Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2784. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity gfprint int egral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- endoTS_TS631Gd -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6005 0.70442 1.45233 C -0.99088 1.35675 0.29065 C -0.99024 -1.35661 0.29128 C -0.6002 -0.70353 1.45269 C 0.62254 0.69952 -0.95602 H 0.29523 1.41409 -1.68683 C 0.62251 -0.69983 -0.9557 H 0.29536 -1.41462 -1.68637 H -0.83569 -2.43001 0.18952 H -0.83663 2.43012 0.18821 C -2.08089 -0.77167 -0.57402 H -2.01837 -1.15768 -1.60825 H -3.05434 -1.13734 -0.18205 C -2.08119 0.7709 -0.57445 H -2.01873 1.15637 -1.60888 H -3.05483 1.13641 -0.18278 O 1.74916 1.16427 -0.24407 O 1.7493 -1.16424 -0.24369 C 2.40394 0.00013 0.3282 H 3.44953 0.00014 -0.00418 H 2.23748 0.00032 1.41337 H -0.13836 -1.24865 2.2706 H -0.13884 1.25014 2.26995 Add virtual bond connecting atoms C5 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C7 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1423 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,7) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0434 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 120.8895 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 120.1465 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 97.5284 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.126 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.0054 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 98.103 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 95.2425 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.5109 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 97.5418 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1224 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.0024 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 98.1032 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 95.2466 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.5101 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0426 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 120.1472 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 120.8893 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 87.84 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 107.8574 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 101.9232 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 131.7568 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 111.5725 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 109.2182 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 107.8665 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 87.8571 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 101.9192 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 131.7482 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 109.2159 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 111.5701 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.0949 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6423 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8082 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3419 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.418 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2071 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8093 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 111.0951 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 107.6424 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.4184 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2065 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3404 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 107.1302 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 107.1298 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.497 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 108.0667 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 108.7128 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 108.0665 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 108.7148 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -65.0996 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.0494 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.4302 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 103.9344 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,10) -0.0154 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -155.5358 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0036 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) 169.1211 calculate D2E/DX2 analytically ! ! D9 D(23,1,4,3) -169.1149 calculate D2E/DX2 analytically ! ! D10 D(23,1,4,22) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -169.259 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 57.267 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -57.6612 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -47.2408 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 179.2852 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 64.357 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 69.4976 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -63.9764 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -178.9046 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.7126 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.316 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.8344 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 68.112 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -56.4914 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -171.341 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.6853 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.082 