026 -2.95512 D68 -0.95843 0.00006 0.00000 0.00038 0.00038 -0.95804 D69 -0.56712 0.00000 0.00000 -0.00145 -0.00145 -0.56857 D70 1.53828 -0.00002 0.00000 -0.00137 -0.00137 1.53691 D71 -2.74847 0.00001 0.00000 -0.00073 -0.00073 -2.74920 D72 3.01198 -0.00001 0.00000 0.00061 0.00060 3.01258 D73 -1.16581 -0.00002 0.00000 0.00069 0.00069 -1.16512 D74 0.83063 0.00001 0.00000 0.00133 0.00133 0.83196 D75 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D76 2.08967 -0.00001 0.00000 0.00000 0.00000 2.08967 D77 -2.15943 0.00001 0.00000 0.00011 0.00011 -2.15932 D78 -2.08977 0.00001 0.00000 0.00036 0.00036 -2.08941 D79 -0.00005 0.00000 0.00000 0.00019 0.00019 0.00014 D80 2.03403 0.00002 0.00000 0.00031 0.00031 2.03434 D81 2.15935 -0.00001 0.00000 0.00022 0.00022 2.15957 D82 -2.03412 -0.00002 0.00000 0.00005 0.00005 -2.03407 D83 -0.00004 0.00000 0.00000 0.00016 0.00016 0.00012 D84 1.77941 -0.00005 0.00000 -0.00551 -0.00551 1.77390 D85 -0.41227 -0.00004 0.00000 -0.00517 -0.00517 -0.41744 D86 -2.48431 -0.00004 0.00000 -0.00527 -0.00527 -2.48958 D87 -1.22287 -0.00005 0.00000 0.00027 0.00027 -1.22260 D88 0.56721 0.00000 0.00000 0.00113 0.00113 0.56834 D89 -3.01202 0.00001 0.00000 -0.00054 -0.00054 -3.01257 D90 2.95492 -0.00003 0.00000 0.00018 0.00018 2.95510 D91 -1.53819 0.00002 0.00000 0.00104 0.00104 -1.53714 D92 1.16576 0.00002 0.00000 -0.00063 -0.00063 1.16513 D93 0.95848 -0.00006 0.00000 -0.00045 -0.00045 0.95802 D94 2.74856 -0.00001 0.00000 0.00042 0.00041 2.74897 D95 -0.83068 -0.00001 0.00000 -0.00126 -0.00126 -0.83194 D96 0.41234 0.00004 0.00000 0.00489 0.00489 0.41723 D97 -1.77935 0.00005 0.00000 0.00524 0.00524 -1.77411 D98 2.48438 0.00004 0.00000 0.00498 0.00498 2.48936 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009831 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.757335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430286 -0.000294 0.336299 2 6 0 -0.740060 -0.694590 -0.998731 3 6 0 -0.740148 0.694600 -0.998573 4 1 0 -2.261543 -0.000383 1.421913 5 1 0 -0.460519 -1.344475 -1.811160 6 1 0 -0.460899 1.344630 -1.810994 7 1 0 -3.507337 -0.000399 0.122805 8 8 0 -1.822877 1.147671 -0.248498 9 8 0 -1.822628 -1.148034 -0.248706 10 6 0 2.118886 -0.703574 -0.657047 11 6 0 2.118660 0.704215 -0.656959 12 6 0 1.176256 1.364739 0.116390 13 6 0 0.728525 0.779036 1.440086 14 6 0 0.728738 -0.779157 1.439977 15 6 0 1.176787 -1.364539 0.116262 16 1 0 2.684571 -1.243867 -1.413675 17 1 0 2.684166 1.244790 -1.413517 18 1 0 1.074373 2.444981 0.022653 19 1 0 1.416953 1.142006 2.215877 20 1 0 1.417159 -1.142045 2.215816 21 1 0 1.075207 -2.444791 0.022324 22 1 0 -0.254469 -1.183870 1.703958 23 1 0 -0.254758 1.183440 1.704244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263010 0.000000 3 C 2.263035 1.389190 0.000000 4 H 1.098650 2.942168 2.942176 0.000000 5 H 3.209110 1.077281 2.212762 3.937389 0.000000 6 H 3.209077 2.212718 1.077287 3.937394 2.689105 7 H 1.098007 3.065545 3.065591 1.799913 3.850956 8 O 1.424344 2.264789 1.392906 2.073820 3.241716 9 O 1.424354 1.392876 2.264810 2.073817 2.082112 10 C 4.709172 2.879305 3.200875 4.899460 2.897595 11 C 4.709118 3.200897 2.879162 4.899423 3.490197 12 C 3.862489 3.025987 2.316211 3.922552 3.705984 13 C 3.435664 3.205643 2.848014 3.090038 4.061246 14 C 3.435718 2.848125 3.205638 3.090080 3.507678 15 C 3.862713 2.316537 3.026144 3.922723 2.529056 16 H 5.547129 3.493133 3.957103 5.835311 3.171704 17 H 5.547045 3.957090 3.492966 5.835251 4.092854 18 H 4.284900 3.767266 2.720150 4.366471 4.480930 19 H 4.431581 4.284798 3.896915 3.932781 5.091612 20 H 4.431592 3.897066 4.284803 3.932750 4.447829 21 H 4.285164 2.720469 3.767429 4.366679 2.632644 22 H 2.829403 2.789215 3.326891 2.347027 3.524812 23 H 2.829385 3.326949 2.789227 2.346984 4.334830 6 7 8 9 10 6 H 0.000000 7 H 3.850905 0.000000 8 O 2.082108 2.072037 0.000000 9 O 3.241670 2.072035 2.295705 0.000000 10 C 3.490275 5.723374 4.373958 3.987458 0.000000 11 C 2.897594 5.723316 3.987380 4.373928 1.407789 12 C 2.528931 4.878492 3.029036 3.929457 2.400974 13 C 3.507727 4.503918 3.081697 3.615799 2.920479 14 C 4.061345 4.503969 3.615847 3.081751 2.517089 15 C 3.706201 4.878723 3.929660 3.029285 1.386518 16 H 4.092940 6.499747 5.233945 4.656306 1.088302 17 H 3.171654 6.499653 4.656193 5.233888 2.165158 18 H 2.632507 5.194418 3.185999 4.623419 3.386207 19 H 4.447817 5.471259 4.070586 4.670476 3.486053 20 H 5.091744 5.471263 4.670490 4.070643 2.989653 21 H 4.481115 5.194696 4.623637 3.186297 2.140712 22 H 4.334838 3.805496 3.421706 2.504657 3.381988 23 H 3.524965 3.805483 2.504691 3.421696 3.843267 11 12 13 14 15 11 C 0.000000 12 C 1.386537 0.000000 13 C 2.517075 1.515151 0.000000 14 C 2.920517 2.558994 1.558193 0.000000 15 C 2.400987 2.729278 2.558977 1.515138 0.000000 16 H 2.165156 3.379488 4.007768 3.490641 2.151438 17 H 1.088301 2.151463 3.490631 4.007804 3.379499 18 H 2.140718 1.089077 2.214520 3.538833 3.812046 19 H 2.989521 2.124945 1.098878 2.183238 3.278541 20 H 3.486204 3.278657 2.183237 1.098880 2.124950 21 H 3.386216 3.812031 3.538827 2.214525 1.089076 22 H 3.843245 3.326072 2.211087 1.095524 2.145207 23 H 3.382018 2.145216 1.095522 2.211083 3.326139 16 17 18 19 20 16 H 0.000000 17 H 2.488657 0.000000 18 H 4.273567 2.468699 0.000000 19 H 4.524698 3.845633 2.573973 0.000000 20 H 3.845765 4.524858 4.218320 2.284051 0.000000 21 H 2.468677 4.273569 4.889772 4.218244 2.574002 22 H 4.284996 4.924694 4.214400 2.909539 1.748740 23 H 4.924722 4.285029 2.487132 1.748743 2.909449 21 22 23 21 H 0.000000 22 H 2.487138 0.000000 23 H 4.214466 2.367310 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 -2.403167 -0.000097 0.418847 2 6 0 -0.758513 -0.694481 -0.971894 3 6 0 -0.758474 0.694709 -0.971676 4 1 0 -2.198277 -0.000248 1.498222 5 1 0 -0.506306 -1.344355 -1.793228 6 1 0 -0.506445 1.344750 -1.792941 7 1 0 -3.486745 -0.000100 0.241427 8 8 0 -1.815519 1.147841 -0.185855 9 8 0 -1.815479 -1.147864 -0.186165 10 6 0 2.110245 -0.703726 -0.725843 11 6 0 2.110146 0.704063 -0.725690 12 6 0 1.194143 1.364634 0.078715 13 6 0 0.790800 0.778912 1.416597 14 6 0 0.790872 -0.779281 1.416418 15 6 0 1.194429 -1.364644 0.078459 16 1 0 2.650309 -1.244035 -1.500956 17 1 0 2.650127 1.244621 -1.500683 18 1 0 1.089281 2.444889 -0.011525 19 1 0 1.504775 1.141790 2.168988 20 1 0 1.504779 -1.142261 2.168828 21 1 0 1.089676 -2.444883 -0.012079 22 1 0 -0.183009 -1.183920 1.713058 23 1 0 -0.183081 1.183389 1.713450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100695 1.0129533 0.9488489 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 650.5598172017 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000085 -0.000343 -0.000017 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) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000095122 0.000000381 -0.000002341 2 6 -0.000048048 0.000130426 -0.000031779 3 6 -0.000059955 -0.000131383 -0.000037190 4 1 0.000016954 -0.000000231 0.000010729 5 1 0.000022245 -0.000017952 0.000030734 6 1 0.000024277 0.000017772 0.000032927 7 1 0.000002990 0.000000535 -0.000014808 8 8 0.000013460 0.000070149 -0.000020200 9 8 0.000011089 -0.000069808 -0.000021044 10 6 -0.000029569 -0.000052146 0.000004128 11 6 -0.000036345 0.000053553 0.000006176 12 6 0.000108259 -0.000011490 0.000024035 13 6 -0.000006528 0.000002859 -0.000037060 14 6 -0.000006250 -0.000001870 -0.000035007 15 6 0.000099658 0.000008886 0.000021986 16 1 0.000004822 -0.000004258 0.000008087 17 1 0.000004650 0.000004541 0.000007840 18 1 -0.000029203 -0.000005979 -0.000014587 19 1 0.000012224 0.000000398 -0.000006235 20 1 0.000011890 -0.000000243 -0.000006438 21 1 -0.000027392 0.000005685 -0.000013643 22 1 0.000003293 0.000010071 0.000046455 23 1 0.000002603 -0.000009897 0.000047236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131383 RMS 0.000039502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049879 RMS 0.000012898 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 --- -0.04020 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08225 0.08320 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16191 Eigenvalues --- 0.16905 0.18890 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32065 0.33287 0.33983 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56777 -0.56570 -0.16954 0.16873 0.14627 D35 R5 D15 D19 D55 1 -0.14547 0.13201 -0.11841 0.11725 -0.10503 RFO step: Lambda0=2.259766394D-07 Lambda=-9.82199029D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116743 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R2 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R3 2.69162 0.00003 0.00000 0.00038 0.00038 2.69201 R4 2.69164 0.00003 0.00000 0.00028 0.00028 2.69192 R5 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R6 2.03577 -0.00001 0.00000 0.00001 0.00001 2.03578 R7 2.63215 0.00002 0.00000 0.00021 0.00021 2.63237 R8 4.37762 0.00004 0.00000 -0.00322 -0.00322 4.37440 R9 2.03578 -0.00001 0.00000 -0.00006 -0.00006 2.03572 R10 2.63221 0.00002 0.00000 -0.00011 -0.00011 2.63210 R11 4.37700 0.00004 0.00000 -0.00010 -0.00010 4.37690 R12 4.43524 0.00001 0.00000 0.00848 0.00848 4.44372 R13 4.43516 0.00001 0.00000 0.00841 0.00841 4.44356 R14 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R15 2.62014 -0.00004 0.00000 0.00027 0.00027 2.62041 R16 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R17 2.62017 -0.00004 0.00000 0.00008 0.00008 2.62026 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86322 -0.00001 0.00000 -0.00013 -0.00013 2.86309 R20 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R21 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R22 2.07658 0.00000 0.00000 0.00004 0.00004 2.07661 R23 2.07024 0.00002 0.00000 0.00005 0.00005 2.07028 R24 2.86320 -0.00001 0.00000 0.00001 0.00001 2.86321 R25 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R26 2.07024 0.00002 0.00000 0.00001 0.00001 2.07025 R27 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 A1 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A2 1.91800 -0.00001 0.00000 -0.00014 -0.00014 1.91786 A3 1.91798 -0.00001 0.00000 -0.00004 -0.00004 1.91794 A4 1.91618 0.00000 0.00000 -0.00006 -0.00006 1.91611 A5 1.91616 0.00000 0.00000 0.00002 0.00002 1.91618 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87431 A7 2.21851 0.00001 0.00000 -0.00028 -0.00028 2.21824 A8 1.90227 0.00002 0.00000 -0.00007 -0.00007 1.90219 A9 1.86419 0.00000 0.00000 0.00040 0.00040 1.86459 A10 1.99476 -0.00002 0.00000 -0.00037 -0.00037 1.99439 A11 1.54460 -0.00002 0.00000 -0.00001 -0.00001 1.54459 A12 1.86481 0.00000 0.00000 0.00082 0.00082 1.86562 A13 2.21842 0.00001 0.00000 0.00024 0.00024 2.21866 A14 1.90221 0.00002 0.00000 0.00025 0.00025 1.90247 A15 1.86432 0.00000 0.00000 -0.00029 -0.00029 1.86403 A16 1.99470 -0.00002 0.00000 -0.00004 -0.00004 1.99466 A17 1.54477 -0.00002 0.00000 -0.00101 -0.00101 1.54376 A18 1.86483 0.00000 0.00000 0.00065 0.00065 1.86548 A19 1.82361 0.00001 0.00000 -0.00004 -0.00005 1.82357 A20 1.82364 0.00001 0.00000 -0.00020 -0.00020 1.82344 A21 1.05720 -0.00001 0.00000 -0.00237 -0.00237 1.05483 A22 1.86546 -0.00001 0.00000 -0.00003 -0.00003 1.86544 A23 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86549 A24 2.06754 0.00000 0.00000 -0.00023 -0.00023 2.06731 A25 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A26 2.09934 0.00000 0.00000 0.00009 0.00009 2.09943 A27 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A28 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A29 2.09935 0.00000 0.00000 -0.00001 -0.00001 2.09935 A30 1.72748 0.00000 0.00000 -0.00036 -0.00036 1.72712 A31 1.63505 0.00000 0.00000 0.00056 0.00056 1.63561 A32 1.73974 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A33 2.09899 0.00000 0.00000 -0.00017 -0.00017 2.09882 A34 2.08070 0.00000 0.00000 0.00020 0.00020 2.08090 A35 2.01637 0.00000 0.00000 0.00010 0.00010 2.01648 A36 1.96759 0.00000 0.00000 -0.00008 -0.00008 1.96751 A37 1.87965 -0.00001 0.00000 -0.00019 -0.00019 1.87945 A38 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A39 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A40 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A41 1.84433 0.00000 0.00000 -0.00011 -0.00011 1.84422 A42 1.96758 0.00000 0.00000 -0.00004 -0.00004 1.96754 A43 1.90739 0.00000 0.00000 -0.00010 -0.00010 1.90728 A44 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94888 A45 1.87967 -0.00001 0.00000 -0.00031 -0.00031 1.87935 A46 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A47 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84428 A48 1.72736 0.00000 0.00000 0.00026 0.00026 1.72762 A49 1.63492 0.00000 0.00000 0.00125 0.00125 1.63617 A50 1.73976 -0.00001 0.00000 -0.00049 -0.00049 1.73928 A51 2.09904 0.00000 0.00000 -0.00050 -0.00050 2.09855 A52 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A53 2.01640 0.00000 0.00000 -0.00004 -0.00004 2.01636 A54 2.15585 0.00001 0.00000 -0.00008 -0.00008 2.15577 A55 2.15585 0.00001 0.00000 0.00011 0.00010 2.15595 D1 2.59369 0.00000 0.00000 0.00132 0.00132 2.59502 D2 -2.59372 0.00000 0.00000 -0.00119 -0.00119 -2.59491 D3 -1.57734 0.00001 0.00000 0.00130 0.00130 -1.57604 D4 -0.48156 0.00001 0.00000 -0.00122 -0.00122 -0.48278 D5 0.48156 -0.00001 0.00000 0.00119 0.00119 0.48275 D6 1.57734 -0.00001 0.00000 -0.00133 -0.00133 1.57601 D7 1.92711 -0.00002 0.00000 0.00100 0.00100 1.92811 D8 -2.24121 0.00000 0.00000 0.00114 0.00114 -2.24007 D9 -0.15866 0.00000 0.00000 0.00113 0.00113 -0.15753 D10 -1.92717 0.00002 0.00000 -0.00068 -0.00068 -1.92785 D11 2.24117 0.00000 0.00000 -0.00093 -0.00093 2.24024 D12 0.15861 0.00000 0.00000 -0.00087 -0.00087 0.15774 D13 0.00028 0.00000 0.00000 -0.00164 -0.00164 -0.00136 D14 2.50800 0.00001 0.00000 -0.00090 -0.00090 2.50711 D15 -1.76631 0.00002 0.00000 -0.00017 -0.00017 -1.76648 D16 -2.50780 -0.00001 0.00000 -0.00032 -0.00032 -2.50812 D17 -0.00008 0.00000 0.00000 0.00043 0.00043 0.00035 D18 2.00879 0.00001 0.00000 0.00116 0.00116 2.00995 D19 1.76659 -0.00002 0.00000 -0.00145 -0.00145 1.76514 D20 -2.00888 -0.00001 0.00000 -0.00070 -0.00070 -2.00958 D21 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D22 -0.09901 0.00000 0.00000 0.00028 0.00028 -0.09874 D23 -2.69617 -0.00002 0.00000 0.00139 0.00139 -2.69478 D24 1.90939 0.00001 0.00000 0.00114 0.00114 1.91053 D25 -0.98636 0.00000 0.00000 -0.00019 -0.00019 -0.98655 D26 1.13299 0.00000 0.00000 -0.00038 -0.00038 1.13261 D27 -3.11366 0.00000 0.00000 -0.00022 -0.00022 -3.11389 D28 1.25650 0.00000 0.00000 -0.00041 -0.00041 1.25609 D29 -2.90734 0.00001 0.00000 -0.00059 -0.00059 -2.90794 D30 -0.87081 0.00001 0.00000 -0.00044 -0.00044 -0.87124 D31 -3.02020 -0.00002 0.00000 -0.00071 -0.00071 -3.02091 D32 -0.90086 -0.00002 0.00000 -0.00089 -0.00089 -0.90175 D33 1.13568 -0.00002 0.00000 -0.00073 -0.00074 1.13494 D34 0.09914 0.00000 0.00000 -0.00096 -0.00096 0.09818 D35 2.69597 0.00002 0.00000 -0.00022 -0.00022 2.69575 D36 -1.90940 -0.00001 0.00000 -0.00108 -0.00108 -1.91049 D37 0.98639 0.00000 0.00000 0.00006 0.00006 0.98646 D38 -1.13294 0.00000 0.00000 0.00018 0.00018 -1.13277 D39 3.11371 0.00000 0.00000 0.00002 0.00002 3.11373 D40 -1.25646 0.00000 0.00000 0.00024 0.00024 -1.25622 D41 2.90739 -0.00001 0.00000 0.00035 0.00035 2.90774 D42 0.87086 -0.00001 0.00000 0.00020 0.00020 0.87105 D43 3.02025 0.00002 0.00000 0.00053 0.00053 3.02078 D44 0.90091 0.00002 0.00000 0.00065 0.00065 0.90156 D45 -1.13562 0.00002 0.00000 0.00049 0.00049 -1.13513 D46 1.27095 -0.00001 0.00000 -0.00448 -0.00447 1.26647 D47 -0.45134 -0.00001 0.00000 -0.00385 -0.00385 -0.45519 D48 -1.27081 0.00001 0.00000 0.00372 0.00372 -1.26709 D49 0.45143 0.00001 0.00000 0.00336 0.00336 0.45479 D50 -0.00008 0.00000 0.00000 0.00041 0.00041 0.00034 D51 -2.90002 0.00000 0.00000 0.00015 0.00015 -2.89987 D52 2.89995 0.00000 0.00000 0.00027 0.00027 2.90021 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.13876 0.00000 0.00000 0.00009 0.00009 1.13885 D55 -0.60006 0.00000 0.00000 -0.00142 -0.00142 -0.60148 D56 2.99684 -0.00001 0.00000 -0.00030 -0.00030 2.99654 D57 -1.75999 0.00000 0.00000 0.00024 0.00024 -1.75975 D58 2.78437 0.00000 0.00000 -0.00127 -0.00127 2.78310 D59 0.09808 -0.00001 0.00000 -0.00015 -0.00015 0.09793 D60 -1.13880 0.00000 0.00000 0.00007 0.00007 -1.13873 D61 0.60023 0.00000 0.00000 0.00047 0.00047 0.60070 D62 -2.99692 0.00001 0.00000 0.00082 0.00082 -2.99610 D63 1.75987 0.00000 0.00000 0.00035 0.00035 1.76022 D64 -2.78429 0.00000 0.00000 0.00075 0.00075 -2.78354 D65 -0.09825 0.00001 0.00000 0.00110 0.00110 -0.09715 D66 1.22258 0.00000 0.00000 -0.00036 -0.00036 1.22222 D67 -2.95512 0.00000 0.00000 -0.00069 -0.00069 -2.95581 D68 -0.95804 0.00000 0.00000 -0.00060 -0.00060 -0.95865 D69 -0.56857 0.00000 0.00000 -0.00024 -0.00024 -0.56882 D70 1.53691 0.00000 0.00000 -0.00058 -0.00058 1.53634 D71 -2.74920 0.00000 0.00000 -0.00049 -0.00049 -2.74969 D72 3.01258 -0.00001 0.00000 -0.00061 -0.00061 3.01197 D73 -1.16512 -0.00001 0.00000 -0.00094 -0.00094 -1.16606 D74 0.83196 -0.00001 0.00000 -0.00085 -0.00085 0.83110 D75 0.00012 0.00000 0.00000 -0.00071 -0.00071 -0.00059 D76 2.08967 -0.00001 0.00000 -0.00120 -0.00120 2.08847 D77 -2.15932 -0.00001 0.00000 -0.00140 -0.00140 -2.16072 D78 -2.08941 0.00001 0.00000 -0.00034 -0.00034 -2.08974 D79 0.00014 0.00000 0.00000 -0.00082 -0.00082 -0.00068 D80 2.03434 0.00000 0.00000 -0.00102 -0.00102 2.03331 D81 2.15957 0.00001 0.00000 -0.00005 -0.00005 2.15952 D82 -2.03407 0.00000 0.00000 -0.00053 -0.00053 -2.03461 D83 0.00012 0.00000 0.00000 -0.00073 -0.00073 -0.00061 D84 1.77390 -0.00001 0.00000 -0.00275 -0.00275 1.77115 D85 -0.41744 -0.00001 0.00000 -0.00302 -0.00302 -0.42046 D86 -2.48958 -0.00001 0.00000 -0.00274 -0.00274 -2.49232 D87 -1.22260 0.00000 0.00000 0.00059 0.00059 -1.22201 D88 0.56834 0.00000 0.00000 0.00157 0.00157 0.56991 D89 -3.01257 0.00001 0.00000 0.00052 0.00052 -3.01204 D90 2.95510 0.00000 0.00000 0.00096 0.00096 2.95605 D91 -1.53714 0.00000 0.00000 0.00193 0.00193 -1.53521 D92 1.16513 0.00001 0.00000 0.00088 0.00088 1.16601 D93 0.95802 0.00000 0.00000 0.00085 0.00084 0.95887 D94 2.74897 0.00000 0.00000 0.00182 0.00182 2.75079 D95 -0.83194 0.00001 0.00000 0.00077 0.00077 -0.83117 D96 0.41723 0.00001 0.00000 0.00414 0.00414 0.42137 D97 -1.77411 0.00001 0.00000 0.00383 0.00383 -1.77027 D98 2.48936 0.00001 0.00000 0.00391 0.00391 2.49327 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006371 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-3.781075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431821 -0.000512 0.334962 2 6 0 -0.739598 -0.694748 -0.997969 3 6 0 -0.740139 0.694469 -0.998066 4 1 0 -2.264893 -0.000467 1.420865 5 1 0 -0.460003 -1.344458 -1.810528 6 1 0 -0.460044 1.344627 -1.810051 7 1 0 -3.508462 -0.000667 0.119433 8 8 0 -1.823345 1.147640 -0.248854 9 8 0 -1.822924 -1.148346 -0.248922 10 6 0 2.118345 -0.703590 -0.657344 11 6 0 2.118327 0.704167 -0.657138 12 6 0 1.176283 1.364783 0.116647 13 6 0 0.729597 0.779161 1.440655 14 6 0 0.729820 -0.778997 1.440484 15 6 0 1.175906 -1.364270 0.116051 16 1 0 2.683829 -1.243995 -1.414031 17 1 0 2.683808 1.244787 -1.413685 18 1 0 1.073836 2.444936 0.022630 19 1 0 1.418961 1.141985 2.215710 20 1 0 1.419808 -1.141806 2.214976 21 1 0 1.073718 -2.444453 0.022039 22 1 0 -0.252872 -1.183575 1.706609 23 1 0 -0.253380 1.183422 1.706272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263248 0.000000 3 C 2.263129 1.389216 0.000000 4 H 1.098659 2.942671 2.942625 0.000000 5 H 3.208954 1.077287 2.212643 3.937746 0.000000 6 H 3.209110 2.212844 1.077255 3.937712 2.689085 7 H 1.098002 3.065444 3.065230 1.800053 3.850146 8 O 1.424548 2.264966 1.392846 2.073903 3.241616 9 O 1.424501 1.392989 2.264864 2.073923 2.081976 10 C 4.709884 2.878184 3.200249 4.901644 2.896278 11 C 4.710062 3.200135 2.878742 4.901757 3.489263 12 C 3.863950 3.025663 2.316157 3.925122 3.705593 13 C 3.438751 3.205905 2.848624 3.094379 4.061415 14 C 3.438633 2.848217 3.205996 3.094318 3.507778 15 C 3.863089 2.314834 3.025044 3.924487 2.527508 16 H 5.547532 3.492082 3.956542 5.837196 3.170328 17 H 5.547810 3.956554 3.492707 5.837377 4.092092 18 H 4.285721 3.766667 2.719644 4.368315 4.480250 19 H 4.435204 4.284938 3.897479 3.937989 5.091512 20 H 4.435319 3.896911 4.284964 3.938311 4.447408 21 H 4.284808 2.718456 3.766102 4.367621 2.630702 22 H 2.833527 2.791164 3.328625 2.351516 3.526902 23 H 2.833337 3.328190 2.790960 2.351432 4.335983 6 7 8 9 10 6 H 0.000000 7 H 3.850400 0.000000 8 O 2.082001 2.072164 0.000000 9 O 3.241833 2.072171 2.295986 0.000000 10 C 3.488842 5.723500 4.373881 3.987257 0.000000 11 C 2.896100 5.723688 3.987498 4.374003 1.407756 12 C 2.527872 4.879683 3.029606 3.929975 2.400981 13 C 3.507433 4.507206 3.083460 3.617363 2.920406 14 C 4.060977 4.507107 3.617243 3.083345 2.516857 15 C 3.704636 4.878804 3.929167 3.028665 1.386662 16 H 4.091666 6.499373 5.233753 4.655905 1.088295 17 H 3.170312 6.499678 4.656254 5.233965 2.165172 18 H 2.631005 5.194979 3.185960 4.623488 3.386234 19 H 4.447299 5.475357 4.072672 4.672243 3.485645 20 H 5.090878 5.475523 4.672265 4.072610 2.988346 21 H 4.479521 5.194031 4.622715 3.184941 2.140891 22 H 4.336084 3.810153 3.424148 2.508069 3.382504 23 H 3.526078 3.809946 2.507706 3.423945 3.843511 11 12 13 14 15 11 C 0.000000 12 C 1.386580 0.000000 13 C 2.516929 1.515084 0.000000 14 C 2.920230 2.558841 1.558158 0.000000 15 C 2.400918 2.729053 2.558918 1.515143 0.000000 16 H 2.165183 3.379556 4.007670 3.490363 2.151616 17 H 1.088303 2.151499 3.490416 4.007499 3.379503 18 H 2.140870 1.089067 2.214521 3.538701 3.811719 19 H 2.988988 2.124758 1.098897 2.183132 3.278560 20 H 3.484907 3.277999 2.183135 1.098886 2.124727 21 H 3.386192 3.811791 3.538726 2.214497 1.089071 22 H 3.843625 3.326348 2.210952 1.095532 2.145677 23 H 3.382364 2.145632 1.095547 2.210977 3.326018 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273674 2.468880 0.000000 19 H 4.524137 3.844855 2.574178 0.000000 20 H 3.844202 4.523351 4.217914 2.283791 0.000000 21 H 2.468978 4.273662 4.889390 4.218285 2.574032 22 H 4.285587 4.925166 4.214503 2.909027 1.748725 