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.7676 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 65.1033 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,22) -103.9297 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.0608 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,22) 0.0277 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.4388 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,22) 155.5282 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -57.2469 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 169.2792 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 57.6804 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -179.2647 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 47.2613 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -64.3375 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 63.9969 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -69.4771 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 178.9241 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 158.3257 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -86.823 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.7241 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 56.4835 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 171.3348 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -68.1181 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.0919 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.7594 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.6936 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.0116 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 103.5817 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -110.0197 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -103.5758 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0175 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 146.4161 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 109.9978 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -146.4089 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) -0.0103 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 108.3991 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -159.1901 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -5.5242 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -108.3902 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 5.5406 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 159.1825 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0064 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.9661 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.6545 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.9773 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0049 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.3746 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 119.6413 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.3862 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0068 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 8.7484 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,20) 124.6494 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,21) -108.2282 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -8.7545 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,20) -124.6556 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,21) 108.2208 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600498 0.704421 1.452334 2 6 0 -0.990875 1.356754 0.290646 3 6 0 -0.990243 -1.356611 0.291280 4 6 0 -0.600203 -0.703533 1.452690 5 6 0 0.622535 0.699517 -0.956023 6 1 0 0.295227 1.414090 -1.686828 7 6 0 0.622512 -0.699827 -0.955695 8 1 0 0.295355 -1.414622 -1.686374 9 1 0 -0.835687 -2.430007 0.189521 10 1 0 -0.836631 2.430119 0.188213 11 6 0 -2.080891 -0.771668 -0.574024 12 1 0 -2.018375 -1.157675 -1.608254 13 1 0 -3.054339 -1.137344 -0.182046 14 6 0 -2.081186 0.770897 -0.574446 15 1 0 -2.018730 1.156371 -1.608879 16 1 0 -3.054826 1.136405 -0.182781 17 8 0 1.749162 1.164265 -0.244066 18 8 0 1.749297 -1.164237 -0.243694 19 6 0 2.403936 0.000133 0.328200 20 1 0 3.449529 0.000136 -0.004182 21 1 0 2.237483 0.000317 1.413366 22 1 0 -0.138361 -1.248650 2.270597 23 1 0 -0.138843 1.250135 2.269954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388327 0.000000 3 C 2.397457 2.713365 0.000000 4 C 1.407954 2.397447 1.388350 0.000000 5 C 2.701114 2.142250 2.895597 3.043934 0.000000 6 H 3.340702 2.359608 3.638974 3.891362 1.073229 7 C 3.044055 2.895843 2.141796 2.700993 1.399344 8 H 3.891579 3.639165 2.359501 3.340867 2.260540 9 H 3.387425 3.791288 1.089230 2.152153 3.637664 10 H 2.152160 1.089218 3.791246 3.387414 2.536420 11 C 2.911448 2.542827 1.510107 2.510906 3.101422 12 H 3.852918 3.314201 2.169069 3.403944 3.293778 13 H 3.476296 3.271368 2.128992 2.980493 4.182404 14 C 2.510915 1.510096 2.542819 2.911449 2.731447 15 H 3.403919 2.169063 3.314132 3.852878 2.758843 16 H 2.980593 2.128986 3.271447 3.476393 3.783088 17 O 2.934303 2.798352 3.761084 3.447777 1.411440 18 O 3.448178 3.761576 2.797907 2.934300 2.291415 19 C 3.284254 3.656032 3.655485 3.283972 2.304725 20 H 4.361213 4.652368 4.651842 4.360958 3.063826 21 H 2.924281 3.677325 3.676758 2.923938 2.951430 22 H 2.167397 3.381585 2.157557 1.086012 3.845178 23 H 1.086016 2.157542 3.381591 2.167393 3.360030 6 7 8 9 10 6 H 0.000000 7 C 2.260601 0.000000 8 H 2.828712 1.073245 0.000000 9 H 4.424560 2.536018 2.414383 0.000000 10 H 2.414373 3.637882 4.424647 4.860126 0.000000 11 C 3.414939 2.731158 2.701344 2.209892 3.518612 12 H 3.460188 2.758576 2.329264 2.499915 4.182831 13 H 4.471440 3.782749 3.682436 2.594505 4.216884 14 C 2.701561 3.101349 3.414795 3.518622 2.209883 15 H 2.329569 3.293673 3.459913 4.182815 2.499866 