23 H 4.925023 4.285437 2.487483 1.748705 2.909471 21 22 23 21 H 0.000000 22 H 2.487455 0.000000 23 H 4.214180 2.366998 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 -2.404478 0.000366 0.418517 2 6 0 -0.758419 -0.695068 -0.970421 3 6 0 -0.758609 0.694148 -0.971280 4 1 0 -2.200966 0.000965 1.498162 5 1 0 -0.506594 -1.345303 -1.791596 6 1 0 -0.505934 1.343782 -1.792626 7 1 0 -3.487784 0.000386 0.239477 8 8 0 -1.815776 1.148029 -0.186162 9 8 0 -1.815942 -1.147957 -0.184957 10 6 0 2.109397 -0.704503 -0.726518 11 6 0 2.109744 0.703253 -0.727100 12 6 0 1.194541 1.364554 0.077692 13 6 0 0.792681 0.779784 1.416360 14 6 0 0.792503 -0.778374 1.417055 15 6 0 1.193450 -1.364499 0.078639 16 1 0 2.648862 -1.245481 -1.501570 17 1 0 2.649486 1.243301 -1.502619 18 1 0 1.089252 2.444683 -0.013418 19 1 0 1.507924 1.142848 2.167484 20 1 0 1.508164 -1.140943 2.168003 21 1 0 1.087870 -2.444706 -0.011262 22 1 0 -0.180743 -1.182536 1.716447 23 1 0 -0.180660 1.184461 1.714800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100572 1.0126920 0.9486255 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 650.5225397739 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000307 -0.000190 0.000073 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) = -500.488668947 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000043848 -0.000001913 -0.000039117 2 6 -0.000028100 -0.000027251 0.000003787 3 6 0.000032956 0.000032017 0.000024695 4 1 0.000010678 0.000000030 -0.000003599 5 1 0.000004974 -0.000002231 0.000005047 6 1 -0.000009932 0.000002114 -0.000007935 7 1 0.000001121 -0.000002268 -0.000003389 8 8 -0.000020438 -0.000052087 0.000014553 9 8 -0.000007384 0.000049761 0.000019121 10 6 -0.000015579 0.000008619 0.000000191 11 6 0.000018795 -0.000013932 -0.000007720 12 6 -0.000032601 -0.000003467 -0.000007233 13 6 0.000007227 0.000004324 0.000018522 14 6 0.000006183 -0.000007371 0.000005260 15 6 0.000009099 0.000014476 0.000003880 16 1 -0.000000815 0.000000245 -0.000001754 17 1 0.000000613 -0.000001458 -0.000000167 18 1 0.000008143 0.000001356 -0.000000567 19 1 -0.000003799 -0.000001762 0.000000510 20 1 -0.000002964 0.000000951 0.000001867 21 1 -0.000003392 0.000000721 -0.000007608 22 1 -0.000012363 -0.000005716 -0.000007252 23 1 -0.000006269 0.000004842 -0.000011092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052087 RMS 0.000016071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044798 RMS 0.000006338 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 --- -0.03927 0.00057 0.00118 0.00209 0.00368 Eigenvalues --- 0.00513 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02900 0.03108 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09336 0.11184 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16202 Eigenvalues --- 0.16906 0.18891 0.23008 0.23905 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32067 0.33288 0.33982 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40977 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56758 -0.56260 -0.17238 0.17073 0.14907 D35 R5 D15 D19 D55 1 -0.14745 0.13148 -0.11662 0.11459 -0.10658 RFO step: Lambda0=1.047158364D-08 Lambda=-1.65911378D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051848 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00000 0.00000 2.07616 R2 2.07492 0.00000 0.00000 0.00001 0.00001 2.07493 R3 2.69201 -0.00004 0.00000 -0.00028 -0.00028 2.69172 R4 2.69192 -0.00004 0.00000 -0.00003 -0.00003 2.69189 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R6 2.03578 0.00000 0.00000 -0.00009 -0.00009 2.03569 R7 2.63237 -0.00002 0.00000 -0.00042 -0.00042 2.63194 R8 4.37440 -0.00001 0.00000 0.00376 0.00376 4.37816 R9 2.03572 0.00000 0.00000 0.00009 0.00009 2.03580 R10 2.63210 -0.00001 0.00000 0.00035 0.00035 2.63245 R11 4.37690 -0.00001 0.00000 -0.00339 -0.00339 4.37351 R12 4.44372 -0.00001 0.00000 -0.00078 -0.00078 4.44294 R13 4.44356 0.00000 0.00000 -0.00044 -0.00044 4.44312 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62041 0.00000 0.00000 -0.00025 -0.00025 2.62016 R16 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R17 2.62026 0.00002 0.00000 0.00019 0.00019 2.62045 R18 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R19 2.86309 0.00000 0.00000 0.00017 0.00017 2.86326 R20 2.05804 0.00000 0.00000 0.00002 0.00002 2.05805 R21 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R22 2.07661 0.00000 0.00000 -0.00004 -0.00004 2.07658 R23 2.07028 0.00000 0.00000 -0.00002 -0.00002 2.07026 R24 2.86321 0.00000 0.00000 -0.00015 -0.00015 2.86306 R25 2.07659 0.00000 0.00000 0.00002 0.00002 2.07662 R26 2.07025 0.00000 0.00000 0.00006 0.00006 2.07031 R27 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A2 1.91786 0.00000 0.00000 0.00011 0.00011 1.91796 A3 1.91794 0.00000 0.00000 -0.00014 -0.00014 1.91781 A4 1.91611 0.00000 0.00000 0.00010 0.00010 1.91621 A5 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A6 1.87431 0.00001 0.00000 0.00003 0.00003 1.87434 A7 2.21824 0.00000 0.00000 0.00068 0.00068 2.21891 A8 1.90219 -0.00001 0.00000 0.00035 0.00035 1.90254 A9 1.86459 0.00000 0.00000 -0.00081 -0.00081 1.86378 A10 1.99439 0.00000 0.00000 0.00039 0.00039 1.99478 A11 1.54459 0.00000 0.00000 -0.00123 -0.00123 1.54336 A12 1.86562 0.00001 0.00000 -0.00021 -0.00021 1.86542 A13 2.21866 0.00000 0.00000 -0.00053 -0.00053 2.21813 A14 1.90247 -0.00001 0.00000 -0.00042 -0.00042 1.90204 A15 1.86403 0.00000 0.00000 0.00079 0.00079 1.86482 A16 1.99466 0.00001 0.00000 -0.00038 -0.00038 1.99428 A17 1.54376 0.00000 0.00000 0.00114 0.00114 1.54490 A18 1.86548 0.00001 0.00000 0.00019 0.00019 1.86567 A19 1.82357 0.00000 0.00000 -0.00014 -0.00014 1.82343 A20 1.82344 0.00000 0.00000 0.00024 0.00024 1.82367 A21 1.05483 0.00001 0.00000 0.00019 0.00019 1.05502 A22 1.86544 0.00001 0.00000 0.00009 0.00009 1.86553 A23 1.86549 0.00000 0.00000 -0.00006 -0.00006 1.86543 A24 2.06731 0.00001 0.00000 0.00027 0.00027 2.06758 A25 2.09055 0.00000 0.00000 -0.00004 -0.00004 2.09051 A26 2.09943 0.00000 0.00000 -0.00012 -0.00012 2.09931 A27 2.06750 -0.00001 0.00000 -0.00026 -0.00026 2.06724 A28 2.09053 0.00000 0.00000 0.00004 0.00004 2.09057 A29 2.09935 0.00000 0.00000 0.00011 0.00011 2.09946 A30 1.72712 0.00000 0.00000 0.00069 0.00069 1.72780 A31 1.63561 0.00000 0.00000 0.00072 0.00072 1.63633 A32 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A33 2.09882 0.00000 0.00000 -0.00031 -0.00031 2.09851 A34 2.08090 0.00000 0.00000 -0.00016 -0.00016 2.08074 A35 2.01648 0.00000 0.00000 -0.00016 -0.00016 2.01632 A36 1.96751 0.00000 0.00000 0.00004 0.00004 1.96755 A37 1.87945 0.00000 0.00000 -0.00011 -0.00011 1.87935 A38 1.91110 -0.00001 0.00000 -0.00004 -0.00004 1.91106 A39 1.90727 0.00000 0.00000 0.00003 0.00003 1.90729 A40 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94889 A41 1.84422 0.00000 0.00000 0.00010 0.00010 1.84432 A42 1.96754 0.00000 0.00000 -0.00006 -0.00006 1.96749 A43 1.90728 0.00000 0.00000 -0.00002 -0.00002 1.90726 A44 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A45 1.87935 0.00000 0.00000 0.00018 0.00018 1.87953 A46 1.91111 -0.00001 0.00000 -0.00006 -0.00006 1.91105 A47 1.84428 0.00000 0.00000 -0.00008 -0.00008 1.84420 A48 1.72762 0.00000 0.00000 -0.00075 -0.00075 1.72687 A49 1.63617 0.00000 0.00000 -0.00086 -0.00086 1.63530 A50 1.73928 0.00000 0.00000 -0.00006 -0.00006 1.73922 A51 2.09855 0.00001 0.00000 0.00046 0.00046 2.09900 A52 2.08081 0.00000 0.00000 0.00010 0.00010 2.08091 A53 2.01636 0.00000 0.00000 0.00019 0.00019 2.01655 A54 2.15577 -0.00001 0.00000 0.00023 0.00023 2.15600 A55 2.15595 -0.00001 0.00000 -0.00026 -0.00026 2.15569 D1 2.59502 -0.00001 0.00000 -0.00026 -0.00026 2.59475 D2 -2.59491 0.00000 0.00000 -0.00005 -0.00005 -2.59496 D3 -1.57604 -0.00001 0.00000 -0.00007 -0.00007 -1.57611 D4 -0.48278 0.00000 0.00000 0.00014 0.00014 -0.48264 D5 0.48275 0.00000 0.00000 -0.00006 -0.00006 0.48269 D6 1.57601 0.00001 0.00000 0.00015 0.00015 1.57616 D7 1.92811 0.00000 0.00000 -0.00047 -0.00047 1.92764 D8 -2.24007 0.00000 0.00000 -0.00035 -0.00035 -2.24042 D9 -0.15753 0.00000 0.00000 -0.00039 -0.00039 -0.15792 D10 -1.92785 0.00000 0.00000 -0.00028 -0.00028 -1.92813 D11 2.24024 0.00000 0.00000 -0.00013 -0.00013 2.24010 D12 0.15774 0.00000 0.00000 -0.00022 -0.00022 0.15752 D13 -0.00136 0.00001 0.00000 0.00387 0.00387 0.00251 D14 2.50711 0.00000 0.00000 0.00151 0.00151 2.50862 D15 -1.76648 0.00000 0.00000 0.00193 0.00193 -1.76454 D16 -2.50812 0.00001 0.00000 0.00137 0.00137 -2.50675 D17 0.00035 0.00000 0.00000 -0.00099 -0.00099 -0.00064 D18 2.00995 0.00000 0.00000 -0.00057 -0.00057 2.00938 D19 1.76514 0.00000 0.00000 0.00187 0.00187 1.76700 D20 -2.00958 -0.00001 0.00000 -0.00050 -0.00050 -2.01008 D21 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D22 -0.09874 0.00000 0.00000 0.00074 0.00074 -0.09800 D23 -2.69478 0.00000 0.00000 -0.00152 -0.00152 -2.69630 D24 1.91053 0.00000 0.00000 -0.00014 -0.00014 1.91038 D25 -0.98655 0.00000 0.00000 0.00014 0.00014 -0.98641 D26 1.13261 0.00000 0.00000 0.00028 0.00028 1.13289 D27 -3.11389 0.00000 0.00000 0.00028 0.00028 -3.11361 D28 1.25609 0.00000 0.00000 0.00024 0.00024 1.25633 D29 -2.90794 0.00001 0.00000 0.00039 0.00039 -2.90755 D30 -0.87124 0.00000 0.00000 0.00038 0.00038 -0.87086 D31 -3.02091 0.00000 0.00000 0.00024 0.00024 -3.02067 D32 -0.90175 0.00001 0.00000 0.00038 0.00038 -0.90137 D33 1.13494 0.00001 0.00000 0.00037 0.00037 1.13531 D34 0.09818 0.00000 0.00000 0.00084 0.00084 0.09902 D35 2.69575 -0.00001 0.00000 -0.00125 -0.00125 2.69450 D36 -1.91049 0.00000 0.00000 0.00003 0.00003 -1.91046 D37 0.98646 0.00000 0.00000 0.00017 0.00017 0.98662 D38 -1.13277 0.00000 0.00000 0.00020 0.00020 -1.13256 D39 3.11373 0.00000 0.00000 0.00020 0.00020 3.11393 D40 -1.25622 0.00000 0.00000 0.00015 0.00015 -1.25607 D41 2.90774 0.00000 0.00000 0.00019 0.00019 2.90793 D42 0.87105 0.00000 0.00000 0.00019 0.00019 0.87124 D43 3.02078 -0.00001 0.00000 0.00016 0.00016 3.02094 D44 0.90156 -0.00001 0.00000 0.00019 0.00019 0.90175 D45 -1.13513 -0.00001 0.00000 0.00019 0.00019 -1.13494 D46 1.26647 0.00000 0.00000 0.00121 0.00121 1.26769 D47 -0.45519 0.00000 0.00000 0.00083 0.00083 -0.45436 D48 -1.26709 0.00000 0.00000 0.00057 0.00057 -1.26652 D49 0.45479 0.00000 0.00000 0.00032 0.00032 0.45511 D50 0.00034 0.00000 0.00000 -0.00097 -0.00097 -0.00063 D51 -2.89987 0.00000 0.00000 -0.00049 -0.00049 -2.90036 D52 2.90021 0.00000 0.00000 -0.00049 -0.00049 2.89972 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 1.13885 0.00000 0.00000 -0.00013 -0.00013 1.13872 D55 -0.60148 0.00000 0.00000 0.00123 0.00123 -0.60024 D56 2.99654 0.00000 0.00000 -0.00065 -0.00065 2.99589 D57 -1.75975 0.00000 0.00000 -0.00063 -0.00063 -1.76038 D58 2.78310 0.00000 0.00000 0.00074 0.00074 2.78384 D59 0.09793 0.00000 0.00000 -0.00114 -0.00114 0.09679 D60 -1.13873 0.00000 0.00000 -0.00020 -0.00020 -1.13894 D61 0.60070 0.00000 0.00000 0.00100 0.00100 0.60169 D62 -2.99610 0.00000 0.00000 -0.00060 -0.00060 -2.99670 D63 1.76022 0.00000 0.00000 -0.00070 -0.00070 1.75952 D64 -2.78354 0.00000 0.00000 0.00050 0.00050 -2.78303 D65 -0.09715 0.00000 0.00000 -0.00109 -0.00109 -0.09824 D66 1.22222 0.00000 0.00000 -0.00025 -0.00025 1.22197 D67 -2.95581 0.00000 0.00000 -0.00027 -0.00027 -2.95608 D68 -0.95865 0.00000 0.00000 -0.00023 -0.00023 -0.95888 D69 -0.56882 0.00000 0.00000 -0.00144 -0.00144 -0.57026 D70 1.53634 0.00000 0.00000 -0.00146 -0.00146 1.53488 D71 -2.74969 0.00000 0.00000 -0.00142 -0.00142 -2.75111 D72 3.01197 0.00000 0.00000 0.00010 0.00010 3.01207 D73 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D74 0.83110 0.00000 0.00000 0.00011 0.00011 0.83122 D75 -0.00059 0.00000 0.00000 0.00167 0.00167 0.00109 D76 2.08847 0.00000 0.00000 0.00185 0.00185 2.09032 D77 -2.16072 0.00001 0.00000 0.00177 0.00177 -2.15895 D78 -2.08974 0.00000 0.00000 0.00177 0.00177 -2.08798 D79 -0.00068 0.00000 0.00000 0.00194 0.00194 0.00126 D80 2.03331 0.00000 0.00000 0.00186 0.00186 2.03517 D81 2.15952 -0.00001 0.00000 0.00164 0.00164 2.16116 D82 -2.03461 0.00000 0.00000 0.00181 0.00181 -2.03279 D83 -0.00061 0.00000 0.00000 0.00173 0.00173 0.00112 D84 1.77115 0.00000 0.00000 -0.00104 -0.00104 1.77011 D85 -0.42046 0.00000 0.00000 -0.00105 -0.00105 -0.42151 D86 -2.49232 0.00000 0.00000 -0.00113 -0.00113 -2.49345 D87 -1.22201 0.00000 0.00000 -0.00035 -0.00035 -1.22236 D88 0.56991 0.00000 0.00000 -0.00167 -0.00167 0.56824 D89 -3.01204 0.00000 0.00000 0.00012 0.00012 -3.01193 D90 2.95605 0.00000 0.00000 -0.00042 -0.00042 2.95564 D91 -1.53521 0.00000 0.00000 -0.00173 -0.00173 -1.53695 D92 1.16601 0.00000 0.00000 0.00005 0.00005 1.16607 D93 0.95887 0.00000 0.00000 -0.00039 -0.00039 0.95848 D94 2.75079 0.00000 0.00000 -0.00170 -0.00170 2.74908 D95 -0.83117 0.00000 0.00000 0.00008 0.00008 -0.83109 D96 0.42137 0.00000 0.00000 -0.00156 -0.00156 0.41981 D97 -1.77027 0.00000 0.00000 -0.00147 -0.00147 -1.77174 D98 2.49327 0.00000 0.00000 -0.00161 -0.00161 2.49166 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002167 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-7.772007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431703 -0.000020 0.335000 2 6 0 -0.740146 -0.694419 -0.998287 3 6 0 -0.739643 0.694797 -0.997803 4 1 0 -2.264629 -0.000282 1.420879 5 1 0 -0.459596 -1.344553 -1.810115 6 1 0 -0.460481 1.344658 -1.810407 7 1 0 -3.508378 -0.000070 0.119619 8 8 0 -1.823153 1.147971 -0.248690 9 8 0 -1.823111 -1.147905 -0.249067 10 6 0 2.118596 -0.703507 -0.657220 11 6 0 2.118110 0.704248 -0.657280 12 6 0 1.175305 1.364428 0.116131 13 6 0 0.729564 0.778849 1.440579 14 6 0 0.729731 -0.779328 1.440542 15 6 0 1.177013 -1.364620 0.116613 16 1 0 2.684242 -1.243835 -1.413858 17 1 0 2.683363 1.244943 -1.413929 18 1 0 1.072837 2.444606 0.022327 19 1 0 1.419572 1.141735 2.215005 20 1 0 1.418860 -1.142080 2.215842 21 1 0 1.074865 -2.444775 0.022306 22 1 0 -0.253259 -1.183900 1.705702 23 1 0 -0.253203 1.183154 1.706854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263009 0.000000 3 C 2.263229 1.389217 0.000000 4 H 1.098658 2.942489 2.942574 0.000000 5 H 3.209126 1.077240 2.212968 3.937580 0.000000 6 H 3.208839 2.212598 1.077300 3.937642 2.689212 7 H 1.098007 3.065118 3.065513 1.800053 3.850530 8 O 1.424398 2.264775 1.393030 2.073848 3.241915 9 O 1.424485 1.392765 2.264964 2.073812 2.081998 10 C 4.710054 2.879030 3.200121 4.901600 2.896062 11 C 4.709714 3.200341 2.877984 4.901378 3.488722 12 C 3.862659 3.024852 2.314364 3.924022 3.704309 13 C 3.438394 3.206031 2.848041 3.093966 4.060781 14 C 3.438635 2.848796 3.205875 3.094105 3.507242 15 C 3.864280 2.316823 3.026002 3.925230 2.528076 16 H 5.547835 3.492991 3.956561 5.837249 3.170312 17 H 5.547304 3.956551 3.491817 5.836895 4.091533 18 H 4.284363 3.765905 2.718011 4.367162 4.479277 19 H 4.435126 4.284984 3.896678 3.938042 5.090628 20 H 4.434942 3.897734 4.284947 3.937482 4.447237 21 H 4.286097 2.720224 3.766958 4.368498 2.631126 22 H 2.833022 2.790737 3.327915 2.351103 3.525529 23 H 2.833329 3.328692 2.791109 2.351199 4.336009 6 7 8 9 10 6 H 0.000000 7 H 3.850062 0.000000 8 O 2.081952 2.072109 0.000000 9 O 3.241514 2.072096 2.295876 0.000000 10 C 3.489478 5.723735 4.374043 3.987622 0.000000 11 C 2.896370 5.723374 3.987153 4.373823 1.407755 12 C 2.527397 4.878397 3.028316 3.928827 2.400880 13 C 3.507885 4.506862 3.083220 3.617103 2.920196 14 C 4.061600 4.507067 3.617348 3.083444 2.517002 15 C 3.706074 4.880051 3.930338 3.030088 1.386529 16 H 4.092289 6.499773 5.234020 4.656412 1.088306 17 H 3.170315 6.499191 4.655736 5.233635 2.165186 18 H 2.630564 5.193597 3.184568 4.622370 3.386150 19 H 4.447440 5.475313 4.072481 4.672162 3.484713 20 H 5.091805 5.475036 4.672141 4.072614 2.989391 21 H 4.480617 5.195399 4.623827 3.186500 2.140828 22 H 4.335848 3.809582 3.423717 2.507360 3.382288 23 H 3.527064 3.809922 2.508014 3.424044 3.843665 11 12 13 14 15 11 C 0.000000 12 C 1.386680 0.000000 13 C 2.516870 1.515173 0.000000 14 C 2.920523 2.558964 1.558177 0.000000 15 C 2.400997 2.729048 2.558819 1.515064 0.000000 16 H 2.165166 3.379466 4.007471 3.490484 2.151434 17 H 1.088292 2.151650 3.490385 4.007787 3.379566 18 H 2.140866 1.089075 2.214503 3.538758 3.811817 19 H 2.988205 2.124743 1.098878 2.183153 3.277788 20 H 3.486073 3.278825 2.183147 1.098899 2.124800 21 H 3.386229 3.811682 3.538712 2.214549 1.089066 22 H 3.843459 3.325885 2.211021 1.095562 2.145587 23 H 3.382544 2.145669 1.095534 2.210976 3.326490 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 H 4.273623 2.468971 0.000000 19 H 4.523160 3.844084 2.574012 0.000000 20 H 3.845291 4.524608 4.218478 2.283815 0.000000 21 H 2.468788 4.273647 4.889382 4.217796 2.574286 22 H 4.285342 4.924949 4.214065 2.909696 1.748706 23 H 4.925210 4.285618 2.487423 1.748745 2.908879 21 22 23 21 H 0.000000 22 H 2.487477 0.000000 23 H 4.214658 2.367055 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 -2.404372 -0.000683 0.418511 2 6 0 -0.758708 -0.693750 -0.971691 3 6 0 -0.758355 0.695466 -0.970090 4 1 0 -2.200733 -0.001802 1.498131 5 1 0 -0.505648 -1.343183 -1.793058 6 1 0 -0.506865 1.346028 -1.791124 7 1 0 -3.487705 -0.000716 0.239603 8 8 0 -1.816012 1.147872 -0.184453 9 8 0 -1.815708 -1.148003 -0.186706 10 6 0 2.109919 -0.702694 -0.727338 11 6 0 2.109263 0.705061 -0.726232 12 6 0 1.193028 1.364474 0.079106 13 6 0 0.792325 0.777754 1.417369 14 6 0 0.792677 -0.780423 1.416055 15 6 0 1.195078 -1.364573 0.077302 16 1 0 2.649763 -1.242323 -1.503082 17 1 0 2.648584 1.246454 -1.501091 18 1 0 1.087322 2.444713 -0.010302 19 1 0 1.508042 1.140112 2.168355 20 1 0 1.507632 -1.143703 2.167350 21 1 0 1.089933 -2.444667 -0.014385 22 1 0 -0.180752 -1.185355 1.713919 23 1 0 -0.180940 1.181698 1.717002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127012 0.9486419 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 650.5276144218 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000703 0.000008 -0.000163 Ang= -0.08 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) = -500.488668913 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000002037 0.000003684 -0.000001632 2 6 0.000060180 -0.000010390 0.000019527 3 6 -0.000052959 0.000002276 -0.000017971 4 1 0.000004878 -0.000000106 0.000003113 5 1 -0.000013725 0.000000015 -0.000012787 6 1 0.000013773 0.000000055 0.000011149 7 1 0.000000095 0.000004167 -0.000000432 8 8 0.000009799 -0.000000814 0.000004871 9 8 -0.000013977 0.000004555 -0.000003070 10 6 0.000032889 0.000006932 -0.000007290 11 6 -0.000030032 0.000002564 0.000007261 12 6 0.000034046 -0.000010521 0.000010922 13 6 -0.000000149 0.000003289 -0.000007752 14 6 0.000001635 0.000002445 0.000016752 15 6 -0.000042834 -0.000009521 -0.000009676 16 1 0.000001043 0.000001366 0.000001171 17 1 -0.000001667 0.000000748 -0.000001776 18 1 -0.000009510 -0.000001889 -0.000007347 19 1 -0.000000416 0.000000382 0.000001986 20 1 -0.000001736 0.000001152 -0.000000527 21 1 0.000011765 -0.000002108 0.000005665 22 1 0.000002939 -0.000000385 -0.000009744 23 1 -0.000008073 0.000002106 -0.000002412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060180 RMS 0.000014626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020479 RMS 0.000003950 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03901 0.00086 0.00117 0.00218 0.00463 Eigenvalues --- 0.00513 0.01369 0.01412 0.01471 0.01492 Eigenvalues --- 0.01792 0.01984 0.02296 0.02351 0.02520 Eigenvalues --- 0.02899 0.03112 0.03310 0.03329 0.03729 Eigenvalues --- 0.04109 0.04285 0.04725 0.04991 0.05274 Eigenvalues --- 0.05289 0.05447 0.05458 0.06146 0.06462 Eigenvalues --- 0.08226 0.08329 0.08878 0.09345 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16202 Eigenvalues --- 0.16906 0.18907 0.23043 0.23907 0.25519 Eigenvalues --- 0.26021 0.27570 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32067 0.33292 0.33992 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40712 0.40982 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56601 -0.56451 0.17139 -0.17085 -0.14938 D23 R5 D19 D15 D61 1 0.14886 0.13130 0.11574 -0.11537 0.10631 RFO step: Lambda0=5.047605459D-10 Lambda=-1.66310792D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041338 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R2 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R3 2.69172 0.00000 0.00000 0.00006 0.00006 2.69179 R4 2.69189 0.00000 0.00000 -0.00011 -0.00011 2.69178 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R7 2.63194 0.00001 0.00000 0.00025 0.00025 2.63220 R8 4.37816 -0.00001 0.00000 -0.00238 -0.00238 4.37579 R9 2.03580 0.00000 0.00000 -0.00006 -0.00006 2.03575 R10 2.63245 -0.00001 0.00000 -0.00025 -0.00025 2.63219 R11 4.37351 0.00000 0.00000 0.00248 0.00248 4.37599 R12 4.44294 0.00000 0.00000 -0.00140 -0.00140 4.44154 R13 4.44312 -0.00001 0.00000 -0.00186 -0.00186 4.44126 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62016 0.00002 0.00000 0.00014 0.00014 2.62030 R16 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R17 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R18 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R20 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R21 2.94453 0.00000 0.00000 0.00000 0.00000 2.94453 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R23 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R24 2.86306 0.00001 0.00000 0.00011 0.00011 2.86317 R25 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R26 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07029 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92091 A2 1.91796 0.00000 0.00000 -0.00008 -0.00008 1.91789 A3 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A4 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A5 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A6 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A7 2.21891 0.00000 0.00000 -0.00039 -0.00039 2.21852 A8 1.90254 -0.00001 0.00000 -0.00026 -0.00026 1.90228 A9 1.86378 0.00000 0.00000 0.00053 0.00053 1.86431 A10 1.99478 0.00000 0.00000 -0.00026 -0.00026 1.99452 A11 1.54336 0.00000 0.00000 0.00082 0.00082 1.54417 A12 1.86542 0.00000 0.00000 0.00011 0.00011 1.86552 A13 2.21813 0.00000 0.00000 0.00041 0.00041 2.21854 A14 1.90204 0.00001 0.00000 0.00023 0.00023 1.90227 A15 1.86482 0.00000 0.00000 -0.00053 -0.00053 1.86428 A16 1.99428 0.00000 0.00000 0.00024 0.00024 1.99453 A17 1.54490 0.00000 0.00000 -0.00075 -0.00075 1.54415 A18 1.86567 0.00000 0.00000 -0.00012 -0.00012 1.86555 A19 1.82343 0.00000 0.00000 0.00046 0.00046 1.82389 A20 1.82367 0.00000 0.00000 0.00014 0.00014 1.82381 A21 1.05502 0.00000 0.00000 0.00044 0.00044 1.05546 A22 1.86553 0.00000 0.00000 -0.00007 -0.00007 1.86546 A23 1.86543 0.00000 0.00000 0.00002 0.00002 1.86545 A24 2.06758 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A25 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A26 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A27 2.06724 0.00001 0.00000 0.00018 0.00018 2.06742 A28 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09054 A29 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A30 1.72780 0.00000 0.00000 -0.00047 -0.00047 1.72734 A31 1.63633 0.00000 0.00000 -0.00062 -0.00062 1.63571 A32 1.73926 -0.00001 0.00000 0.00003 0.00003 1.73929 A33 2.09851 0.00000 0.00000 0.00029 0.00029 2.09879 A34 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A35 2.01632 0.00000 0.00000 0.00011 0.00011 2.01643 A36 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A37 1.87935 0.00000 0.00000 0.00014 0.00014 1.87949 A38 1.91106 0.00000 0.00000 -0.00008 -0.00008 1.91098 A39 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A40 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A41 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A42 1.96749 0.00000 0.00000 0.00004 0.00004 1.96752 A43 1.90726 0.00000 0.00000 0.00001 0.00002 1.90728 A44 1.94892 0.00000 0.00000 -0.00001 -0.00001 1.94891 A45 1.87953 0.00000 0.00000 -0.00009 -0.00009 1.87944 A46 1.91105 0.00000 0.00000 -0.00003 -0.00003 1.91102 A47 1.84420 0.00000 0.00000 0.00008 0.00008 1.84428 A48 1.72687 0.00000 0.00000 0.00050 0.00050 1.72737 A49 1.63530 0.00000 0.00000 0.00051 0.00051 1.63581 A50 1.73922 0.00000 0.00000 0.00002 0.00002 1.73923 A51 2.09900 0.00000 0.00000 -0.00025 -0.00025 2.09875 A52 2.08091 0.00000 0.00000 -0.00009 -0.00009 2.08082 A53 2.01655 0.00000 0.00000 -0.00012 -0.00012 2.01643 A54 2.15600 0.00000 0.00000 -0.00033 -0.00033 2.15566 A55 2.15569 0.00000 0.00000 0.00011 0.00011 2.15580 D1 2.59475 0.00000 0.00000 -0.00017 -0.00017 2.59458 D2 -2.59496 0.00000 0.00000 0.00038 0.00038 -2.59458 D3 -1.57611 0.00000 0.00000 -0.00029 -0.00029 -1.57641 D4 -0.48264 0.00000 0.00000 0.00026 0.00026 -0.48238 D5 0.48269 0.00000 0.00000 -0.00031 -0.00031 0.48238 D6 1.57616 0.00000 0.00000 0.00024 0.00024 1.57641 D7 1.92764 0.00000 0.00000 -0.00025 -0.00025 1.92739 D8 -2.24042 0.00000 0.00000 -0.00032 -0.00032 -2.24074 D9 -0.15792 0.00000 0.00000 -0.00029 -0.00029 -0.15821 D10 -1.92813 0.00000 0.00000 0.00074 0.00074 -1.92739 D11 2.24010 0.00000 0.00000 0.00063 0.00063 2.24074 D12 0.15752 0.00000 0.00000 0.00069 0.00069 0.15821 D13 0.00251 -0.00001 0.00000 -0.00254 -0.00254 -0.00003 D14 2.50862 0.00000 0.00000 -0.00098 -0.00098 2.50763 D15 -1.76454 -0.00001 0.00000 -0.00129 -0.00129 -1.76583 D16 -2.50675 0.00000 0.00000 -0.00092 -0.00092 -2.50767 D17 -0.00064 0.00001 0.00000 0.00064 0.00064 0.00000 D18 2.00938 0.00000 0.00000 0.00033 0.00033 2.00972 D19 1.76700 -0.00001 0.00000 -0.00119 -0.00119 1.76581 D20 -2.01008 0.00000 0.00000 0.00037 0.00037 -2.00971 D21 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D22 -0.09800 -0.00001 0.00000 -0.00082 -0.00082 -0.09881 D23 -2.69630 0.00000 0.00000 0.00063 0.00063 -2.69567 D24 1.91038 0.00000 0.00000 -0.00027 -0.00027 1.91011 D25 -0.98641 0.00000 0.00000 -0.00011 -0.00011 -0.98652 D26 1.13289 0.00000 0.00000 -0.00017 -0.00017 1.13272 D27 -3.11361 0.00000 0.00000 -0.00017 -0.00017 -3.11378 D28 1.25633 0.00000 0.00000 -0.00012 -0.00012 1.25621 D29 -2.90755 0.00000 0.00000 -0.00018 -0.00018 -2.90773 D30 -0.87086 0.00000 0.00000 -0.00018 -0.00018 -0.87105 D31 -3.02067 0.00001 0.00000 -0.00012 -0.00012 -3.02079 D32 -0.90137 0.00000 0.00000 -0.00018 -0.00018 -0.90155 D33 1.13531 0.00000 0.00000 -0.00018 -0.00018 1.13513 D34 0.09902 -0.00001 0.00000 -0.00021 -0.00021 0.09882 D35 2.69450 0.00000 0.00000 0.00120 0.00120 2.69570 D36 -1.91046 0.00000 0.00000 0.00037 0.00037 -1.91009 D37 0.98662 0.00000 0.00000 -0.00013 -0.00013 0.98649 D38 -1.13256 0.00000 0.00000 -0.00021 -0.00021 -1.13277 D39 3.11393 0.00000 0.00000 -0.00019 -0.00019 3.11375 D40 -1.25607 0.00000 0.00000 -0.00018 -0.00018 -1.25625 D41 2.90793 0.00000 0.00000 -0.00026 -0.00026 2.90767 D42 0.87124 0.00000 0.00000 -0.00024 -0.00024 0.87100 D43 3.02094 0.00000 0.00000 -0.00018 -0.00018 3.02075 D44 0.90175 0.00000 0.00000 -0.00026 -0.00026 0.90149 D45 -1.13494 0.00000 0.00000 -0.00024 -0.00024 -1.13518 D46 1.26769 0.00000 0.00000 -0.00011 -0.00011 1.26758 D47 -0.45436 0.00000 0.00000 -0.00010 -0.00010 -0.45446 D48 -1.26652 0.00000 0.00000 -0.00130 -0.00130 -1.26782 D49 0.45511 0.00000 0.00000 -0.00076 -0.00076 0.45435 D50 -0.00063 0.00001 0.00000 0.00062 0.00062 -0.00001 D51 -2.90036 0.00000 0.00000 0.00029 0.00029 -2.90007 D52 2.89972 0.00000 0.00000 0.00032 0.00032 2.90005 D53 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D54 1.13872 0.00000 0.00000 0.00014 0.00014 1.13885 D55 -0.60024 0.00000 0.00000 -0.00071 -0.00071 -0.60095 D56 2.99589 0.00000 0.00000 0.00044 0.00044 2.99633 D57 -1.76038 0.00000 0.00000 0.00045 0.00045 -1.75994 D58 2.78384 0.00000 0.00000 -0.00040 -0.00040 2.78344 D59 0.09679 0.00000 0.00000 0.00075 0.00075 0.09754 D60 -1.13894 0.00000 0.00000 0.00015 0.00015 -1.13878 D61 0.60169 0.00000 0.00000 -0.00080 -0.00080 0.60089 D62 -2.99670 0.00000 0.00000 0.00039 0.00039 -2.99631 D63 1.75952 0.00000 0.00000 0.00050 0.00050 1.76002 D64 -2.78303 0.00000 0.00000 -0.00045 -0.00045 -2.78349 D65 -0.09824 0.00000 0.00000 0.00073 0.00073 -0.09751 D66 1.22197 0.00000 0.00000 0.00029 0.00029 1.22226 D67 -2.95608 0.00000 0.00000 0.00036 0.00036 -2.95572 D68 -0.95888 0.00000 0.00000 0.00033 0.00033 -0.95855 D69 -0.57026 0.00000 0.00000 0.00117 0.00117 -0.56909 D70 1.53488 0.00000 0.00000 0.00123 0.00123 1.53611 D71 -2.75111 0.00000 0.00000 0.00121 0.00121 -2.74990 D72 3.01207 0.00000 0.00000 0.00003 0.00003 3.01210 D73 -1.16598 0.00000 0.00000 0.00009 0.00009 -1.16589 D74 0.83122 0.00000 0.00000 0.00007 0.00007 0.83129 D75 0.00109 0.00000 0.00000 -0.00123 -0.00123 -0.00015 D76 2.09032 0.00000 0.00000 -0.00131 -0.00131 2.08901 D77 -2.15895 0.00000 0.00000 -0.00121 -0.00121 -2.16016 D78 -2.08798 0.00000 0.00000 -0.00138 -0.00138 -2.08935 D79 0.00126 0.00000 0.00000 -0.00145 -0.00145 -0.00020 D80 2.03517 0.00000 0.00000 -0.00136 -0.00136 2.03381 D81 2.16116 0.00000 0.00000 -0.00133 -0.00133 2.15982 D82 -2.03279 0.00000 0.00000 -0.00141 -0.00141 -2.03420 D83 0.00112 0.00000 0.00000 -0.00132 -0.00132 -0.00020 D84 1.77011 0.00000 0.00000 0.00125 0.00125 1.77136 D85 -0.42151 0.00000 0.00000 0.00133 0.00133 -0.42018 D86 -2.49345 0.00000 0.00000 0.00135 0.00135 -2.49210 D87 -1.22236 0.00000 0.00000 0.00023 0.00023 -1.22213 D88 0.56824 0.00000 0.00000 0.00108 0.00108 0.56932 D89 -3.01193 0.00000 0.00000 -0.00002 -0.00002 -3.01195 D90 2.95564 0.00000 0.00000 0.00025 0.00025 2.95589 D91 -1.53695 0.00000 0.00000 0.00110 0.00110 -1.53585 D92 1.16607 0.00000 0.00000 0.00000 0.00000 1.16607 D93 0.95848 0.00000 0.00000 0.00023 0.00023 0.95871 D94 2.74908 0.00000 0.00000 0.00107 0.00107 2.75016 D95 -0.83109 -0.00001 0.00000 -0.00003 -0.00003 -0.83111 D96 0.41981 0.00000 0.00000 0.00062 0.00062 0.42043 D97 -1.77174 0.00000 0.00000 0.00059 0.00059 -1.77115 D98 2.49166 0.00000 0.00000 0.00067 0.00067 2.49234 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-8.290255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0772 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3928 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3168 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.393 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3144 -DE/DX = 0.0 ! ! R12 R(4,22) 2.3511 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3512 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3865 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3867 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5152 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0956 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0592 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8912 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8823 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7909 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7838 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3919 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1344 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.0077 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.7866 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2927 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4279 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8805 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.0895 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.979 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8462 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2641 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5162 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8949 -DE/DX = 0.0 ! ! A19 A(1,4,22) 104.4747 -DE/DX = 0.0 ! ! A20 A(1,4,23) 104.4888 -DE/DX = 0.0 ! ! A21 A(22,4,23) 60.448 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8867 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8814 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4636 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7776 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2815 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4439 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7806 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2903 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9959 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.755 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6522 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2355 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2176 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5266 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7322 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6787 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4956 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2798 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6632 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6716 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7286 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2782 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6651 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6894 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4951 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6649 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9425 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.696 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6497 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2639 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2273 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5395 -DE/DX = 0.0 ! ! A54 A(4,22,14) 123.5295 -DE/DX = 0.0 ! ! A55 A(4,23,13) 123.5121 -DE/DX = 0.0 ! ! D1 D(7,1,4,22) 148.6685 -DE/DX = 0.0 ! ! D2 D(7,1,4,23) -148.6803 -DE/DX = 0.0 ! ! D3 D(8,1,4,22) -90.3047 -DE/DX = 0.0 ! ! D4 D(8,1,4,23) -27.6535 -DE/DX = 0.0 ! ! D5 D(9,1,4,22) 27.6562 -DE/DX = 0.0 ! ! D6 D(9,1,4,23) 90.3074 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4455 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3665 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0479 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4737 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3485 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0254 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.144 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.7332 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1009 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.626 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0367 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.1292 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.2418 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.169 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.003 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6147 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4865 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.4568 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) -56.5173 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) 64.9098 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.3967 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) 71.9827 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) -166.5902 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.8968 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -173.0719 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -51.6447 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.0487 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6735 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.3836 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.461 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) 56.5293 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) -64.8911 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.4152 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) -71.9674 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) 166.6121 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9184 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 173.087 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 51.6666 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.0271 -DE/DX = 0.0 ! ! D46 D(1,4,22,14) 72.6331 -DE/DX = 0.0 ! ! D47 D(23,4,22,14) -26.0328 -DE/DX = 0.0 ! ! D48 D(1,4,23,13) -72.5662 -DE/DX = 0.0 ! ! D49 D(22,4,23,13) 26.0758 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0361 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1784 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.142 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0004 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) 65.2436 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.3915 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.652 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) -100.8626 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.5023 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5458 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) -65.2563 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4744 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.6982 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) 100.8131 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4562 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.6288 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 70.0138 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) -169.3707 -DE/DX = 0.0 ! ! D68 D(3,12,13,23) -54.9398 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.6733 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 87.9422 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.6269 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5788 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.8057 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6252 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0622 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7666 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.6989 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6323 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0721 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.6067 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.8252 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.4704 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0641 -DE/DX = 0.0 ! ! D84 D(12,13,23,4) 101.4199 -DE/DX = 0.0 ! ! D85 D(14,13,23,4) -24.1506 -DE/DX = 0.0 ! ! D86 D(19,13,23,4) -142.864 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) -70.0361 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.5578 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5707 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) 169.3455 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -88.0606 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.8108 -DE/DX = 0.0 ! ! D93 D(22,14,15,2) 54.9169 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.5108 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6177 -DE/DX = 0.0 ! ! D96 D(13,14,22,4) 24.0534 -DE/DX = 0.0 ! ! D97 D(15,14,22,4) -101.5135 -DE/DX = 0.0 ! ! D98 D(20,14,22,4) 142.7618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431703 -0.000020 0.335000 2 6 0 -0.740146 -0.694419 -0.998287 3 6 0 -0.739643 0.694797 -0.997803 4 1 0 -2.264629 -0.000282 1.420879 5 1 0 -0.459596 -1.344553 -1.810115 6 1 0 -0.460481 1.344658 -1.810407 7 1 0 -3.508378 -0.000070 0.119619 8 8 0 -1.823153 1.147971 -0.248690 9 8 0 -1.823111 -1.147905 -0.249067 10 6 0 2.118596 -0.703507 -0.657220 11 6 0 2.118110 0.704248 -0.657280 12 6 0 1.175305 1.364428 0.116131 13 6 0 0.729564 0.778849 1.440579 14 6 0 0.729731 -0.779328 1.440542 15 6 0 1.177013 -1.364620 0.116613 16 1 0 2.684242 -1.243835 -1.413858 17 1 0 2.683363 1.244943 -1.413929 18 1 0 1.072837 2.444606 0.022327 19 1 0 1.419572 1.141735 2.215005 20 1 0 1.418860 -1.142080 2.215842 21 1 0 1.074865 -2.444775 0.022306 22 1 0 -0.253259 -1.183900 1.705702 23 1 0 -0.253203 1.183154 1.706854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263009 0.000000 3 C 2.263229 1.389217 0.000000 4 H 1.098658 2.942489 2.942574 0.000000 5 H 3.209126 1.077240 2.212968 3.937580 0.000000 6 H 3.208839 2.212598 1.077300 3.937642 2.689212 7 H 1.098007 3.065118 3.065513 1.800053 3.850530 8 O 1.424398 2.264775 1.393030 2.073848 3.241915 9 O 1.424485 1.392765 2.264964 2.073812 2.081998 10 C 4.710054 2.879030 3.200121 4.901600 2.896062 11 C 4.709714 3.200341 2.877984 4.901378 3.488722 12 C 3.862659 3.024852 2.314364 3.924022 3.704309 13 C 3.438394 3.206031 2.848041 3.093966 4.060781 14 C 3.438635 2.848796 3.205875 3.094105 3.507242 15 C 3.864280 2.316823 3.026002 3.925230 2.528076 16 H 5.547835 3.492991 3.956561 5.837249 3.170312 17 H 5.547304 3.956551 3.491817 5.836895 4.091533 18 H 4.284363 3.765905 2.718011 4.367162 4.479277 19 H 4.435126 4.284984 3.896678 3.938042 5.090628 20 H 4.434942 3.897734 4.284947 3.937482 4.447237 21 H 4.286097 2.720224 3.766958 4.368498 2.631126 22 H 2.833022 2.790737 3.327915 2.351103 3.525529 23 H 2.833329 3.328692 2.791109 2.351199 4.336009 6 7 8 9 10 6 H 0.000000 7 H 3.850062 0.000000 8 O 2.081952 2.072109 0.000000 9 O 3.241514 2.072096 2.295876 0.000000 10 C 3.489478 5.723735 4.374043 3.987622 0.000000 11 C 2.896370 5.723374 3.987153 4.373823 1.407755 12 C 2.527397 4.878397 3.028316 3.928827 2.400880 13 C 3.507885 4.506862 3.083220 3.617103 2.920196 14 C 4.061600 4.507067 3.617348 3.083444 2.517002 15 C 3.706074 4.880051 3.930338 3.030088 1.386529 16 H 4.092289 6.499773 5.234020 4.656412 1.088306 17 H 3.170315 6.499191 4.655736 5.233635 2.165186 18 H 2.630564 5.193597 3.184568 4.622370 3.386150 19 H 4.447440 5.475313 4.072481 4.672162 3.484713 20 H 5.091805 5.475036 4.672141 4.072614 2.989391 21 H 4.480617 5.195399 4.623827 3.186500 2.140828 22 H 4.335848 3.809582 3.423717 2.507360 3.382288 23 H 3.527064 3.809922 2.508014 3.424044 3.843665 11 12 13 14 15 11 C 0.000000 12 C 1.386680 0.000000 13 C 2.516870 1.515173 0.000000 14 C 2.920523 2.558964 1.558177 0.000000 15 C 2.400997 2.729048 2.558819 1.515064 0.000000 16 H 2.165166 3.379466 4.007471 3.490484 2.151434 17 H 1.088292 2.151650 3.490385 4.007787 3.379566 18 H 2.140866 1.089075 2.214503 3.538758 3.811817 19 H 2.988205 2.124743 1.098878 2.183153 3.277788 20 H 3.486073 3.278825 2.183147 1.098899 2.124800 21 H 3.386229 3.811682 3.538712 2.214549 1.089066 22 H 3.843459 3.325885 2.211021 1.095562 2.145587 23 H 3.382544 2.145669 1.095534 2.210976 3.326490 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 H 4.273623 2.468971 0.000000 19 H 4.523160 3.844084 2.574012 0.000000 20 H 3.845291 4.524608 4.218478 2.283815 0.000000 21 H 2.468788 4.273647 4.889382 4.217796 2.574286 22 H 4.285342 4.924949 4.214065 2.909696 1.748706 23 H 4.925210 4.285618 2.487423 1.748745 2.908879 21 22 23 21 H 0.000000 22 H 2.487477 0.000000 23 H 4.214658 2.367055 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 -2.404372 -0.000683 0.418511 2 6 0 -0.758708 -0.693750 -0.971691 3 6 0 -0.758355 0.695466 -0.970090 4 1 0 -2.200733 -0.001802 1.498131 5 1 0 -0.505648 -1.343183 -1.793058 6 1 0 -0.506865 1.346028 -1.791124 7 1 0 -3.487705 -0.000716 0.239603 8 8 0 -1.816012 1.147872 -0.184453 9 8 0 -1.815708 -1.148003 -0.186706 10 6 0 2.109919 -0.702694 -0.727338 11 6 0 2.109263 0.705061 -0.726232 12 6 0 1.193028 1.364474 0.079106 13 6 0 0.792325 0.777754 1.417369 14 6 0 0.792677 -0.780423 1.416055 15 6 0 1.195078 -1.364573 0.077302 16 1 0 2.649763 -1.242323 -1.503082 17 1 0 2.648584 1.246454 -1.501091 18 1 0 1.087322 2.444713 -0.010302 19 1 0 1.508042 1.140112 2.168355 20 1 0 1.507632 -1.143703 2.167350 21 1 0 1.089933 -2.444667 -0.014385 22 1 0 -0.180752 -1.185355 1.713919 23 1 0 -0.180940 1.181698 1.717002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127012 0.9486419 ********************************************************************** 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51152 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08377 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22883 