16 H 3.682679 4.182339 4.471269 4.216928 2.594556 17 O 2.063468 2.291418 3.293094 4.448397 2.911284 18 O 3.293133 1.411477 2.063484 2.910669 4.448928 19 C 3.241337 2.304735 3.241320 4.052156 4.052864 20 H 3.844501 3.063878 3.844493 4.930131 4.930822 21 H 3.922029 2.951404 3.922028 4.104710 4.105498 22 H 4.789509 3.359925 3.984128 2.492538 4.284536 23 H 3.983895 3.845364 4.789780 4.284535 2.492572 11 12 13 14 15 11 C 0.000000 12 H 1.105686 0.000000 13 H 1.111291 1.762868 0.000000 14 C 1.542565 2.189085 2.177703 0.000000 15 H 2.189092 2.314046 2.893003 1.105686 0.000000 16 H 2.177697 2.892924 2.273749 1.111293 1.762853 17 O 4.304186 4.631064 5.326807 3.864642 4.007466 18 O 3.864398 4.007171 4.804107 4.304270 4.631088 19 C 4.639327 4.964595 5.598837 4.639522 4.964790 20 H 5.613016 5.814770 6.604983 5.613206 5.814962 21 H 4.816018 5.346350 5.642960 4.816232 5.346567 22 H 3.477471 4.311405 3.811925 3.993421 4.936623 23 H 3.993426 4.936668 4.495829 3.477496 4.311393 16 17 18 19 20 16 H 0.000000 17 O 4.804460 0.000000 18 O 5.326937 2.328502 0.000000 19 C 5.599134 1.453073 1.453056 0.000000 20 H 6.605274 2.074606 2.074589 1.097152 0.000000 21 H 5.643307 2.083342 2.083353 1.097858 1.865073 22 H 4.495922 3.963386 3.145161 3.434478 4.427984 23 H 3.812060 3.145192 3.963924 3.434915 4.428386 21 22 23 21 H 0.000000 22 H 2.817694 0.000000 23 H 2.818282 2.498785 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600498 -0.704421 1.452334 2 6 0 0.990875 -1.356754 0.290646 3 6 0 0.990243 1.356611 0.291280 4 6 0 0.600203 0.703533 1.452690 5 6 0 -0.622535 -0.699517 -0.956023 6 1 0 -0.295227 -1.414090 -1.686828 7 6 0 -0.622512 0.699827 -0.955695 8 1 0 -0.295355 1.414622 -1.686374 9 1 0 0.835687 2.430007 0.189521 10 1 0 0.836631 -2.430119 0.188213 11 6 0 2.080891 0.771668 -0.574024 12 1 0 2.018375 1.157675 -1.608254 13 1 0 3.054339 1.137344 -0.182046 14 6 0 2.081186 -0.770897 -0.574446 15 1 0 2.018730 -1.156371 -1.608879 16 1 0 3.054826 -1.136405 -0.182781 17 8 0 -1.749162 -1.164265 -0.244066 18 8 0 -1.749297 1.164237 -0.243694 19 6 0 -2.403936 -0.000133 0.328200 20 1 0 -3.449529 -0.000136 -0.004182 21 1 0 -2.237483 -0.000317 1.413366 22 1 0 0.138361 1.248650 2.270597 23 1 0 0.138843 -1.250135 2.269954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533506 1.0814358 0.9942939 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.134776732933 -1.331162788734 2.744513536524 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.134776732933 -1.331162788734 2.744513536524 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.134776732933 -1.331162788734 2.744513536524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.134776732933 -1.331162788734 2.744513536524 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872482408712 -2.563893471946 0.549241364664 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 1.872482408712 -2.563893471946 0.549241364664 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 1.872482408712 -2.563893471946 0.549241364664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872482408712 -2.563893471946 0.549241364664 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.871287863868 2.563623276556 0.550439451032 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 1.871287863868 2.563623276556 0.550439451032 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 1.871287863868 2.563623276556 0.550439451032 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.871287863868 2.563623276556 0.550439451032 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134219140264 1.329484678941 2.745186279027 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134219140264 1.329484678941 2.745186279027 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134219140264 1.329484678941 2.745186279027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134219140264 1.329484678941 2.745186279027 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.176420688979 -1.321895679023 -1.806621623694 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 C5 Shell 18 SP 3 bf 62 - 65 -1.176420688979 -1.321895679023 -1.806621623694 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 C5 Shell 19 SP 1 bf 66 - 69 -1.176420688979 -1.321895679023 -1.806621623694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.176420688979 -1.321895679023 -1.806621623694 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.557898145217 -2.672242922276 -3.187642930238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.557898145217 -2.672242922276 -3.187642930238 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -1.176377347983 1.322481246676 -1.806001793523 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -1.176377347983 1.322481246676 -1.806001793523 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -1.176377347983 1.322481246676 -1.806001793523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -1.176377347983 1.322481246676 -1.806001793523 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.558140278205 2.673248066520 -3.186784994573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.558140278205 2.673248066520 -3.186784994573 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.579219257550 4.592047735138 0.358142809476 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.579219257550 4.592047735138 0.358142809476 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.581003585191 -4.592259376096 0.355671047694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.581003585191 -4.592259376096 0.355671047694 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.932313942539 1.458241298843 -1.084748130658 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 3.932313942539 1.458241298843 -1.084748130658 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 