0.23612 0.24270 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84203 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14919 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42714 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97836 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14079 2.16028 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27982 2.29195 2.30955 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36204 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 3 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 4 2PY -0.00030 0.00029 0.00000 0.00000 -0.00008 5 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 6 3S -0.00198 -0.00206 -0.01350 0.00274 0.00003 7 3PX -0.00030 -0.00031 -0.00060 0.00136 0.00002 8 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 9 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 10 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 11 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 12 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 13 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 14 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 15 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00012 0.70958 -0.69474 17 2S 0.00030 0.00007 -0.00038 0.03498 -0.03523 18 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00035 19 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 20 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 21 3S -0.00225 0.00023 0.00089 -0.00735 0.01891 22 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 23 3PY 0.00064 0.00007 0.00057 0.00042 0.00481 24 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 25 4XX 0.00012 -0.00003 0.00007 -0.00646 0.00604 26 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 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-0.00027 187 2S 0.00361 -0.00841 -0.02547 -0.00039 -0.00001 188 23 H 1S -0.00817 0.00000 0.00038 0.00000 0.00000 189 2S -0.02545 0.00041 0.00361 0.00000 -0.00015 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16630 188 23 H 1S -0.00003 -0.00165 0.21593 189 2S -0.00165 -0.00907 0.11186 0.16626 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70992 3 2PX 0.72995 4 2PY 0.53058 5 2PZ 0.72499 6 3S 0.45533 7 3PX 0.24757 8 3PY 0.09849 9 3PZ 0.23707 10 4XX 0.01406 11 4YY 0.00335 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70397 18 2PX 0.59321 19 2PY 0.75704 20 2PZ 0.65435 21 3S 0.49483 22 3PX 0.25388 23 3PY 0.17393 24 3PZ 0.26765 25 4XX -0.00743 26 4YY 0.00525 27 4ZZ -0.00002 28 4XY 0.01113 29 4XZ 0.01090 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70391 33 2PX 0.59314 34 2PY 0.75713 35 2PZ 0.65423 36 3S 0.49512 37 3PX 0.25387 38 3PY 0.17405 39 3PZ 0.26756 40 4XX -0.00742 41 4YY 0.00528 42 4ZZ -0.00003 43 4XY 0.01111 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54161 47 2S 0.31782 48 5 H 1S 0.52970 49 2S 0.30211 50 6 H 1S 0.52971 51 2S 0.30215 52 7 H 1S 0.54013 53 2S 0.30935 54 8 O 1S 1.99234 55 2S 0.89931 56 2PX 0.93690 57 2PY 0.96341 58 2PZ 1.01257 59 3S 1.00627 60 3PX 0.52119 61 3PY 0.55952 62 3PZ 0.56900 63 4XX 0.00129 64 4YY -0.00121 65 4ZZ -0.00486 66 4XY 0.00765 67 4XZ 0.00372 68 4YZ 0.00695 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93698 72 2PY 0.96369 73 2PZ 1.01223 74 3S 1.00624 75 3PX 0.52119 76 3PY 0.55969 77 3PZ 0.56865 78 4XX 0.00128 79 4YY -0.00123 80 4ZZ -0.00483 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99191 85 2S 0.70503 86 2PX 0.64890 87 2PY 0.74800 88 2PZ 0.68315 89 3S 0.50000 90 3PX 0.32208 91 3PY 0.20195 92 3PZ 0.30106 93 4XX -0.01177 94 4YY 0.00154 95 4ZZ -0.00526 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70499 101 2PX 0.64897 102 2PY 0.74791 103 2PZ 0.68318 104 3S 0.50004 105 3PX 0.32190 106 3PY 0.20211 107 3PZ 0.30108 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00529 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70382 116 2PX 0.61237 117 2PY 0.72531 118 2PZ 0.68242 119 3S 0.59634 120 3PX 0.32758 121 3PY 0.24316 122 3PZ 0.25793 123 4XX -0.01514 124 4YY 0.01156 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72501 132 2PY 0.68458 133 2PZ 0.69613 134 3S 0.58932 135 3PX 0.33283 136 3PY 0.27005 137 3PZ 0.28728 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00715 142 4XZ 0.00970 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68131 146 2PX 0.72497 147 2PY 0.68462 148 2PZ 0.69615 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27015 152 3PZ 0.28725 153 4XX 0.00504 154 4YY -0.00216 155 4ZZ -0.00062 156 4XY 0.00717 157 4XZ 0.00968 158 4YZ 0.00761 159 15 C 1S 1.99262 160 2S 0.70385 161 2PX 0.61232 162 2PY 0.72539 163 2PZ 0.68250 164 3S 0.59605 165 3PX 0.32781 166 3PY 0.24306 167 3PZ 0.25793 168 4XX -0.01516 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00661 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35111 178 18 H 1S 0.53359 179 2S 0.34359 180 19 H 1S 0.52953 181 2S 0.32408 182 20 H 1S 0.52952 183 2S 0.32410 184 21 H 1S 0.53358 185 2S 0.34363 186 22 H 1S 0.53198 187 2S 0.32147 188 23 H 1S 0.53199 189 2S 0.32149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669034 -0.058166 -0.058185 0.360637 0.005651 0.005646 2 C -0.058166 4.923570 0.490224 0.004893 0.381022 -0.042174 3 C -0.058185 0.490224 4.923853 0.004880 -0.042184 0.381029 4 H 0.360637 0.004893 0.004880 0.665456 -0.000393 -0.000394 5 H 0.005651 0.381022 -0.042184 -0.000393 0.540618 -0.000191 6 H 0.005646 -0.042174 0.381029 -0.000394 -0.000191 0.540800 7 H 0.366206 0.003977 0.003986 -0.072758 0.000081 0.000082 8 O 0.255714 -0.039167 0.230570 -0.050922 0.002501 -0.036741 9 O 0.255595 0.230712 -0.039173 -0.050918 -0.036727 0.002499 10 C -0.000126 -0.016780 -0.022805 -0.000061 -0.004211 0.002103 11 C -0.000127 -0.022866 -0.017018 -0.000062 0.002111 -0.004218 12 C 0.000260 -0.006332 0.109804 0.000715 0.001040 -0.018690 13 C -0.000443 -0.014443 -0.004169 0.000519 0.000286 0.000467 14 C -0.000447 -0.004072 -0.014394 0.000526 0.000456 0.000285 15 C 0.000262 0.109520 -0.006314 0.000712 -0.018574 0.001042 16 H 0.000000 0.000633 -0.000073 0.000000 0.000297 0.000020 17 H 0.000000 -0.000075 0.000629 0.000000 0.000020 0.000299 18 H -0.000038 0.001104 -0.008923 0.000009 -0.000034 -0.000385 19 H -0.000014 0.000341 0.002067 0.000088 0.000003 -0.000059 20 H -0.000014 0.002061 0.000341 0.000088 -0.000059 0.000003 21 H -0.000038 -0.008884 0.001095 0.000009 -0.000375 -0.000033 22 H -0.000292 -0.010527 0.000553 -0.001805 0.000522 -0.000050 23 H -0.000289 0.000554 -0.010481 -0.001797 -0.000050 0.000522 7 8 9 10 11 12 1 C 0.366206 0.255714 0.255595 -0.000126 -0.000127 0.000260 2 C 0.003977 -0.039167 0.230712 -0.016780 -0.022866 -0.006332 3 C 0.003986 0.230570 -0.039173 -0.022805 -0.017018 0.109804 4 H -0.072758 -0.050922 -0.050918 -0.000061 -0.000062 0.000715 5 H 0.000081 0.002501 -0.036727 -0.004211 0.002111 0.001040 6 H 0.000082 -0.036741 0.002499 0.002103 -0.004218 -0.018690 7 H 0.618371 -0.035490 -0.035479 0.000006 0.000006 -0.000074 8 O -0.035490 8.190687 -0.042481 0.000473 0.000584 -0.010809 9 O -0.035479 -0.042481 8.190453 0.000576 0.000475 -0.000390 10 C 0.000006 0.000473 0.000576 4.905869 0.509931 -0.043918 11 C 0.000006 0.000584 0.000475 0.509931 4.906624 0.553214 12 C -0.000074 -0.010809 -0.000390 -0.043918 0.553214 4.999434 13 C 0.000065 -0.004489 0.000324 -0.031234 -0.023504 0.374440 14 C 0.000065 0.000317 -0.004502 -0.023535 -0.031226 -0.033017 15 C -0.000074 -0.000387 -0.010785 0.553612 -0.043976 -0.022709 16 H 0.000000 0.000001 -0.000014 0.367122 -0.051765 0.006078 17 H 0.000000 -0.000014 0.000001 -0.051736 0.367141 -0.052129 18 H 0.000000 0.000524 -0.000011 0.007381 -0.042418 0.361909 19 H -0.000002 0.000029 -0.000028 0.001692 -0.005875 -0.039431 20 H -0.000002 -0.000028 0.000029 -0.005854 0.001684 0.002391 21 H 0.000000 -0.000011 0.000523 -0.042415 0.007378 0.000136 22 H 0.000259 0.000124 0.013092 0.003488 0.001075 0.001383 23 H 0.000258 0.013059 0.000123 0.001072 0.003498 -0.033814 13 14 15 16 17 18 1 C -0.000443 -0.000447 0.000262 0.000000 0.000000 -0.000038 2 C -0.014443 -0.004072 0.109520 0.000633 -0.000075 0.001104 3 C -0.004169 -0.014394 -0.006314 -0.000073 0.000629 -0.008923 4 H 0.000519 0.000526 0.000712 0.000000 0.000000 0.000009 5 H 0.000286 0.000456 -0.018574 0.000297 0.000020 -0.000034 6 H 0.000467 0.000285 0.001042 0.000020 0.000299 -0.000385 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004489 0.000317 -0.000387 0.000001 -0.000014 0.000524 9 O 0.000324 -0.004502 -0.010785 -0.000014 0.000001 -0.000011 10 C -0.031234 -0.023535 0.553612 0.367122 -0.051736 0.007381 11 C -0.023504 -0.031226 -0.043976 -0.051765 0.367141 -0.042418 12 C 0.374440 -0.033017 -0.022709 0.006078 -0.052129 0.361909 13 C 5.060595 0.333672 -0.033031 -0.000156 0.005697 -0.051193 14 C 0.333672 5.060534 0.374520 0.005699 -0.000155 0.005215 15 C -0.033031 0.374520 4.999112 -0.052125 0.006076 0.000138 16 H -0.000156 0.005699 -0.052125 0.624235 -0.007408 -0.000145 17 H 0.005697 -0.000155 0.006076 -0.007408 0.624205 -0.007992 18 H -0.051193 0.005215 0.000138 -0.000145 -0.007992 0.613637 19 H 0.375813 -0.034051 0.002377 -0.000001 -0.000050 -0.000657 20 H -0.034072 0.375835 -0.039442 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051205 0.361918 -0.007996 -0.000145 -0.000004 22 H -0.027667 0.352734 -0.033807 -0.000199 0.000017 -0.000156 23 H 0.352764 -0.027678 0.001393 0.000017 -0.000199 -0.000667 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000292 -0.000289 2 C 0.000341 0.002061 -0.008884 -0.010527 0.000554 3 C 0.002067 0.000341 0.001095 0.000553 -0.010481 4 H 0.000088 0.000088 0.000009 -0.001805 -0.001797 5 H 0.000003 -0.000059 -0.000375 0.000522 -0.000050 6 H -0.000059 0.000003 -0.000033 -0.000050 0.000522 7 H -0.000002 -0.000002 0.000000 0.000259 0.000258 8 O 0.000029 -0.000028 -0.000011 0.000124 0.013059 9 O -0.000028 0.000029 0.000523 0.013092 0.000123 10 C 0.001692 -0.005854 -0.042415 0.003488 0.001072 11 C -0.005875 0.001684 0.007378 0.001075 0.003498 12 C -0.039431 0.002391 0.000136 0.001383 -0.033814 13 C 0.375813 -0.034072 0.005215 -0.027667 0.352764 14 C -0.034051 0.375835 -0.051205 0.352734 -0.027678 15 C 0.002377 -0.039442 0.361918 -0.033807 0.001393 16 H -0.000001 -0.000050 -0.007996 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000657 -0.000112 -0.000004 -0.000156 -0.000667 19 H 0.602082 -0.012448 -0.000112 0.004407 -0.042557 20 H -0.012448 0.602115 -0.000656 -0.042585 0.004403 21 H -0.000112 -0.000656 0.613632 -0.000665 -0.000156 22 H 0.004407 -0.042585 -0.000665 0.605961 -0.012409 23 H -0.042557 0.004403 -0.000156 -0.012409 0.605912 Mulliken charges: 1 1 C 0.199172 2 C 0.074874 3 C 0.074688 4 H 0.140577 5 H 0.168190 6 H 0.168137 7 H 0.150514 8 O -0.474046 9 O -0.473895 10 C -0.110649 11 C -0.110665 12 C -0.149490 13 C -0.285457 14 C -0.285577 15 C -0.149457 16 H 0.115831 17 H 0.115820 18 H 0.122819 19 H 0.146384 20 H 0.146373 21 H 0.122790 22 H 0.146546 23 H 0.146521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490264 2 C 0.243064 3 C 0.242825 8 O -0.474046 9 O -0.473895 10 C 0.005182 11 C 0.005155 12 C -0.026671 13 C 0.007448 14 C 0.007342 15 C -0.026667 Electronic spatial extent (au): = 1462.9219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0010 Z= -0.2507 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0603 YY= -66.2577 ZZ= -61.0978 XY= 0.0031 XZ= -2.5910 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5884 YY= -1.7858 ZZ= 3.3742 XY= 0.0031 XZ= -2.5910 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3394 YYY= 0.0099 ZZZ= -4.5871 XYY= 4.5856 XXY= -0.0154 XXZ= 2.3229 XZZ= -4.2935 YZZ= -0.0055 YYZ= -4.6296 XYZ= 0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4105 YYYY= -454.0231 ZZZZ= -400.8076 XXXY= 0.0366 XXXZ= -25.2323 YYYX= -0.0023 YYYZ= -0.0031 ZZZX= 1.4141 ZZZY= 0.0225 XXYY= -270.3192 XXZZ= -230.4654 YYZZ= -137.0174 XXYZ= -0.0226 YYXZ= -2.4747 ZZXY= -0.0060 N-N= 6.505276144218D+02 E-N=-2.466023855907D+03 KE= 4.958566730932D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176879 29.026248 2 O -19.176786 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238017 15.892083 6 O -10.186447 15.888482 7 O -10.186398 15.886032 8 O -10.180367 15.882765 9 O -10.180190 15.889177 10 O -10.169362 15.876101 11 O -10.168858 15.885776 12 O -1.107164 2.296516 13 O -1.013193 2.785724 14 O -0.829083 1.400525 15 O -0.765909 1.721694 16 O -0.733692 1.473747 17 O -0.728675 1.513930 18 O -0.643759 1.895222 19 O -0.614529 1.756578 20 O -0.603984 1.457170 21 O -0.584674 1.408520 22 O -0.532370 1.336110 23 O -0.511524 1.178857 24 O -0.494177 0.996013 25 O -0.470195 1.352500 26 O -0.446716 1.573896 27 O -0.443552 1.142203 28 O -0.441060 1.574482 29 O -0.405578 1.357449 30 O -0.397902 1.212970 31 O -0.389631 1.719259 32 O -0.384145 1.292240 33 O -0.373272 1.574659 34 O -0.355256 2.367387 35 O -0.348811 1.413595 36 O -0.328582 1.796768 37 O -0.319426 1.469940 38 O -0.317077 1.391318 39 O -0.286255 1.368498 40 O -0.198002 1.279599 41 O -0.185595 1.798698 42 V -0.006983 1.479563 43 V 0.010186 1.673671 44 V 0.083774 0.939914 45 V 0.112320 0.984337 46 V 0.119129 1.770390 47 V 0.122482 1.842123 48 V 0.123163 1.000708 49 V 0.135171 1.073500 50 V 0.144249 1.535402 51 V 0.145258 1.041259 52 V 0.163937 1.653283 53 V 0.171447 1.388523 54 V 0.177645 1.367691 55 V 0.192701 1.270983 56 V 0.197761 2.353110 57 V 0.203003 1.219663 58 V 0.228835 1.315038 59 V 0.236117 1.143481 60 V 0.242705 1.412106 61 V 0.249121 1.439821 62 V 0.304394 1.683464 63 V 0.313626 1.479591 64 V 0.326620 1.752133 65 V 0.370133 2.525757 66 V 0.432160 1.929598 67 V 0.473976 1.814283 68 V 0.477966 1.842624 69 V 0.491397 1.615914 70 V 0.508286 2.036123 71 V 0.523165 2.095788 72 V 0.546523 2.522241 73 V 0.547876 1.756325 74 V 0.548671 2.108295 75 V 0.568899 2.371403 76 V 0.579350 2.171808 77 V 0.607436 2.323758 78 V 0.613358 1.950968 79 V 0.618232 1.942525 80 V 0.636313 2.358950 81 V 0.663095 2.521646 82 V 0.678634 2.531985 83 V 0.712838 2.399565 84 V 0.722933 2.418563 85 V 0.740946 2.512556 86 V 0.751908 2.579654 87 V 0.775354 2.174063 88 V 0.795759 2.393650 89 V 0.798767 2.614780 90 V 0.810671 2.533488 91 V 0.828476 2.500823 92 V 0.842032 2.285538 93 V 0.854433 2.766098 94 V 0.864513 2.706364 95 V 0.880611 2.597167 96 V 0.884459 2.490047 97 V 0.885202 2.709935 98 V 0.887092 2.868241 99 V 0.898058 2.577321 100 V 0.913811 2.700647 101 V 0.937171 2.656060 102 V 0.940288 2.589321 103 V 0.951220 2.714874 104 V 1.007943 2.256269 105 V 1.014402 2.335694 106 V 1.022978 2.836232 107 V 1.027207 2.465555 108 V 1.092058 3.076158 109 V 1.099186 2.654878 110 V 1.114151 2.822842 111 V 1.149195 2.615989 112 V 1.151819 2.999902 113 V 1.189409 2.470830 114 V 1.204057 2.548050 115 V 1.251293 2.394822 116 V 1.264419 2.522660 117 V 1.367266 2.620241 118 V 1.370423 2.851709 119 V 1.398330 2.557529 120 V 1.427138 2.655676 121 V 1.432157 2.569745 122 V 1.438579 2.643474 123 V 1.475731 2.604501 124 V 1.492053 2.727406 125 V 1.526431 2.731790 126 V 1.585296 2.729159 127 V 1.639976 2.848200 128 V 1.661064 2.867763 129 V 1.720427 2.847833 130 V 1.723418 2.955883 131 V 1.758450 2.890025 132 V 1.770892 3.084065 133 V 1.794196 3.089675 134 V 1.860003 3.080327 135 V 1.877761 3.223128 136 V 1.885332 3.369041 137 V 1.908418 3.243813 138 V 1.935588 3.247671 139 V 1.958249 3.419715 140 V 1.976507 3.549552 141 V 1.978363 3.700339 142 V 1.981029 3.550434 143 V 2.000551 3.502671 144 V 2.019375 3.666109 145 V 2.041547 3.521448 146 V 2.088880 3.490905 147 V 2.120241 3.689714 148 V 2.140793 3.517675 149 V 2.160278 3.640939 150 V 2.230071 3.505868 151 V 2.254873 3.549572 152 V 2.262049 3.557661 153 V 2.279823 3.600117 154 V 2.291954 3.680070 155 V 2.309553 3.817517 156 V 2.318533 3.601927 157 V 2.371178 3.779112 158 V 2.401506 3.844955 159 V 2.434367 3.875164 160 V 2.448093 3.771397 161 V 2.451441 3.854191 162 V 2.484072 3.927505 163 V 2.522294 3.909446 164 V 2.545398 4.007137 165 V 2.598893 4.362567 166 V 2.627395 4.427826 167 V 2.645171 4.262153 168 V 2.675698 4.223219 169 V 2.692957 4.304581 170 V 2.694420 4.368992 171 V 2.736155 4.291630 172 V 2.765953 4.303116 173 V 2.803866 4.577564 174 V 2.866857 4.485899 175 V 2.879921 4.651854 176 V 2.944564 4.768109 177 V 3.105788 4.916611 178 V 3.131181 4.838718 179 V 4.006254 10.862567 180 V 4.105728 10.794540 181 V 4.127669 10.147715 182 V 4.252014 10.394842 183 V 4.268097 10.249999 184 V 4.362044 10.479274 185 V 4.370189 10.258824 186 V 4.448552 10.340463 187 V 4.489354 10.367768 188 V 4.649641 10.705341 189 V 4.874496 11.552481 Total kinetic energy from orbitals= 4.958566730932D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FTS|RB3LYP|6-31G(d)|C9H12O2|SJP115|11-M ar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4 31703061,-0.0000203592,0.3349998216|C,-0.7401456613,-0.694419452,-0.99 82873127|C,-0.7396425341,0.6947969531,-0.9978034006|H,-2.2646288061,-0 .0002818269,1.4208794327|H,-0.4595956393,-1.3445532362,-1.8101147512|H ,-0.4604811292,1.3446581252,-1.8104073755|H,-3.5083784161,-0.000070294 8,0.1196193751|O,-1.8231531764,1.1479711794,-0.2486897261|O,-1.8231109 323,-1.1479050518,-0.2490667056|C,2.118595554,-0.7035073251,-0.6572196 604|C,2.1181096501,0.7042478797,-0.6572800776|C,1.1753050839,1.3644280 467,0.1161307719|C,0.7295640259,0.7788487401,1.4405787753|C,0.72973065 68,-0.7793283393,1.4405424236|C,1.1770133127,-1.3646198114,0.116612841 9|H,2.6842416739,-1.2438349503,-1.4138577399|H,2.6833630026,1.24494280 3,-1.4139285944|H,1.0728371764,2.4446062575,0.0223271184|H,1.419572261 4,1.1417345991,2.2150050837|H,1.4188603166,-1.1420803708,2.2158419663| H,1.0748651752,-2.4447753648,0.0223058864|H,-0.2532590274,-1.183900220 8,1.7057023793|H,-0.2532025065,1.1831540196,1.7068544677||Version=EM64 W-G09RevD.01|State=1-A|HF=-500.4886689|RMSD=3.409e-009|RMSF=1.463e-005 |Dipole=-0.1113472,-0.0004622,-0.1024361|Quadrupole=-1.046716,-1.32769 1,2.374407,0.0007372,-2.0464239,0.0001609|PG=C01 [X(C9H12O2)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 1 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 16:38:27 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.431703061,-0.0000203592,0.3349998216 C,0,-0.7401456613,-0.694419452,-0.9982873127 C,0,-0.7396425341,0.6947969531,-0.9978034006 H,0,-2.2646288061,-0.0002818269,1.4208794327 H,0,-0.4595956393,-1.3445532362,-1.8101147512 H,0,-0.4604811292,1.3446581252,-1.8104073755 H,0,-3.5083784161,-0.0000702948,0.1196193751 O,0,-1.8231531764,1.1479711794,-0.2486897261 O,0,-1.8231109323,-1.1479050518,-0.2490667056 C,0,2.118595554,-0.7035073251,-0.6572196604 C,0,2.1181096501,0.7042478797,-0.6572800776 C,0,1.1753050839,1.3644280467,0.1161307719 C,0,0.7295640259,0.7788487401,1.4405787753 C,0,0.7297306568,-0.7793283393,1.4405424236 C,0,1.1770133127,-1.3646198114,0.1166128419 H,0,2.6842416739,-1.2438349503,-1.4138577399 H,0,2.6833630026,1.244942803,-1.4139285944 H,0,1.0728371764,2.4446062575,0.0223271184 H,0,1.4195722614,1.1417345991,2.2150050837 H,0,1.4188603166,-1.1420803708,2.2158419663 H,0,1.0748651752,-2.4447753648,0.0223058864 H,0,-0.2532590274,-1.1839002208,1.7057023793 H,0,-0.2532025065,1.1831540196,1.7068544677 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4245 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0772 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3928 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3168 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.393 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3144 calculate D2E/DX2 analytically ! ! R12 R(4,22) 2.3511 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.3512 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3865 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3867 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5152 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0956 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0592 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.8912 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.8823 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7909 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7838 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3919 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1344 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.0077 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 106.7866 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2927 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.4279 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 106.8805 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.0895 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.979 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 106.8462 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2641 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.5162 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 106.8949 calculate D2E/DX2 analytically ! ! A19 A(1,4,22) 104.4747 calculate D2E/DX2 analytically ! ! A20 A(1,4,23) 104.4888 calculate D2E/DX2 analytically ! ! A21 A(22,4,23) 60.448 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8867 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8814 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4636 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7776 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2815 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4439 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7806 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2903 calculate D2E/DX2 analytically ! ! A30 A(3,12,11) 98.9959 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 93.755 calculate D2E/DX2 analytically ! ! A32 A(3,12,18) 99.6522 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2355 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2176 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.5266 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.7322 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.6787 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.4956 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.2798 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 111.6632 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6716 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7286 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.2782 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 111.6651 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.6894 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.4951 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6649 calculate D2E/DX2 analytically ! ! A48 A(2,15,10) 98.9425 calculate D2E/DX2 analytically ! ! A49 A(2,15,14) 93.696 calculate D2E/DX2 analytically ! ! A50 A(2,15,21) 99.6497 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.2639 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2273 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5395 calculate D2E/DX2 analytically ! ! A54 A(4,22,14) 123.5295 calculate D2E/DX2 analytically ! ! A55 A(4,23,13) 123.5121 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,22) 148.6685 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,23) -148.6803 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,22) -90.3047 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,23) -27.6535 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,22) 27.6562 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,23) 90.3074 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4455 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3665 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0479 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4737 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3485 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0254 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.144 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.7332 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,12) -101.1009 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.626 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0367 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,12) 115.1292 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,6) 101.2418 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,8) -115.169 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,12) -0.003 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6147 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4865 calculate D2E/DX2 analytically ! ! D24 D(15,2,9,1) 109.4568 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,10) -56.5173 calculate D2E/DX2 analytically ! ! D26 D(3,2,15,14) 64.9098 calculate D2E/DX2 analytically ! ! D27 D(3,2,15,21) -178.3967 calculate D2E/DX2 analytically ! ! D28 D(5,2,15,10) 71.9827 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,14) -166.5902 calculate D2E/DX2 analytically ! ! D30 D(5,2,15,21) -49.8968 calculate D2E/DX2 analytically ! ! D31 D(9,2,15,10) -173.0719 calculate D2E/DX2 analytically ! ! D32 D(9,2,15,14) -51.6447 calculate D2E/DX2 analytically ! ! D33 D(9,2,15,21) 65.0487 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6735 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.3836 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,1) -109.461 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,11) 56.5293 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,13) -64.8911 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,18) 178.4152 calculate D2E/DX2 analytically ! ! D40 D(6,3,12,11) -71.9674 calculate D2E/DX2 analytically ! ! D41 D(6,3,12,13) 166.6121 calculate D2E/DX2 analytically ! ! D42 D(6,3,12,18) 49.9184 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,11) 173.087 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,13) 51.6666 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,18) -65.0271 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,14) 72.6331 calculate D2E/DX2 analytically ! ! D47 D(23,4,22,14) -26.0328 calculate D2E/DX2 analytically ! ! D48 D(1,4,23,13) -72.5662 calculate D2E/DX2 analytically ! ! D49 D(22,4,23,13) 26.0758 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0361 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -166.1784 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 166.142 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0004 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,2) 65.2436 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -34.3915 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 171.652 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,2) -100.8626 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 159.5023 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 5.5458 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,3) -65.2563 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 34.4744 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -171.6982 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,3) 100.8131 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -159.4562 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -5.6288 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,14) 70.0138 calculate D2E/DX2 analytically ! ! D67 D(3,12,13,19) -169.3707 calculate D2E/DX2 analytically ! ! D68 D(3,12,13,23) -54.9398 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -32.6733 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 87.9422 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.6269 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 172.5788 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -66.8057 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 47.6252 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0622 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 119.7666 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.6989 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -119.6323 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0721 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.6067 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.8252 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.4704 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0641 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,4) 101.4199 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,4) -24.1506 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,4) -142.864 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,2) -70.0361 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 32.5578 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -172.5707 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,2) 169.3455 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -88.0606 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 66.8108 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,2) 54.9169 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5108 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -47.6177 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,4) 24.0534 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,4) -101.5135 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,4) 142.7618 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431703 -0.000020 0.335000 2 6 0 -0.740146 -0.694419 -0.998287 3 6 0 -0.739643 0.694797 -0.997803 4 1 0 -2.264629 -0.000282 1.420879 5 1 0 -0.459596 -1.344553 -1.810115 6 1 0 -0.460481 1.344658 -1.810407 7 1 0 -3.508378 -0.000070 0.119619 8 8 0 -1.823153 1.147971 -0.248690 9 8 0 -1.823111 -1.147905 -0.249067 10 6 0 2.118596 -0.703507 -0.657220 11 6 0 2.118110 0.704248 -0.657280 12 6 0 1.175305 1.364428 0.116131 13 6 0 0.729564 0.778849 1.440579 14 6 0 0.729731 -0.779328 1.440542 15 6 0 1.177013 -1.364620 0.116613 16 1 0 2.684242 -1.243835 -1.413858 17 1 0 2.683363 1.244943 -1.413929 18 1 0 1.072837 2.444606 0.022327 19 1 0 1.419572 1.141735 2.215005 20 1 0 1.418860 -1.142080 2.215842 21 1 0 1.074865 -2.444775 0.022306 22 1 0 -0.253259 -1.183900 1.705702 23 1 0 -0.253203 1.183154 1.706854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263009 0.000000 3 C 2.263229 1.389217 0.000000 4 H 1.098658 2.942489 2.942574 0.000000 5 H 3.209126 1.077240 2.212968 3.937580 0.000000 6 H 3.208839 2.212598 1.077300 3.937642 2.689212 7 H 1.098007 3.065118 3.065513 1.800053 3.850530 8 O 1.424398 2.264775 1.393030 2.073848 3.241915 9 O 1.424485 1.392765 2.264964 2.073812 2.081998 10 C 4.710054 2.879030 3.200121 4.901600 2.896062 11 C 4.709714 3.200341 2.877984 4.901378 3.488722 12 C 3.862659 3.024852 2.314364 3.924022 3.704309 13 C 3.438394 3.206031 2.848041 3.093966 4.060781 14 C 3.438635 2.848796 3.205875 3.094105 3.507242 15 C 3.864280 2.316823 3.026002 3.925230 2.528076 16 H 5.547835 3.492991 3.956561 5.837249 3.170312 17 H 5.547304 3.956551 3.491817 5.836895 4.091533 18 H 4.284363 3.765905 2.718011 4.367162 4.479277 19 H 4.435126 4.284984 3.896678 3.938042 5.090628 20 H 4.434942 3.897734 4.284947 3.937482 4.447237 21 H 4.286097 2.720224 3.766958 4.368498 2.631126 22 H 2.833022 2.790737 3.327915 2.351103 3.525529 23 H 2.833329 3.328692 2.791109 2.351199 4.336009 6 7 8 9 10 6 H 0.000000 7 H 3.850062 0.000000 8 O 2.081952 2.072109 0.000000 9 O 3.241514 2.072096 2.295876 0.000000 10 C 3.489478 5.723735 4.374043 3.987622 0.000000 11 C 2.896370 5.723374 3.987153 4.373823 1.407755 12 C 2.527397 4.878397 3.028316 3.928827 2.400880 13 C 3.507885 4.506862 3.083220 3.617103 2.920196 14 C 4.061600 4.507067 3.617348 3.083444 2.517002 15 C 3.706074 4.880051 3.930338 3.030088 1.386529 16 H 4.092289 6.499773 5.234020 4.656412 1.088306 17 H 3.170315 6.499191 4.655736 5.233635 2.165186 18 H 2.630564 5.193597 3.184568 4.622370 3.386150 19 H 4.447440 5.475313 4.072481 4.672162 3.484713 20 H 5.091805 5.475036 4.672141 4.072614 2.989391 21 H 4.480617 5.195399 4.623827 3.186500 2.140828 22 H 4.335848 3.809582 3.423717 2.507360 3.382288 23 H 3.527064 3.809922 2.508014 3.424044 3.843665 11 12 13 14 15 11 C 0.000000 12 C 1.386680 0.000000 13 C 2.516870 1.515173 0.000000 14 C 2.920523 2.558964 1.558177 0.000000 15 C 2.400997 2.729048 2.558819 1.515064 0.000000 16 H 2.165166 3.379466 4.007471 3.490484 2.151434 17 H 1.088292 2.151650 3.490385 4.007787 3.379566 18 H 2.140866 1.089075 2.214503 3.538758 3.811817 19 H 2.988205 2.124743 1.098878 2.183153 3.277788 20 H 3.486073 3.278825 2.183147 1.098899 2.124800 21 H 3.386229 3.811682 3.538712 2.214549 1.089066 22 H 3.843459 3.325885 2.211021 1.095562 2.145587 23 H 3.382544 2.145669 1.095534 2.210976 3.326490 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 H 4.273623 2.468971 0.000000 19 H 4.523160 3.844084 2.574012 0.000000 20 H 3.845291 4.524608 4.218478 2.283815 0.000000 21 H 2.468788 4.273647 4.889382 4.217796 2.574286 22 H 4.285342 4.924949 4.214065 2.909696 1.748706 23 H 4.925210 4.285618 2.487423 1.748745 2.908879 21 22 23 21 H 0.000000 22 H 2.487477 0.000000 23 H 4.214658 2.367055 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 -2.404372 -0.000683 0.418511 2 6 0 -0.758708 -0.693750 -0.971691 3 6 0 -0.758355 0.695466 -0.970090 4 1 0 -2.200733 -0.001802 1.498131 5 1 0 -0.505648 -1.343183 -1.793058 6 1 0 -0.506865 1.346028 -1.791124 7 1 0 -3.487705 -0.000716 0.239603 8 8 0 -1.816012 1.147872 -0.184453 9 8 0 -1.815708 -1.148003 -0.186706 10 6 0 2.109919 -0.702694 -0.727338 11 6 0 2.109263 0.705061 -0.726232 12 6 0 1.193028 1.364474 0.079106 13 6 0 0.792325 0.777754 1.417369 14 6 0 0.792677 -0.780423 1.416055 15 6 0 1.195078 -1.364573 0.077302 16 1 0 2.649763 -1.242323 -1.503082 17 1 0 2.648584 1.246454 -1.501091 18 1 0 1.087322 2.444713 -0.010302 19 1 0 1.508042 1.140112 2.168355 20 1 0 1.507632 -1.143703 2.167350 21 1 0 1.089933 -2.444667 -0.014385 22 1 0 -0.180752 -1.185355 1.713919 23 1 0 -0.180940 1.181698 1.717002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127012 0.9486419 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543604182803 -0.001290359694 0.790871201042 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 -4.543604182803 -0.001290359694 0.790871201042 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 -4.543604182803 -0.001290359694 0.790871201042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543604182803 -0.001290359694 0.790871201042 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433750779697 -1.310997012794 -1.836229358237 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 -1.433750779697 -1.310997012794 -1.836229358237 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 -1.433750779697 -1.310997012794 -1.836229358237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433750779697 -1.310997012794 -1.836229358237 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433084039780 1.314240035236 -1.833203526709 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 -1.433084039780 1.314240035236 -1.833203526709 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 -1.433084039780 1.314240035236 -1.833203526709 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433084039780 1.314240035236 -1.833203526709 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.158782041875 -0.003404568403 2.831056386318 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.158782041875 -0.003404568403 2.831056386318 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.955536543725 -2.538247345247 -3.388387805540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.955536543725 -2.538247345247 -3.388387805540 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.957836129423 2.543624112906 -3.384733692911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.957836129423 2.543624112906 -3.384733692911 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.590806812708 -0.001353758914 0.452783258183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.590806812708 -0.001353758914 0.452783258183 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431765418657 2.169163689365 -0.348565780656 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 O8 Shell 22 SP 3 bf 55 - 58 -3.431765418657 2.169163689365 -0.348565780656 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 O8 Shell 23 SP 1 bf 59 - 62 -3.431765418657 2.169163689365 -0.348565780656 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431765418657 2.169163689365 -0.348565780656 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431190155052 -2.169411554413 -0.352823704088 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 O9 Shell 26 SP 3 bf 70 - 73 -3.431190155052 -2.169411554413 -0.352823704088 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 O9 Shell 27 SP 1 bf 74 - 77 -3.431190155052 -2.169411554413 -0.352823704088 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431190155052 -2.169411554413 -0.352823704088 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.987169247165 -1.327898584876 -1.374469338494 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.987169247165 -1.327898584876 -1.374469338494 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.987169247165 -1.327898584876 -1.374469338494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.987169247165 -1.327898584876 -1.374469338494 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.985929132270 1.332372265587 -1.372379843930 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 C11 Shell 34 SP 3 bf 100 - 103 3.985929132270 1.332372265587 -1.372379843930 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 C11 Shell 35 SP 1 bf 104 - 107 3.985929132270 1.332372265587 -1.372379843930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.985929132270 1.332372265587 -1.372379843930 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.254495405148 2.578482184406 0.149489387405 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 C12 Shell 38 SP 3 bf 115 - 118 2.254495405148 2.578482184406 0.149489387405 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 C12 Shell 39 SP 1 bf 119 - 122 2.254495405148 2.578482184406 0.149489387405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.254495405148 2.578482184406 0.149489387405 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.497277350664 1.469741260688 2.678439590701 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 42 SP 3 bf 130 - 133 1.497277350664 1.469741260688 2.678439590701 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 43 SP 1 bf 134 - 137 1.497277350664 1.469741260688 2.678439590701 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.497277350664 1.469741260688 2.678439590701 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497942336000 -1.474785580699 2.675955555473 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 C14 Shell 46 SP 3 bf 145 - 148 1.497942336000 -1.474785580699 2.675955555473 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 C14 Shell 47 SP 1 bf 149 - 152 1.497942336000 -1.474785580699 2.675955555473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497942336000 -1.474785580699 2.675955555473 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.258369956603 -2.578669378743 0.146079101594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 2.258369956603 -2.578669378743 0.146079101594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 2.258369956603 -2.578669378743 0.146079101594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.258369956603 -2.578669378743 0.146079101594 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 5.007326056528 -2.347650792429 -2.840413675790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 5.007326056528 -2.347650792429 -2.840413675790 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.005098853076 2.355455829133 -2.836650483881 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.005098853076 2.355455829133 -2.836650483881 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 2.054740544284 4.619837938065 -0.019468393987 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 2.054740544284 4.619837938065 -0.019468393987 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.849785737551 2.154499339986 4.097597195441 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.849785737551 2.154499339986 4.097597195441 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 2.849011316316 -2.161285503806 4.095698560544 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 2.849011316316 -2.161285503806 4.095698560544 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.059675777362 -4.619750542761 -0.027183704042 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.059675777362 -4.619750542761 -0.027183704042 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341571666982 -2.239995871335 3.238838120126 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 -0.341571666982 -2.239995871335 3.238838120126 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.341927054146 2.233085108526 3.244663500422 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 -0.341927054146 2.233085108526 3.244663500422 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 650.5276144218 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\TS_B3LYP_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) = -500.488668913 A.U. after 1 cycles NFock= 1 Conv=0.27D-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= 1.04D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.08D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 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 -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18645 -10.18640 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51152 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37327 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00698 0.01019 0.08377 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12248 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17145 0.17765 0.19270 0.19776 Alpha virt. eigenvalues -- 0.20300 0.22883 0.23612 0.24270 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50829 0.52317 Alpha virt. eigenvalues -- 0.54652 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71284 0.72293 0.74095 0.75191 Alpha virt. eigenvalues -- 0.77535 0.79576 0.79877 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84203 0.85443 0.86451 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91381 0.93717 Alpha virt. eigenvalues -- 0.94029 0.95122 1.00794 1.01440 1.02298 Alpha virt. eigenvalues -- 1.02721 1.09206 1.09919 1.11415 1.14919 Alpha virt. eigenvalues -- 1.15182 1.18941 1.20406 1.25129 1.26442 Alpha virt. eigenvalues -- 1.36727 1.37042 1.39833 1.42714 1.43216 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86000 1.87776 1.88533 Alpha virt. eigenvalues -- 1.90842 1.93559 1.95825 1.97651 1.97836 Alpha virt. eigenvalues -- 1.98103 2.00055 2.01938 2.04155 2.08888 Alpha virt. eigenvalues -- 2.12024 2.14079 2.16028 2.23007 2.25487 Alpha virt. eigenvalues -- 2.26205 2.27982 2.29195 2.30955 2.31853 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52229 2.54540 2.59889 2.62740 Alpha virt. eigenvalues -- 2.64517 2.67570 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76595 2.80387 2.86686 2.87992 2.94456 Alpha virt. eigenvalues -- 3.10579 3.13118 4.00625 4.10573 4.12767 Alpha virt. eigenvalues -- 4.25201 4.26810 4.36204 4.37019 4.44855 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17688 -19.17679 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00024 0.00025 0.04864 -0.00058 -0.00001 3 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 4 2PY -0.00030 0.00029 0.00000 0.00000 -0.00008 5 2PZ -0.00014 -0.00015 -0.00067 -0.00010 0.00000 6 3S -0.00198 -0.00206 -0.01350 0.00274 0.00003 7 3PX -0.00030 -0.00031 -0.00060 0.00136 0.00002 8 3PY 0.00082 -0.00079 0.00000 0.00000 -0.00025 9 3PZ 0.00040 0.00042 -0.00001 -0.00099 -0.00001 10 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 11 4YY 0.00027 0.00028 -0.00875 0.00003 0.00000 12 4ZZ 0.00007 0.00007 -0.00878 0.00002 0.00000 13 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 14 4XZ -0.00007 -0.00007 -0.00006 -0.00025 0.00000 15 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00012 0.70952 -0.69480 17 2S 0.00030 0.00007 -0.00038 0.03498 -0.03523 18 2PX -0.00026 0.00004 -0.00006 -0.00041 0.00035 19 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 20 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 21 3S -0.00225 0.00023 0.00089 -0.00735 0.01891 22 3PX 0.00104 -0.00037 -0.00066 -0.00005 -0.00024 23 3PY 0.00064 0.00007 0.00057 0.00042 0.00481 24 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00264 25 4XX 0.00012 -0.00003 0.00007 -0.00646 0.00604 26 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 27 4ZZ 0.00006 -0.00004 -0.00003 -0.00641 0.00598 28 4XY 0.00008 0.00002 -0.00004 0.00009 0.00002 29 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 30 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.69446 0.70986 32 2S 0.00005 0.00031 -0.00038 0.03422 0.03597 33 2PX 0.00005 -0.00026 -0.00006 -0.00040 -0.00036 34 2PY 0.00002 0.00015 0.00014 0.00024 -0.00010 35 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 36 3S 0.00032 -0.00224 0.00089 -0.00697 -0.01907 37 3PX -0.00042 0.00103 -0.00066 -0.00005 0.00024 38 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00480 39 3PZ 0.00045 -0.00086 0.00080 -0.00078 -0.00265 40 4XX -0.00004 0.00012 0.00007 -0.00632 -0.00618 41 4YY -0.00011 0.00010 -0.00003 -0.00638 -0.00596 42 4ZZ -0.00004 0.00005 -0.00003 -0.00628 -0.00611 43 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 44 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 45 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 46 4 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 47 2S 0.00012 0.00012 0.00276 -0.00005 0.00000 48 5 H 1S 0.00011 0.00005 0.00006 -0.00026 0.00012 49 2S 0.00003 0.00012 0.00039 0.00140 -0.00068 50 6 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 51 2S 0.00011 0.00004 0.00039 0.00139 0.00072 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 53 2S 0.00009 0.00010 0.00240 0.00015 0.00000 54 8 O 1S -0.02139 0.99247 -0.00007 -0.00003 -0.00014 55 2S -0.00049 0.02573 0.00001 0.00009 -0.00035 56 2PX -0.00001 0.00026 0.00009 -0.00008 -0.00006 57 2PY 0.00004 -0.00088 0.00000 -0.00004 0.00003 58 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 59 3S -0.00048 0.01319 0.00114 -0.00003 0.00352 60 3PX -0.00011 0.00035 -0.00053 0.00028 0.00045 61 3PY -0.00009 -0.00038 0.00039 0.00073 -0.00031 62 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00007 63 4XX 0.00020 -0.00822 -0.00010 -0.00015 -0.00039 64 4YY 0.00014 -0.00830 -0.00050 -0.00003 -0.00038 65 4ZZ 0.00020 -0.00822 -0.00002 -0.00008 -0.00034 66 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 67 4XZ 0.00002 0.00004 0.00020 0.00031 0.00038 68 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 69 9 O 1S 0.99247 0.02140 -0.00007 -0.00004 0.00014 70 2S 0.02573 0.00062 0.00001 0.00009 0.00035 71 2PX 0.00026 0.00000 0.00009 -0.00008 0.00006 72 2PY 0.00088 0.00000 0.00000 0.00004 0.00004 73 2PZ -0.00010 0.00002 -0.00006 0.00006 -0.00002 74 3S 0.01320 0.00009 0.00114 0.00004 -0.00351 75 3PX 0.00036 -0.00010 -0.00053 0.00028 -0.00045 76 3PY 0.00038 0.00010 -0.00039 -0.00072 -0.00032 77 3PZ -0.00015 0.00000 0.00039 -0.00014 -0.00008 78 4XX -0.00822 -0.00015 -0.00010 -0.00016 0.00038 79 4YY -0.00830 -0.00022 -0.00050 -0.00004 0.00038 80 4ZZ -0.00822 -0.00016 -0.00002 -0.00008 0.00034 81 4XY 0.00001 -0.00001 0.00016 -0.00010 0.00017 82 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 83 4YZ -0.00002 0.00000 -0.00020 0.00005 -0.00013 84 10 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 85 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 86 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 87 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 88 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 89 3S -0.00111 0.00037 0.00019 0.00039 0.00111 90 3PX 0.00043 -0.00016 -0.00024 0.00003 -0.00054 91 3PY -0.00010 0.00025 0.00025 -0.00018 0.00035 92 3PZ -0.00024 0.00015 0.00019 -0.00007 0.00056 93 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 94 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 95 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 96 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 97 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 98 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 99 11 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 100 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 101 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 104 3S 0.00042 -0.00109 0.00019 0.00042 -0.00109 105 3PX -0.00018 0.00043 -0.00024 0.00001 0.00054 106 3PY -0.00025 0.00009 -0.00025 0.00017 0.00036 107 3PZ 0.00016 -0.00024 0.00019 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110 4ZZ -0.00529 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70382 116 2PX 0.61237 117 2PY 0.72531 118 2PZ 0.68242 119 3S 0.59634 120 3PX 0.32758 121 3PY 0.24316 122 3PZ 0.25793 123 4XX -0.01514 124 4YY 0.01156 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72501 132 2PY 0.68458 133 2PZ 0.69613 134 3S 0.58932 135 3PX 0.33283 136 3PY 0.27005 137 3PZ 0.28728 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00715 142 4XZ 0.00970 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68131 146 2PX 0.72497 147 2PY 0.68462 148 2PZ 0.69615 149 3S 0.58935 150 3PX 0.33284 151 3PY 0.27015 152 3PZ 0.28725 153 4XX 0.00504 154 4YY -0.00216 155 4ZZ -0.00062 156 4XY 0.00717 157 4XZ 0.00968 158 4YZ 0.00761 159 15 C 1S 1.99262 160 2S 0.70385 161 2PX 0.61232 162 2PY 0.72539 163 2PZ 0.68250 164 3S 0.59605 165 3PX 0.32781 166 3PY 0.24306 167 3PZ 0.25793 168 4XX -0.01516 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00661 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35111 178 18 H 1S 0.53359 179 2S 0.34359 180 19 H 1S 0.52953 181 2S 0.32408 182 20 H 1S 0.52952 183 2S 0.32410 184 21 H 1S 0.53358 185 2S 0.34363 186 22 H 1S 0.53198 187 2S 0.32147 188 23 H 1S 0.53199 189 2S 0.32149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669033 -0.058166 -0.058185 0.360637 0.005651 0.005646 2 C -0.058166 4.923570 0.490224 0.004893 0.381022 -0.042174 3 C -0.058185 0.490224 4.923853 0.004880 -0.042184 0.381029 4 H 0.360637 0.004893 0.004880 0.665456 -0.000393 -0.000394 5 H 0.005651 0.381022 -0.042184 -0.000393 0.540618 -0.000191 6 H 0.005646 -0.042174 0.381029 -0.000394 -0.000191 0.540800 7 H 0.366206 0.003977 0.003986 -0.072758 0.000081 0.000082 8 O 0.255714 -0.039167 0.230570 -0.050922 0.002501 -0.036741 9 O 0.255596 0.230712 -0.039173 -0.050918 -0.036727 0.002499 10 C -0.000126 -0.016780 -0.022805 -0.000061 -0.004211 0.002103 11 C -0.000127 -0.022866 -0.017018 -0.000062 0.002111 -0.004218 12 C 0.000260 -0.006332 0.109804 0.000715 0.001040 -0.018690 13 C -0.000443 -0.014443 -0.004169 0.000519 0.000286 0.000467 14 C -0.000447 -0.004072 -0.014394 0.000526 0.000456 0.000285 15 C 0.000262 0.109520 -0.006314 0.000712 -0.018574 0.001042 16 H 0.000000 0.000633 -0.000073 0.000000 0.000297 0.000020 17 H 0.000000 -0.000075 0.000629 0.000000 0.000020 0.000299 18 H -0.000038 0.001104 -0.008923 0.000009 -0.000034 -0.000385 19 H -0.000014 0.000341 0.002067 0.000088 0.000003 -0.000059 20 H -0.000014 0.002061 0.000341 0.000088 -0.000059 0.000003 21 H -0.000038 -0.008884 0.001095 0.000009 -0.000375 -0.000033 22 H -0.000292 -0.010527 0.000553 -0.001805 0.000522 -0.000050 23 H -0.000289 0.000554 -0.010481 -0.001797 -0.000050 0.000522 7 8 9 10 11 12 1 C 0.366206 0.255714 0.255596 -0.000126 -0.000127 0.000260 2 C 0.003977 -0.039167 0.230712 -0.016780 -0.022866 -0.006332 3 C 0.003986 0.230570 -0.039173 -0.022805 -0.017018 0.109804 4 H -0.072758 -0.050922 -0.050918 -0.000061 -0.000062 0.000715 5 H 0.000081 0.002501 -0.036727 -0.004211 0.002111 0.001040 6 H 0.000082 -0.036741 0.002499 0.002103 -0.004218 -0.018690 7 H 0.618371 -0.035490 -0.035479 0.000006 0.000006 -0.000074 8 O -0.035490 8.190687 -0.042481 0.000473 0.000584 -0.010809 9 O -0.035479 -0.042481 8.190452 0.000576 0.000475 -0.000390 10 C 0.000006 0.000473 0.000576 4.905868 0.509931 -0.043918 11 C 0.000006 0.000584 0.000475 0.509931 4.906625 0.553214 12 C -0.000074 -0.010809 -0.000390 -0.043918 0.553214 4.999434 13 C 0.000065 -0.004489 0.000324 -0.031234 -0.023504 0.374440 14 C 0.000065 0.000317 -0.004502 -0.023535 -0.031226 -0.033017 15 C -0.000074 -0.000387 -0.010785 0.553612 -0.043976 -0.022709 16 H 0.000000 0.000001 -0.000014 0.367122 -0.051765 0.006078 17 H 0.000000 -0.000014 0.000001 -0.051736 0.367141 -0.052129 18 H 0.000000 0.000524 -0.000011 0.007381 -0.042418 0.361909 19 H -0.000002 0.000029 -0.000028 0.001692 -0.005875 -0.039431 20 H -0.000002 -0.000028 0.000029 -0.005854 0.001684 0.002391 21 H 0.000000 -0.000011 0.000523 -0.042415 0.007378 0.000136 22 H 0.000259 0.000124 0.013092 0.003488 0.001075 0.001383 23 H 0.000258 0.013059 0.000123 0.001072 0.003498 -0.033814 13 14 15 16 17 18 1 C -0.000443 -0.000447 0.000262 0.000000 0.000000 -0.000038 2 C -0.014443 -0.004072 0.109520 0.000633 -0.000075 0.001104 3 C -0.004169 -0.014394 -0.006314 -0.000073 0.000629 -0.008923 4 H 0.000519 0.000526 0.000712 0.000000 0.000000 0.000009 5 H 0.000286 0.000456 -0.018574 0.000297 0.000020 -0.000034 6 H 0.000467 0.000285 0.001042 0.000020 0.000299 -0.000385 7 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 8 O -0.004489 0.000317 -0.000387 0.000001 -0.000014 0.000524 9 O 0.000324 -0.004502 -0.010785 -0.000014 0.000001 -0.000011 10 C -0.031234 -0.023535 0.553612 0.367122 -0.051736 0.007381 11 C -0.023504 -0.031226 -0.043976 -0.051765 0.367141 -0.042418 12 C 0.374440 -0.033017 -0.022709 0.006078 -0.052129 0.361909 13 C 5.060595 0.333672 -0.033031 -0.000156 0.005697 -0.051193 14 C 0.333672 5.060535 0.374520 0.005699 -0.000155 0.005215 15 C -0.033031 0.374520 4.999113 -0.052125 0.006076 0.000138 16 H -0.000156 0.005699 -0.052125 0.624235 -0.007408 -0.000145 17 H 0.005697 -0.000155 0.006076 -0.007408 0.624205 -0.007992 18 H -0.051193 0.005215 0.000138 -0.000145 -0.007992 0.613637 19 H 0.375813 -0.034051 0.002377 -0.000001 -0.000050 -0.000657 20 H -0.034072 0.375835 -0.039442 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051205 0.361918 -0.007996 -0.000145 -0.000004 22 H -0.027667 0.352734 -0.033807 -0.000199 0.000017 -0.000156 23 H 0.352764 -0.027677 0.001393 0.000017 -0.000199 -0.000667 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000292 -0.000289 2 C 0.000341 0.002061 -0.008884 -0.010527 0.000554 3 C 0.002067 0.000341 0.001095 0.000553 -0.010481 4 H 0.000088 0.000088 0.000009 -0.001805 -0.001797 5 H 0.000003 -0.000059 -0.000375 0.000522 -0.000050 6 H -0.000059 0.000003 -0.000033 -0.000050 0.000522 7 H -0.000002 -0.000002 0.000000 0.000259 0.000258 8 O 0.000029 -0.000028 -0.000011 0.000124 0.013059 9 O -0.000028 0.000029 0.000523 0.013092 0.000123 10 C 0.001692 -0.005854 -0.042415 0.003488 0.001072 11 C -0.005875 0.001684 0.007378 0.001075 0.003498 12 C -0.039431 0.002391 0.000136 0.001383 -0.033814 13 C 0.375813 -0.034072 0.005215 -0.027667 0.352764 14 C -0.034051 0.375835 -0.051205 0.352734 -0.027677 15 C 0.002377 -0.039442 0.361918 -0.033807 0.001393 16 H -0.000001 -0.000050 -0.007996 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000657 -0.000112 -0.000004 -0.000156 -0.000667 19 H 0.602082 -0.012448 -0.000112 0.004407 -0.042557 20 H -0.012448 0.602115 -0.000656 -0.042585 0.004403 21 H -0.000112 -0.000656 0.613632 -0.000665 -0.000156 22 H 0.004407 -0.042585 -0.000665 0.605961 -0.012409 23 H -0.042557 0.004403 -0.000156 -0.012409 0.605912 Mulliken charges: 1 1 C 0.199172 2 C 0.074874 3 C 0.074688 4 H 0.140577 5 H 0.168190 6 H 0.168137 7 H 0.150514 8 O -0.474046 9 O -0.473895 10 C -0.110648 11 C -0.110666 12 C -0.149489 13 C -0.285457 14 C -0.285577 15 C -0.149458 16 H 0.115831 17 H 0.115820 18 H 0.122818 19 H 0.146384 20 H 0.146373 21 H 0.122790 22 H 0.146546 23 H 0.146521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490264 2 C 0.243064 3 C 0.242825 8 O -0.474046 9 O -0.473895 10 C 0.005182 11 C 0.005154 12 C -0.026671 13 C 0.007448 14 C 0.007342 15 C -0.026667 APT charges: 1 1 C 0.788516 2 C 0.346127 3 C 0.345377 4 H -0.070701 5 H 0.008221 6 H 0.008079 7 H -0.078420 8 O -0.678138 9 O -0.678857 10 C -0.098587 11 C -0.099802 12 C 0.123915 13 C 0.068951 14 C 0.068939 15 C 0.123123 16 H 0.001884 17 H 0.001939 18 H -0.027085 19 H -0.041883 20 H -0.041907 21 H -0.027103 22 H -0.021287 23 H -0.021303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.354348 3 C 0.353456 8 O -0.678138 9 O -0.678857 10 C -0.096704 11 C -0.097863 12 C 0.096831 13 C 0.005764 14 C 0.005746 15 C 0.096020 Electronic spatial extent (au): = 1462.9219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2916 Y= -0.0010 Z= -0.2507 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0603 YY= -66.2577 ZZ= -61.0978 XY= 0.0031 XZ= -2.5910 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5884 YY= -1.7858 ZZ= 3.3742 XY= 0.0031 XZ= -2.5910 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3394 YYY= 0.0099 ZZZ= -4.5871 XYY= 4.5856 XXY= -0.0154 XXZ= 2.3229 XZZ= -4.2935 YZZ= -0.0055 YYZ= -4.6296 XYZ= 0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4106 YYYY= -454.0231 ZZZZ= -400.8076 XXXY= 0.0366 XXXZ= -25.2323 YYYX= -0.0023 YYYZ= -0.0031 ZZZX= 1.4141 ZZZY= 0.0225 XXYY= -270.3192 XXZZ= -230.4654 YYZZ= -137.0174 XXYZ= -0.0226 YYXZ= -2.4747 ZZXY= -0.0060 N-N= 6.505276144218D+02 E-N=-2.466023849871D+03 KE= 4.958566715961D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176878 29.026248 2 O -19.176786 29.026255 3 O -10.292299 15.888379 4 O -10.238598 15.880971 5 O -10.238016 15.892083 6 O -10.186446 15.888488 7 O -10.186398 15.886027 8 O -10.180367 15.882765 9 O -10.180190 15.889177 10 O -10.169362 15.876101 11 O -10.168858 15.885776 12 O -1.107164 2.296516 13 O -1.013193 2.785724 14 O -0.829083 1.400525 15 O -0.765909 1.721694 16 O -0.733692 1.473747 17 O -0.728675 1.513930 18 O -0.643759 1.895221 19 O -0.614529 1.756577 20 O -0.603984 1.457170 21 O -0.584674 1.408520 22 O -0.532370 1.336110 23 O -0.511524 1.178856 24 O -0.494177 0.996013 25 O -0.470195 1.352500 26 O -0.446716 1.573896 27 O -0.443552 1.142198 28 O -0.441060 1.574487 29 O -0.405578 1.357449 30 O -0.397902 1.212970 31 O -0.389631 1.719257 32 O -0.384145 1.292241 33 O -0.373272 1.574658 34 O -0.355256 2.367388 35 O -0.348811 1.413595 36 O -0.328582 1.796768 37 O -0.319426 1.469941 38 O -0.317077 1.391318 39 O -0.286255 1.368498 40 O -0.198002 1.279599 41 O -0.185595 1.798698 42 V -0.006983 1.479563 43 V 0.010186 1.673670 44 V 0.083774 0.939914 45 V 0.112320 0.984337 46 V 0.119129 1.770389 47 V 0.122482 1.842124 48 V 0.123163 1.000708 49 V 0.135171 1.073501 50 V 0.144249 1.535402 51 V 0.145258 1.041259 52 V 0.163937 1.653284 53 V 0.171447 1.388523 54 V 0.177645 1.367691 55 V 0.192701 1.270983 56 V 0.197761 2.353110 57 V 0.203003 1.219663 58 V 0.228835 1.315038 59 V 0.236117 1.143481 60 V 0.242705 1.412106 61 V 0.249121 1.439821 62 V 0.304394 1.683464 63 V 0.313626 1.479590 64 V 0.326620 1.752133 65 V 0.370133 2.525757 66 V 0.432160 1.929598 67 V 0.473976 1.814284 68 V 0.477966 1.842624 69 V 0.491397 1.615913 70 V 0.508286 2.036123 71 V 0.523165 2.095788 72 V 0.546523 2.522241 73 V 0.547877 1.756326 74 V 0.548671 2.108295 75 V 0.568899 2.371403 76 V 0.579350 2.171808 77 V 0.607436 2.323758 78 V 0.613358 1.950968 79 V 0.618232 1.942525 80 V 0.636313 2.358950 81 V 0.663095 2.521646 82 V 0.678635 2.531985 83 V 0.712838 2.399565 84 V 0.722933 2.418563 85 V 0.740946 2.512556 86 V 0.751908 2.579654 87 V 0.775354 2.174063 88 V 0.795760 2.393650 89 V 0.798767 2.614780 90 V 0.810671 2.533488 91 V 0.828476 2.500823 92 V 0.842032 2.285538 93 V 0.854433 2.766098 94 V 0.864513 2.706364 95 V 0.880611 2.597167 96 V 0.884459 2.490047 97 V 0.885202 2.709935 98 V 0.887092 2.868241 99 V 0.898058 2.577321 100 V 0.913811 2.700647 101 V 0.937171 2.656060 102 V 0.940289 2.589321 103 V 0.951220 2.714874 104 V 1.007943 2.256269 105 V 1.014402 2.335694 106 V 1.022978 2.836232 107 V 1.027207 2.465555 108 V 1.092058 3.076158 109 V 1.099186 2.654878 110 V 1.114151 2.822842 111 V 1.149195 2.615989 112 V 1.151819 2.999902 113 V 1.189409 2.470830 114 V 1.204057 2.548050 115 V 1.251293 2.394822 116 V 1.264419 2.522660 117 V 1.367266 2.620241 118 V 1.370423 2.851709 119 V 1.398330 2.557529 120 V 1.427138 2.655676 121 V 1.432157 2.569745 122 V 1.438579 2.643474 123 V 1.475731 2.604501 124 V 1.492053 2.727406 125 V 1.526431 2.731790 126 V 1.585296 2.729159 127 V 1.639976 2.848200 128 V 1.661064 2.867763 129 V 1.720427 2.847833 130 V 1.723418 2.955883 131 V 1.758450 2.890025 132 V 1.770892 3.084065 133 V 1.794196 3.089675 134 V 1.860003 3.080327 135 V 1.877761 3.223128 136 V 1.885333 3.369041 137 V 1.908418 3.243813 138 V 1.935588 3.247671 139 V 1.958249 3.419714 140 V 1.976507 3.549552 141 V 1.978363 3.700333 142 V 1.981029 3.550440 143 V 2.000551 3.502671 144 V 2.019375 3.666109 145 V 2.041547 3.521448 146 V 2.088880 3.490905 147 V 2.120241 3.689714 148 V 2.140793 3.517674 149 V 2.160278 3.640939 150 V 2.230071 3.505868 151 V 2.254873 3.549572 152 V 2.262049 3.557661 153 V 2.279823 3.600117 154 V 2.291954 3.680070 155 V 2.309553 3.817517 156 V 2.318534 3.601927 157 V 2.371178 3.779112 158 V 2.401506 3.844955 159 V 2.434367 3.875164 160 V 2.448093 3.771397 161 V 2.451441 3.854191 162 V 2.484072 3.927505 163 V 2.522294 3.909446 164 V 2.545398 4.007136 165 V 2.598893 4.362567 166 V 2.627395 4.427826 167 V 2.645171 4.262153 168 V 2.675698 4.223219 169 V 2.692957 4.304581 170 V 2.694420 4.368992 171 V 2.736155 4.291631 172 V 2.765953 4.303116 173 V 2.803866 4.577564 174 V 2.866857 4.485899 175 V 2.879921 4.651854 176 V 2.944564 4.768109 177 V 3.105788 4.916611 178 V 3.131181 4.838718 179 V 4.006254 10.862567 180 V 4.105728 10.794540 181 V 4.127669 10.147715 182 V 4.252014 10.394843 183 V 4.268097 10.250000 184 V 4.362044 10.479274 185 V 4.370189 10.258824 186 V 4.448552 10.340463 187 V 4.489354 10.367768 188 V 4.649641 10.705341 189 V 4.874496 11.552481 Total kinetic energy from orbitals= 4.958566715961D+02 Exact polarizability: 121.191 0.013 96.577 -6.401 -0.006 86.091 Approx polarizability: 204.013 0.064 180.115 -8.215 0.014 127.239 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 --- -528.8471 -6.5637 -0.0008 -0.0004 0.0007 1.5571 Low frequencies --- 12.4969 98.4796 122.9682 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6429047 5.1135082 9.0376175 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 -- -528.8470 98.4747 122.9645 Red. masses -- 6.9478 4.2689 2.4710 Frc consts -- 1.1449 0.0244 0.0220 IR Inten -- 0.4131 0.0098 10.0855 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 3 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 5 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 6 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 8 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 9 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 10 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 11 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 12 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 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 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 15 6 -0.33 0.08 -0.14 0.19 -0.06 -0.02 -0.01 0.00 0.03 16 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 17 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 18 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.01 0.00 0.03 19 1 0.11 0.02 -0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 20 1 0.11 -0.02 -0.10 0.07 -0.10 0.01 0.06 0.01 0.02 21 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 22 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 23 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 4 5 6 A A A Frequencies -- 135.1188 172.9763 199.9764 Red. masses -- 4.5126 4.0400 1.8500 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4481 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 3 6 0.06 0.07 0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 -0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 5 1 0.09 0.09 -0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 6 1 -0.09 0.09 0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 7 1 0.00 0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 8 8 0.08 0.02 0.18 0.12 0.00 0.09 0.04 0.01 0.05 9 8 -0.08 0.02 -0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 10 6 0.08 -0.02 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 11 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 0.02 -0.03 0.02 12 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 13 6 0.03 0.01 -0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 14 6 -0.03 0.01 0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 15 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 16 1 0.16 -0.05 0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 17 1 -0.16 -0.05 -0.15 0.15 0.00 0.13 0.06 -0.02 0.06 18 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 19 1 0.20 0.04 -0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 20 1 -0.20 0.04 0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 21 1 0.29 -0.08 0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 22 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 23 1 0.10 0.05 0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 7 8 9 A A A Frequencies -- 244.2504 278.3643 369.6359 Red. masses -- 6.9587 4.5424 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3916 0.2563 0.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 -0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 -0.12 0.00 -0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 -0.12 0.00 -0.16 4 1 0.00 -0.08 0.00 0.04 0.00 -0.04 -0.05 0.00 0.00 5 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 -0.18 -0.01 -0.17 6 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 -0.18 0.01 -0.17 7 1 0.00 0.35 0.00 0.14 0.00 -0.13 0.01 0.00 -0.07 8 8 0.31 -0.06 0.10 0.17 0.01 0.01 0.03 0.01 0.03 9 8 -0.31 -0.06 -0.10 0.17 -0.01 0.01 0.03 -0.01 0.03 10 6 -0.02 0.12 -0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 11 6 0.02 0.12 0.04 -0.25 0.00 -0.08 0.04 0.00 0.12 12 6 0.06 0.10 0.08 -0.05 0.01 0.10 -0.12 -0.01 -0.04 13 6 0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 0.04 14 6 -0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 0.04 15 6 -0.06 0.10 -0.08 -0.05 -0.01 0.10 -0.12 0.01 -0.04 16 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 0.15 0.02 0.18 17 1 0.02 0.14 0.05 -0.46 0.00 -0.23 0.15 -0.02 0.18 18 1 0.00 0.09 0.06 -0.08 0.01 0.12 -0.20 -0.03 -0.08 19 1 0.05 0.00 0.07 0.02 0.01 0.09 0.32 0.00 -0.15 20 1 -0.05 0.01 -0.07 0.02 -0.01 0.09 0.32 0.00 -0.15 21 1 0.00 0.09 -0.06 -0.08 -0.01 0.12 -0.20 0.03 -0.08 22 1 -0.05 0.10 -0.06 0.01 0.00 0.14 0.19 0.01 0.28 23 1 0.05 0.10 0.06 0.01 0.00 0.14 0.19 -0.01 0.28 10 11 12 A A A Frequencies -- 507.8379 539.4773 592.9201 Red. masses -- 4.7171 4.0278 3.8971 Frc consts -- 0.7168 0.6907 0.8072 IR Inten -- 6.5693 0.8394 0.0400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.20 0.00 0.19 3 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 6 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.23 -0.04 -0.22 7 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 9 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 10 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.07 -0.16 11 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.03 -0.06 0.17 12 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.11 -0.02 0.01 13 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.07 0.04 14 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.05 15 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.04 -0.01 16 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.05 -0.33 17 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.03 0.34 18 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.01 -0.02 19 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.12 20 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.16 0.03 0.11 21 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.03 0.01 22 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 23 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.06 0.08 0.25 13 14 15 A A A Frequencies -- 595.6469 707.3993 745.7528 Red. masses -- 5.4288 1.2350 5.6456 Frc consts -- 1.1348 0.3641 1.8499 IR Inten -- 0.8928 31.6109 1.8719 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.13 0.00 -0.13 2 6 0.04 0.02 0.07 -0.01 0.02 0.03 -0.09 -0.02 0.09 3 6 0.06 -0.02 0.08 -0.01 -0.02 0.03 -0.09 0.02 0.09 4 1 0.02 0.00 -0.01 0.03 0.00 -0.02 0.26 0.00 -0.18 5 1 0.19 0.00 0.13 0.26 -0.06 0.19 0.14 0.22 -0.04 6 1 0.21 0.00 0.15 0.26 0.06 0.19 0.14 -0.22 -0.04 7 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.15 0.00 -0.10 8 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 0.01 -0.01 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 -0.03 0.01 -0.04 11 6 -0.14 0.03 0.16 0.04 0.02 0.04 -0.03 -0.01 -0.04 12 6 -0.01 0.31 -0.02 -0.02 -0.05 -0.01 -0.01 -0.01 -0.01 13 6 0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 14 6 0.05 -0.06 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 15 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 -0.01 0.01 -0.01 16 1 -0.02 0.21 0.09 -0.31 0.03 -0.24 0.27 -0.07 0.22 17 1 -0.04 -0.22 0.06 -0.31 -0.03 -0.25 0.27 0.07 0.22 18 1 -0.05 0.30 -0.09 -0.39 -0.11 -0.24 0.20 0.02 0.13 19 1 0.13 -0.11 -0.19 0.01 -0.01 -0.02 0.05 -0.04 -0.05 20 1 0.15 0.11 -0.20 0.01 0.01 -0.02 0.05 0.04 -0.05 21 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 0.20 -0.02 0.13 22 1 0.09 0.04 0.05 0.00 -0.02 -0.02 0.03 -0.04 0.07 23 1 0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 0.04 0.07 16 17 18 A A A Frequencies -- 782.9000 811.9944 834.9273 Red. masses -- 1.2027 1.8123 1.4814 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7237 0.0035 19.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 -0.01 0.02 0.00 -0.08 0.07 0.02 0.08 -0.06 -0.05 3 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 -0.08 -0.06 0.05 4 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.00 5 1 0.37 -0.21 0.32 0.17 -0.05 0.21 -0.36 0.21 -0.42 6 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 0.36 0.21 0.42 7 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.08 0.00 8 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 0.01 -0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 0.01 0.01 10 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 0.06 -0.01 0.00 11 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.03 -0.06 -0.01 0.00 12 6 -0.02 -0.05 0.00 -0.02 0.07 -0.01 -0.02 0.02 -0.01 13 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.01 -0.06 14 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 0.02 -0.01 0.06 15 6 -0.02 0.05 0.00 0.02 0.06 0.01 0.02 0.02 0.01 16 1 0.22 -0.09 0.21 -0.15 0.00 -0.18 -0.14 0.04 -0.18 17 1 0.22 0.09 0.21 0.15 0.00 0.17 0.14 0.05 0.18 18 1 0.06 -0.03 0.08 0.47 0.14 0.25 0.17 0.05 0.11 19 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 0.07 0.01 -0.15 20 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 -0.07 0.02 0.15 21 1 0.06 0.03 0.08 -0.47 0.14 -0.25 -0.17 0.05 -0.10 22 1 0.07 -0.09 0.16 0.00 -0.04 -0.11 -0.02 0.01 -0.05 23 1 0.07 0.09 0.16 0.00 -0.04 0.10 0.03 0.02 0.06 19 20 21 A A A Frequencies -- 840.1707 855.6433 875.8235 Red. masses -- 2.2449 1.4317 3.2608 Frc consts -- 0.9337 0.6176 1.4737 IR Inten -- 0.0201 0.2020 20.3577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 3 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.34 0.38 -0.19 6 1 -0.04 -0.04 -0.03 0.18 0.12 0.17 0.35 0.38 0.20 7 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 10 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 11 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 12 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 13 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 14 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 15 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 16 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.14 0.01 0.10 17 1 0.03 -0.02 -0.09 0.26 -0.01 0.15 -0.13 0.01 -0.09 18 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 19 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 -0.01 0.03 0.00 20 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 21 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 22 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 23 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.03 -0.06 22 23 24 A A A Frequencies -- 924.8063 948.6882 961.8728 Red. masses -- 2.2213 3.1668 1.2953 Frc consts -- 1.1193 1.6793 0.7061 IR Inten -- 0.6123 48.4108 1.6109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 2 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 0.03 0.03 3 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 4 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 5 1 -0.01 0.10 -0.11 0.39 0.19 -0.06 -0.12 0.20 -0.15 6 1 0.01 0.10 0.11 -0.39 0.20 0.06 -0.13 -0.20 -0.15 7 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 9 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 10 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 -0.03 -0.02 -0.04 11 6 0.04 -0.04 -0.04 0.02 0.01 0.04 -0.03 0.03 -0.05 12 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 0.00 0.06 13 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 14 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 15 6 0.01 0.12 0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 16 1 -0.22 -0.24 0.07 0.22 0.03 0.11 0.22 -0.09 0.18 17 1 0.22 -0.24 -0.07 -0.22 0.03 -0.11 0.26 0.10 0.21 18 1 -0.05 0.11 -0.26 0.06 -0.02 0.08 -0.50 -0.08 -0.15 19 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 0.01 -0.15 0.02 20 1 0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 0.15 0.01 21 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 -0.49 0.07 -0.16 22 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 23 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 0.03 0.02 0.00 25 26 27 A A A Frequencies -- 962.4935 1007.0564 1012.0995 Red. masses -- 1.7845 5.4118 1.7601 Frc consts -- 0.9740 3.2337 1.0623 IR Inten -- 12.9464 19.6416 7.3905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 2 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 3 6 0.01 -0.02 0.01 0.21 0.06 -0.19 -0.02 -0.02 -0.01 4 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 5 1 -0.08 -0.03 -0.02 0.15 -0.24 -0.08 -0.08 0.01 -0.05 6 1 0.07 -0.05 0.00 0.15 0.24 -0.08 0.08 0.01 0.05 7 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 8 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 9 8 0.00 0.03 0.00 -0.05 -0.17 0.02 -0.01 0.01 0.00 10 6 -0.03 -0.04 -0.12 0.00 0.00 -0.03 -0.08 0.06 0.05 11 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 12 6 -0.01 0.10 -0.01 0.02 0.03 0.04 -0.05 -0.09 -0.04 13 6 -0.02 -0.04 -0.06 -0.01 -0.02 0.00 -0.02 0.03 0.08 14 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 15 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 16 1 0.53 -0.14 0.34 0.09 -0.01 0.04 0.15 -0.02 0.27 17 1 -0.50 -0.13 -0.32 0.08 0.01 0.03 -0.15 -0.03 -0.27 18 1 0.11 0.11 -0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 19 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 20 1 -0.06 -0.07 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 21 1 -0.16 0.12 0.00 -0.24 0.00 -0.03 -0.48 0.00 -0.33 22 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 23 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2402 1053.6253 1071.1423 Red. masses -- 2.7682 1.9942 2.0401 Frc consts -- 1.7043 1.3044 1.3791 IR Inten -- 5.1856 5.9501 97.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 2 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 3 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 4 1 0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 0.11 5 1 0.01 -0.13 0.08 0.06 0.00 -0.03 0.29 0.50 -0.16 6 1 0.01 0.13 0.09 -0.06 0.00 0.03 0.29 -0.50 -0.17 7 1 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.11 8 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 9 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.07 0.00 -0.06 10 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 11 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 12 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 13 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 14 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 15 6 -0.05 -0.14 -0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 16 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 17 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 18 1 -0.15 0.16 0.33 0.13 0.07 0.06 0.14 0.03 0.08 19 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 20 1 -0.04 0.17 0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 21 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 22 1 -0.05 0.32 0.23 0.02 -0.13 0.44 -0.03 0.10 0.07 23 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 31 32 33 A A A Frequencies -- 1095.3093 1111.4544 1158.1709 Red. masses -- 3.1546 1.7231 1.4830 Frc consts -- 2.2298 1.2541 1.1720 IR Inten -- 0.6403 0.6260 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 3 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 4 1 0.00 -0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 5 1 -0.58 0.12 -0.04 0.03 0.03 0.00 0.02 0.01 -0.01 6 1 0.59 0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 7 1 0.00 -0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 8 8 -0.10 -0.04 0.10 0.01 0.00 0.00 0.02 -0.01 0.05 9 8 0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 0.01 0.05 10 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 11 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 13 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 14 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 15 6 0.02 0.01 0.02 0.04 0.01 -0.06 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 17 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 18 1 0.04 0.03 0.02 0.10 -0.03 -0.31 0.02 0.00 -0.02 19 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 20 1 0.05 0.01 -0.08 -0.03 0.24 0.12 0.01 -0.03 -0.02 21 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 22 1 0.01 -0.04 0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 23 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5299 1184.7897 1206.2032 Red. masses -- 1.1421 1.1710 1.8406 Frc consts -- 0.9442 0.9685 1.5778 IR Inten -- 45.0134 1.9790 208.3316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.09 0.00 -0.06 2 6 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.06 0.05 -0.05 3 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 4 1 0.05 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.00 -0.03 5 1 0.00 -0.03 0.04 0.00 -0.01 0.01 0.31 0.31 -0.18 6 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 7 1 -0.04 0.00 0.06 -0.01 0.02 0.01 0.09 0.00 -0.09 8 8 0.03 0.00 -0.02 0.01 0.00 0.00 -0.10 -0.02 0.08 9 8 0.03 0.00 -0.02 0.01 0.00 0.00 -0.10 0.02 0.08 10 6 0.01 0.01 -0.01 0.02 0.04 -0.02 0.00 0.01 0.00 11 6 0.02 -0.02 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 12 6 -0.03 0.01 0.02 0.04 -0.03 -0.05 0.01 -0.01 0.00 13 6 0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 0.00 0.01 14 6 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.01 15 6 -0.01 0.01 0.00 -0.05 -0.04 0.05 0.01 0.01 0.00 16 1 0.14 0.30 -0.12 0.20 0.43 -0.17 0.10 0.23 -0.09 17 1 0.20 -0.44 -0.18 -0.12 0.27 0.11 0.10 -0.23 -0.09 18 1 -0.24 0.03 0.45 0.25 -0.04 -0.37 -0.10 0.00 0.18 19 1 -0.01 0.00 0.04 -0.01 -0.11 0.05 0.07 0.27 -0.20 20 1 -0.02 0.05 0.06 0.00 -0.09 -0.03 0.07 -0.27 -0.20 21 1 -0.12 -0.01 0.27 -0.33 -0.05 0.52 -0.10 0.00 0.18 22 1 0.06 -0.27 -0.18 0.02 -0.12 -0.08 -0.02 0.01 0.02 23 1 0.06 0.29 -0.19 0.00 0.00 0.00 -0.02 -0.01 0.02 37 38 39 A A A Frequencies -- 1208.0743 1236.3033 1298.8905 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0165 22.2875 3.1950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 3 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 4 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 5 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 6 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 15 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 17 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 18 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 19 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 20 1 0.00 -0.01 0.00 0.11 -0.41 -0.33 -0.04 0.51 0.21 21 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 22 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 40 41 42 A A A Frequencies -- 1307.2759 1318.7087 1371.3538 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2742 1.9947 1.4551 IR Inten -- 0.0002 6.0264 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 3 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 6 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 8 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 11 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 13 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 14 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 15 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 16 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 17 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 18 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 19 1 0.01 0.05 -0.03 -0.07 -0.23 0.18 -0.08 -0.24 0.18 20 1 -0.01 0.05 0.03 -0.07 0.22 0.17 0.08 -0.24 -0.19 21 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 23 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 43 44 45 A A A Frequencies -- 1403.4404 1453.8244 1464.5436 Red. masses -- 1.5892 2.5659 1.3329 Frc consts -- 1.8442 3.1954 1.6845 IR Inten -- 2.7751 81.0592 4.2249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.06 0.21 -0.01 -0.04 -0.03 0.03 3 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 4 1 0.00 -0.04 0.00 -0.02 0.01 -0.01 0.00 0.70 0.00 5 1 0.01 0.00 0.01 -0.38 -0.15 0.17 0.10 0.14 -0.05 6 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.13 0.05 7 1 0.00 -0.04 0.00 0.02 0.01 0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 10 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 11 6 -0.01 0.06 0.00 -0.04 0.06 0.03 0.00 0.00 0.00 12 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 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 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 15 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 16 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 17 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 18 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 -0.01 19 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 20 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 21 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 22 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 23 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.04 0.00 46 47 48 A A A Frequencies -- 1482.8093 1521.1368 1540.2767 Red. masses -- 1.9115 1.1015 1.2955 Frc consts -- 2.4762 1.5017 1.8108 IR Inten -- 17.0415 1.3316 6.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 3 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 4 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 5 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 6 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 11 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 12 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 13 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 14 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 15 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 16 1 0.20 0.23 -0.18 -0.01 -0.06 0.01 0.03 0.05 -0.02 17 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 18 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 19 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 20 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 21 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 22 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 23 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 49 50 51 A A A Frequencies -- 1559.5825 1583.0556 1601.7056 Red. masses -- 2.9916 1.0961 3.6476 Frc consts -- 4.2872 1.6184 5.5134 IR Inten -- 8.0829 7.1372 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 5 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 6 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 7 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 11 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.15 0.12 0.16 12 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 13 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 14 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 15 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.15 -0.08 0.17 16 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 17 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 18 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 19 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 20 1 0.28 0.08 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 21 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 22 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 23 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 52 53 54 A A A Frequencies -- 3017.3992 3020.9713 3036.3253 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8095 IR Inten -- 20.5778 106.9062 72.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 14 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.02 0.45 0.21 0.46 20 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 23 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 55 56 57 A A A Frequencies -- 3061.1594 3069.0868 3087.3663 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1579 6.0494 6.1417 IR Inten -- 86.3417 7.6608 35.9352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.83 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 14 6 -0.01 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.06 0.04 0.08 -0.12 -0.07 -0.14 20 1 0.00 0.00 0.00 -0.07 0.04 -0.09 -0.12 0.07 -0.14 21 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.06 0.02 -0.02 -0.63 -0.25 0.18 -0.60 -0.24 0.18 23 1 0.06 -0.02 -0.02 0.62 -0.24 -0.18 -0.61 0.24 0.18 58 59 60 A A A Frequencies -- 3153.4876 3159.2493 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9188 5.7989 49.5604 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 11 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 12 6 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 16 1 -0.25 0.25 0.35 -0.15 0.15 0.22 0.25 -0.25 -0.36 17 1 0.25 0.25 -0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 18 1 0.05 -0.50 0.04 -0.07 0.63 -0.06 0.05 -0.48 0.04 19 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 21 1 -0.05 -0.50 -0.05 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 22 1 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 23 1 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8062 3290.8915 3307.6495 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0872 1.5883 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 -0.02 0.04 0.04 0.02 -0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.42 -0.52 -0.18 0.44 0.54 6 1 0.00 0.00 0.00 -0.18 -0.44 0.54 -0.17 -0.42 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.30 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 944.854851782.106301902.44735 X 0.99987 0.00000 -0.01598 Y -0.00001 1.00000 -0.00025 Z 0.01598 0.00025 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): 1.91007 1.01270 0.94864 1 imaginary frequencies ignored. Zero-point vibrational energy 509184.4 (Joules/Mol) 121.69800 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.68 176.92 194.41 248.87 287.72 (Kelvin) 351.42 400.50 531.82 730.66 776.19 853.08 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.59 1364.95 1383.92 1384.81 1448.93 1456.18 1470.77 1515.93 1541.13 1575.90 1599.13 1666.35 1704.27 1704.65 1735.46 1738.15 1778.76 1868.81 1880.88 1897.33 1973.07 2019.24 2091.73 2107.15 2133.43 2188.57 2216.11 2243.89 2277.66 2304.49 4341.36 4346.50 4368.59 4404.32 4415.73 4442.03 4537.16 4545.45 4563.63 4583.66 4734.85 4758.96 Zero-point correction= 0.193938 (Hartree/Particle) Thermal correction to Energy= 0.203259 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159500 Sum of electronic and zero-point Energies= -500.294731 Sum of electronic and thermal Energies= -500.285410 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.568 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 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 0.431647D-73 -73.364871 -168.928858 Total V=0 0.692276D+16 15.840279 36.473591 Vib (Bot) 0.913898D-87 -87.039102 -200.414940 Vib (Bot) 1 0.208467D+01 0.319038 0.734613 Vib (Bot) 2 0.166077D+01 0.220309 0.507280 Vib (Bot) 3 0.150681D+01 0.178060 0.409997 Vib (Bot) 4 0.116391D+01 0.065919 0.151785 Vib (Bot) 5 0.997104D+00 -0.001260 -0.002901 Vib (Bot) 6 0.801220D+00 -0.096248 -0.221620 Vib (Bot) 7 0.691279D+00 -0.160347 -0.369212 Vib (Bot) 8 0.492659D+00 -0.307454 -0.707939 Vib (Bot) 9 0.321375D+00 -0.492988 -1.135147 Vib (Bot) 10 0.293828D+00 -0.531908 -1.224762 Vib (Bot) 11 0.253670D+00 -0.595731 -1.371721 Vib (Bot) 12 0.251807D+00 -0.598933 -1.379093 Vib (V=0) 0.146571D+03 2.166048 4.987509 Vib (V=0) 1 0.264380D+01 0.422228 0.972216 Vib (V=0) 2 0.223440D+01 0.349161 0.803974 Vib (V=0) 3 0.208760D+01 0.319648 0.736017 Vib (V=0) 4 0.176676D+01 0.247178 0.569148 Vib (V=0) 5 0.161544D+01 0.208292 0.479610 Vib (V=0) 6 0.144443D+01 0.159697 0.367717 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120193D+01 0.079881 0.183933 Vib (V=0) 9 0.109438D+01 0.039166 0.090184 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025579 0.058899 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 0.640696D+06 5.806652 13.370311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002048 0.000003636 -0.000001645 2 6 0.000060117 -0.000010355 0.000019527 3 6 -0.000052933 0.000002204 -0.000017970 4 1 0.000004872 -0.000000097 0.000003104 5 1 -0.000013724 0.000000028 -0.000012766 6 1 0.000013769 0.000000061 0.000011145 7 1 0.000000104 0.000004174 -0.000000427 8 8 0.000009787 -0.000000830 0.000004883 9 8 -0.000013939 0.000004622 -0.000003081 10 6 0.000032898 0.000006914 -0.000007292 11 6 -0.000030059 0.000002572 0.000007305 12 6 0.000034042 -0.000010547 0.000010950 13 6 -0.000000155 0.000003320 -0.000007813 14 6 0.000001609 0.000002456 0.000016766 15 6 -0.000042832 -0.000009513 -0.000009713 16 1 0.000001040 0.000001368 0.000001175 17 1 -0.000001652 0.000000758 -0.000001796 18 1 -0.000009507 -0.000001892 -0.000007351 19 1 -0.000000409 0.000000379 0.000001995 20 1 -0.000001725 0.000001145 -0.000000515 21 1 0.000011767 -0.000002115 0.000005672 22 1 0.000002949 -0.000000387 -0.000009746 23 1 -0.000008066 0.000002098 -0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060117 RMS 0.000014623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020467 RMS 0.000003949 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 --- -0.03190 0.00086 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15482 0.16307 Eigenvalues --- 0.18372 0.18746 0.23373 0.24268 0.26918 Eigenvalues --- 0.27588 0.29673 0.30157 0.30787 0.32284 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38371 Eigenvalues --- 0.41331 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56598 -0.56476 0.16962 -0.16957 -0.14505 D23 D19 D15 R5 D61 1 0.14488 0.11842 -0.11835 0.11436 0.11061 Angle between quadratic step and forces= 67.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038356 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R2 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R3 2.69172 0.00000 0.00000 0.00007 0.00007 2.69179 R4 2.69189 0.00000 0.00000 -0.00009 -0.00009 2.69180 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03569 0.00001 0.00000 0.00006 0.00006 2.03574 R7 2.63194 0.00001 0.00000 0.00025 0.00025 2.63220 R8 4.37816 -0.00001 0.00000 -0.00220 -0.00220 4.37596 R9 2.03580 0.00000 0.00000 -0.00006 -0.00006 2.03575 R10 2.63245 -0.00001 0.00000 -0.00024 -0.00024 2.63221 R11 4.37351 0.00000 0.00000 0.00232 0.00232 4.37583 R12 4.44294 0.00000 0.00000 -0.00178 -0.00178 4.44116 R13 4.44312 -0.00001 0.00000 -0.00198 -0.00198 4.44114 R14 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R15 2.62016 0.00002 0.00000 0.00013 0.00013 2.62029 R16 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R17 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R18 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R20 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R21 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R24 2.86306 0.00001 0.00000 0.00011 0.00011 2.86316 R25 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R26 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R27 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A2 1.91796 0.00000 0.00000 -0.00008 -0.00008 1.91789 A3 1.91781 0.00000 0.00000 0.00008 0.00008 1.91788 A4 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A5 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A6 1.87434 0.00000 0.00000 -0.00002 -0.00002 1.87432 A7 2.21891 0.00000 0.00000 -0.00037 -0.00038 2.21854 A8 1.90254 -0.00001 0.00000 -0.00026 -0.00026 1.90228 A9 1.86378 0.00000 0.00000 0.00050 0.00050 1.86428 A10 1.99478 0.00000 0.00000 -0.00026 -0.00026 1.99452 A11 1.54336 0.00000 0.00000 0.00077 0.00077 1.54413 A12 1.86542 0.00000 0.00000 0.00016 0.00016 1.86558 A13 2.21813 0.00000 0.00000 0.00040 0.00040 2.21853 A14 1.90204 0.00001 0.00000 0.00023 0.00023 1.90228 A15 1.86482 0.00000 0.00000 -0.00051 -0.00051 1.86431 A16 1.99428 0.00000 0.00000 0.00023 0.00023 1.99452 A17 1.54490 0.00000 0.00000 -0.00075 -0.00075 1.54415 A18 1.86567 0.00000 0.00000 -0.00010 -0.00010 1.86557 A19 1.82343 0.00000 0.00000 0.00055 0.00055 1.82398 A20 1.82367 0.00000 0.00000 0.00032 0.00032 1.82399 A21 1.05502 0.00000 0.00000 0.00051 0.00051 1.05553 A22 1.86553 0.00000 0.00000 -0.00008 -0.00008 1.86544 A23 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A24 2.06758 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A25 2.09051 0.00000 0.00000 0.00002 0.00002 2.09053 A26 2.09931 0.00001 0.00000 0.00007 0.00007 2.09938 A27 2.06724 0.00001 0.00000 0.00017 0.00017 2.06741 A28 2.09057 0.00000 0.00000 -0.00003 -0.00003 2.09054 A29 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A30 1.72780 0.00000 0.00000 -0.00046 -0.00046 1.72735 A31 1.63633 0.00000 0.00000 -0.00053 -0.00053 1.63580 A32 1.73926 -0.00001 0.00000 -0.00003 -0.00003 1.73923 A33 2.09851 0.00000 0.00000 0.00027 0.00027 2.09877 A34 2.08074 0.00000 0.00000 0.00007 0.00007 2.08081 A35 2.01632 0.00000 0.00000 0.00012 0.00012 2.01644 A36 1.96755 0.00000 0.00000 -0.00003 -0.00003 1.96752 A37 1.87935 0.00000 0.00000 0.00012 0.00012 1.87947 A38 1.91106 0.00000 0.00000 -0.00006 -0.00006 1.91100 A39 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A40 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A41 1.84432 0.00000 0.00000 -0.00004 -0.00004 1.84427 A42 1.96749 0.00000 0.00000 0.00003 0.00003 1.96752 A43 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A44 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A45 1.87953 0.00000 0.00000 -0.00006 -0.00006 1.87947 A46 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91099 A47 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A48 1.72687 0.00000 0.00000 0.00045 0.00045 1.72733 A49 1.63530 0.00000 0.00000 0.00046 0.00046 1.63577 A50 1.73922 0.00000 0.00000 0.00003 0.00003 1.73924 A51 2.09900 0.00000 0.00000 -0.00022 -0.00022 2.09878 A52 2.08091 0.00000 0.00000 -0.00009 -0.00009 2.08082 A53 2.01655 0.00000 0.00000 -0.00010 -0.00010 2.01644 A54 2.15600 0.00000 0.00000 -0.00032 -0.00032 2.15568 A55 2.15569 0.00000 0.00000 -0.00002 -0.00002 2.15568 D1 2.59475 0.00000 0.00000 -0.00023 -0.00023 2.59452 D2 -2.59496 0.00000 0.00000 0.00044 0.00044 -2.59452 D3 -1.57611 0.00000 0.00000 -0.00035 -0.00035 -1.57646 D4 -0.48264 0.00000 0.00000 0.00033 0.00033 -0.48232 D5 0.48269 0.00000 0.00000 -0.00037 -0.00037 0.48232 D6 1.57616 0.00000 0.00000 0.00030 0.00030 1.57646 D7 1.92764 0.00000 0.00000 -0.00044 -0.00044 1.92720 D8 -2.24042 0.00000 0.00000 -0.00050 -0.00050 -2.24092 D9 -0.15792 0.00000 0.00000 -0.00048 -0.00048 -0.15839 D10 -1.92813 0.00000 0.00000 0.00093 0.00093 -1.92720 D11 2.24010 0.00000 0.00000 0.00081 0.00081 2.24092 D12 0.15752 0.00000 0.00000 0.00087 0.00087 0.15839 D13 0.00251 -0.00001 0.00000 -0.00248 -0.00248 0.00004 D14 2.50862 0.00000 0.00000 -0.00096 -0.00096 2.50766 D15 -1.76454 -0.00001 0.00000 -0.00123 -0.00123 -1.76577 D16 -2.50675 0.00000 0.00000 -0.00088 -0.00088 -2.50763 D17 -0.00064 0.00001 0.00000 0.00063 0.00063 -0.00001 D18 2.00938 0.00000 0.00000 0.00037 0.00037 2.00975 D19 1.76700 -0.00001 0.00000 -0.00120 -0.00120 1.76580 D20 -2.01008 0.00000 0.00000 0.00031 0.00031 -2.00976 D21 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D22 -0.09800 -0.00001 0.00000 -0.00093 -0.00093 -0.09892 D23 -2.69630 0.00000 0.00000 0.00049 0.00049 -2.69581 D24 1.91038 0.00000 0.00000 -0.00038 -0.00038 1.91000 D25 -0.98641 0.00000 0.00000 -0.00010 -0.00010 -0.98651 D26 1.13289 0.00000 0.00000 -0.00014 -0.00014 1.13275 D27 -3.11361 0.00000 0.00000 -0.00014 -0.00014 -3.11375 D28 1.25633 0.00000 0.00000 -0.00011 -0.00011 1.25622 D29 -2.90755 0.00000 0.00000 -0.00016 -0.00016 -2.90770 D30 -0.87086 0.00000 0.00000 -0.00016 -0.00016 -0.87102 D31 -3.02067 0.00001 0.00000 -0.00012 -0.00012 -3.02079 D32 -0.90137 0.00000 0.00000 -0.00016 -0.00016 -0.90153 D33 1.13531 0.00000 0.00000 -0.00016 -0.00016 1.13515 D34 0.09902 -0.00001 0.00000 -0.00009 -0.00009 0.09893 D35 2.69450 0.00000 0.00000 0.00128 0.00128 2.69578 D36 -1.91046 0.00000 0.00000 0.00045 0.00045 -1.91001 D37 0.98662 0.00000 0.00000 -0.00010 -0.00010 0.98653 D38 -1.13256 0.00000 0.00000 -0.00017 -0.00017 -1.13273 D39 3.11393 0.00000 0.00000 -0.00017 -0.00017 3.11377 D40 -1.25607 0.00000 0.00000 -0.00014 -0.00014 -1.25621 D41 2.90793 0.00000 0.00000 -0.00021 -0.00021 2.90772 D42 0.87124 0.00000 0.00000 -0.00021 -0.00021 0.87103 D43 3.02094 0.00000 0.00000 -0.00013 -0.00013 3.02081 D44 0.90175 0.00000 0.00000 -0.00020 -0.00020 0.90155 D45 -1.13494 0.00000 0.00000 -0.00020 -0.00020 -1.13513 D46 1.26769 0.00000 0.00000 0.00011 0.00011 1.26779 D47 -0.45436 0.00000 0.00000 -0.00006 -0.00006 -0.45442 D48 -1.26652 0.00000 0.00000 -0.00123 -0.00123 -1.26775 D49 0.45511 0.00000 0.00000 -0.00067 -0.00067 0.45444 D50 -0.00063 0.00001 0.00000 0.00062 0.00062 -0.00001 D51 -2.90036 0.00000 0.00000 0.00033 0.00033 -2.90003 D52 2.89972 0.00000 0.00000 0.00029 0.00029 2.90002 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 1.13872 0.00000 0.00000 0.00011 0.00011 1.13882 D55 -0.60024 0.00000 0.00000 -0.00067 -0.00067 -0.60091 D56 2.99589 0.00000 0.00000 0.00039 0.00039 2.99629 D57 -1.76038 0.00000 0.00000 0.00044 0.00044 -1.75994 D58 2.78384 0.00000 0.00000 -0.00033 -0.00033 2.78351 D59 0.09679 0.00000 0.00000 0.00073 0.00073 0.09752 D60 -1.13894 0.00000 0.00000 0.00010 0.00010 -1.13884 D61 0.60169 0.00000 0.00000 -0.00075 -0.00075 0.60094 D62 -2.99670 0.00000 0.00000 0.00039 0.00039 -2.99630 D63 1.75952 0.00000 0.00000 0.00039 0.00039 1.75991 D64 -2.78303 0.00000 0.00000 -0.00045 -0.00045 -2.78349 D65 -0.09824 0.00000 0.00000 0.00069 0.00069 -0.09755 D66 1.22197 0.00000 0.00000 0.00021 0.00021 1.22218 D67 -2.95608 0.00000 0.00000 0.00025 0.00025 -2.95582 D68 -0.95888 0.00000 0.00000 0.00023 0.00023 -0.95865 D69 -0.57026 0.00000 0.00000 0.00102 0.00102 -0.56924 D70 1.53488 0.00000 0.00000 0.00106 0.00106 1.53594 D71 -2.75111 0.00000 0.00000 0.00104 0.00104 -2.75006 D72 3.01207 0.00000 0.00000 -0.00007 -0.00007 3.01200 D73 -1.16598 0.00000 0.00000 -0.00003 -0.00003 -1.16601 D74 0.83122 0.00000 0.00000 -0.00005 -0.00005 0.83117 D75 0.00109 0.00000 0.00000 -0.00105 -0.00105 0.00003 D76 2.09032 0.00000 0.00000 -0.00110 -0.00110 2.08922 D77 -2.15895 0.00000 0.00000 -0.00101 -0.00101 -2.15996 D78 -2.08798 0.00000 0.00000 -0.00117 -0.00117 -2.08915 D79 0.00126 0.00000 0.00000 -0.00122 -0.00122 0.00004 D80 2.03517 0.00000 0.00000 -0.00112 -0.00112 2.03405 D81 2.16116 0.00000 0.00000 -0.00113 -0.00113 2.16003 D82 -2.03279 0.00000 0.00000 -0.00118 -0.00118 -2.03397 D83 0.00112 0.00000 0.00000 -0.00108 -0.00108 0.00004 D84 1.77011 0.00000 0.00000 0.00110 0.00110 1.77121 D85 -0.42151 0.00000 0.00000 0.00116 0.00116 -0.42035 D86 -2.49345 0.00000 0.00000 0.00118 0.00118 -2.49226 D87 -1.22236 0.00000 0.00000 0.00017 0.00017 -1.22219 D88 0.56824 0.00000 0.00000 0.00094 0.00094 0.56918 D89 -3.01193 0.00000 0.00000 -0.00008 -0.00008 -3.01201 D90 2.95564 0.00000 0.00000 0.00017 0.00017 2.95581 D91 -1.53695 0.00000 0.00000 0.00094 0.00094 -1.53600 D92 1.16607 0.00000 0.00000 -0.00008 -0.00008 1.16599 D93 0.95848 0.00000 0.00000 0.00015 0.00015 0.95863 D94 2.74908 0.00000 0.00000 0.00092 0.00092 2.75001 D95 -0.83109 0.00000 0.00000 -0.00010 -0.00010 -0.83118 D96 0.41981 0.00000 0.00000 0.00048 0.00048 0.42029 D97 -1.77174 0.00000 0.00000 0.00048 0.00048 -1.77127 D98 2.49166 0.00000 0.00000 0.00054 0.00054 2.49220 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001757 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-8.226344D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0772 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3928 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3168 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.393 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3144 -DE/DX = 0.0 ! ! R12 R(4,22) 2.3511 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3512 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3865 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3867 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5152 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0956 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0592 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.8912 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.8823 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7909 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7838 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3919 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1344 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.0077 -DE/DX = 0.0 ! ! A9 A(3,2,15) 106.7866 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2927 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.4279 -DE/DX = 0.0 ! ! A12 A(9,2,15) 106.8805 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.0895 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.979 -DE/DX = 0.0 ! ! A15 A(2,3,12) 106.8462 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2641 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5162 -DE/DX = 0.0 ! ! A18 A(8,3,12) 106.8949 -DE/DX = 0.0 ! ! A19 A(1,4,22) 104.4747 -DE/DX = 0.0 ! ! A20 A(1,4,23) 104.4888 -DE/DX = 0.0 ! ! A21 A(22,4,23) 60.448 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8867 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8814 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4636 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7776 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2815 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4439 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7806 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2903 -DE/DX = 0.0 ! ! A30 A(3,12,11) 98.9959 -DE/DX = 0.0 ! ! A31 A(3,12,13) 93.755 -DE/DX = 0.0 ! ! A32 A(3,12,18) 99.6522 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2355 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2176 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.5266 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.7322 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6787 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4956 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2798 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6632 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6716 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7286 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2782 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6651 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6894 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4951 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6649 -DE/DX = 0.0 ! ! A48 A(2,15,10) 98.9425 -DE/DX = 0.0 ! ! A49 A(2,15,14) 93.696 -DE/DX = 0.0 ! ! A50 A(2,15,21) 99.6497 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.2639 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2273 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5395 -DE/DX = 0.0 ! ! A54 A(4,22,14) 123.5295 -DE/DX = 0.0 ! ! A55 A(4,23,13) 123.5121 -DE/DX = 0.0 ! ! D1 D(7,1,4,22) 148.6685 -DE/DX = 0.0 ! ! D2 D(7,1,4,23) -148.6803 -DE/DX = 0.0 ! ! D3 D(8,1,4,22) -90.3047 -DE/DX = 0.0 ! ! D4 D(8,1,4,23) -27.6535 -DE/DX = 0.0 ! ! D5 D(9,1,4,22) 27.6562 -DE/DX = 0.0 ! ! D6 D(9,1,4,23) 90.3074 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4455 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3665 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0479 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4737 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3485 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0254 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.144 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.7332 -DE/DX = 0.0 ! ! D15 D(5,2,3,12) -101.1009 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.626 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0367 -DE/DX = 0.0 ! ! D18 D(9,2,3,12) 115.1292 -DE/DX = 0.0 ! ! D19 D(15,2,3,6) 101.2418 -DE/DX = 0.0 ! ! D20 D(15,2,3,8) -115.169 -DE/DX = 0.0 ! ! D21 D(15,2,3,12) -0.003 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6147 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4865 -DE/DX = 0.0 ! ! D24 D(15,2,9,1) 109.4568 -DE/DX = 0.0 ! ! D25 D(3,2,15,10) -56.5173 -DE/DX = 0.0 ! ! D26 D(3,2,15,14) 64.9098 -DE/DX = 0.0 ! ! D27 D(3,2,15,21) -178.3967 -DE/DX = 0.0 ! ! D28 D(5,2,15,10) 71.9827 -DE/DX = 0.0 ! ! D29 D(5,2,15,14) -166.5902 -DE/DX = 0.0 ! ! D30 D(5,2,15,21) -49.8968 -DE/DX = 0.0 ! ! D31 D(9,2,15,10) -173.0719 -DE/DX = 0.0 ! ! D32 D(9,2,15,14) -51.6447 -DE/DX = 0.0 ! ! D33 D(9,2,15,21) 65.0487 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6735 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.3836 -DE/DX = 0.0 ! ! D36 D(12,3,8,1) -109.461 -DE/DX = 0.0 ! ! D37 D(2,3,12,11) 56.5293 -DE/DX = 0.0 ! ! D38 D(2,3,12,13) -64.8911 -DE/DX = 0.0 ! ! D39 D(2,3,12,18) 178.4152 -DE/DX = 0.0 ! ! D40 D(6,3,12,11) -71.9674 -DE/DX = 0.0 ! ! D41 D(6,3,12,13) 166.6121 -DE/DX = 0.0 ! ! D42 D(6,3,12,18) 49.9184 -DE/DX = 0.0 ! ! D43 D(8,3,12,11) 173.087 -DE/DX = 0.0 ! ! D44 D(8,3,12,13) 51.6666 -DE/DX = 0.0 ! ! D45 D(8,3,12,18) -65.0271 -DE/DX = 0.0 ! ! D46 D(1,4,22,14) 72.6331 -DE/DX = 0.0 ! ! D47 D(23,4,22,14) -26.0328 -DE/DX = 0.0 ! ! D48 D(1,4,23,13) -72.5662 -DE/DX = 0.0 ! ! D49 D(22,4,23,13) 26.0758 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0361 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1784 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.142 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0004 -DE/DX = 0.0 ! ! D54 D(11,10,15,2) 65.2436 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.3915 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.652 -DE/DX = 0.0 ! ! D57 D(16,10,15,2) -100.8626 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.5023 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5458 -DE/DX = 0.0 ! ! D60 D(10,11,12,3) -65.2563 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4744 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.6982 -DE/DX = 0.0 ! ! D63 D(17,11,12,3) 100.8131 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4562 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.6288 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 70.0138 -DE/DX = 0.0 ! ! D67 D(3,12,13,19) -169.3707 -DE/DX = 0.0 ! ! D68 D(3,12,13,23) -54.9398 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.6733 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 87.9422 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.6269 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5788 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.8057 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6252 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0622 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7666 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.6989 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6323 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0721 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.6067 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.8252 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.4704 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0641 -DE/DX = 0.0 ! ! D84 D(12,13,23,4) 101.4199 -DE/DX = 0.0 ! ! D85 D(14,13,23,4) -24.1506 -DE/DX = 0.0 ! ! D86 D(19,13,23,4) -142.864 -DE/DX = 0.0 ! ! D87 D(13,14,15,2) -70.0361 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.5578 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5707 -DE/DX = 0.0 ! ! D90 D(20,14,15,2) 169.3455 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -88.0606 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.8108 -DE/DX = 0.0 ! ! D93 D(22,14,15,2) 54.9169 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.5108 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6177 -DE/DX = 0.0 ! ! D96 D(13,14,22,4) 24.0534 -DE/DX = 0.0 ! ! D97 D(15,14,22,4) -101.5135 -DE/DX = 0.0 ! ! 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 42 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:21:18 2018.