3.932313942539 1.458241298843 -1.084748130658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.932313942539 1.458241298843 -1.084748130658 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.814175789768 2.187688808738 -3.039159589072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 3.814175789768 2.187688808738 -3.039159589072 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.771864035079 2.149268877571 -0.344017060542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.771864035079 2.149268877571 -0.344017060542 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.932871547012 -1.456784093306 -1.085545595086 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 42 SP 3 bf 119 - 122 3.932871547012 -1.456784093306 -1.085545595086 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 43 SP 1 bf 123 - 126 3.932871547012 -1.456784093306 -1.085545595086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.932871547012 -1.456784093306 -1.085545595086 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.814846845458 -2.185224390130 -3.040340667905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.814846845458 -2.185224390130 -3.040340667905 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.772784531085 -2.147494027309 -0.345406009250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.772784531085 -2.147494027309 -0.345406009250 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.305437132141 -2.200142218620 -0.461217875303 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 O17 Shell 50 SP 3 bf 138 - 141 -3.305437132141 -2.200142218620 -0.461217875303 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 O17 Shell 51 SP 1 bf 142 - 145 -3.305437132141 -2.200142218620 -0.461217875303 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.305437132141 -2.200142218620 -0.461217875303 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.305692449349 2.200088861245 -0.460514897182 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 O18 Shell 54 SP 3 bf 153 - 156 -3.305692449349 2.200088861245 -0.460514897182 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 O18 Shell 55 SP 1 bf 157 - 160 -3.305692449349 2.200088861245 -0.460514897182 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.305692449349 2.200088861245 -0.460514897182 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.542780773155 -0.000251613507 0.620208139859 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 C19 Shell 58 SP 3 bf 168 - 171 -4.542780773155 -0.000251613507 0.620208139859 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 C19 Shell 59 SP 1 bf 172 - 175 -4.542780773155 -0.000251613507 0.620208139859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.542780773155 -0.000251613507 0.620208139859 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.518665189617 -0.000257374371 -0.007902811642 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 -6.518665189617 -0.000257374371 -0.007902811642 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.228230189141 -0.000599308519 2.670874688577 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 -4.228230189141 -0.000599308519 2.670874688577 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.261464195800 2.359606478824 4.290806511197 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 0.261464195800 2.359606478824 4.290806511197 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.262375262908 -2.362412836097 4.289591417294 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 0.262375262908 -2.362412836097 4.289591417294 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 658.6040982673 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= 9.76D-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=164758057. 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) = -500.485117558 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.23D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.91D-07 9.15D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 6.26D-10 3.32D-06. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.07D-13 8.55D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 384 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 -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20491 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68821 0.70220 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77591 0.80107 0.81624 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84877 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06448 1.08626 1.12203 1.14492 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22467 1.23177 1.24548 1.29740 Alpha virt. eigenvalues -- 1.34488 1.37465 1.43125 1.44012 1.46359 Alpha virt. eigenvalues -- 1.47634 1.48045 1.54389 1.58075 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65745 1.71052 1.72674 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78709 1.85413 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90425 1.93703 1.97111 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12023 2.15210 2.17239 2.19873 2.24161 Alpha virt. eigenvalues -- 2.24889 2.28817 2.29747 2.31932 2.32811 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44797 2.45853 Alpha virt. eigenvalues -- 2.46222 2.51505 2.54843 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69546 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85336 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13299 4.01599 4.11846 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28718 4.39000 4.42130 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64571 4.89267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00005 -0.00013 -0.00024 -0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 6 3S -0.00070 0.00061 0.00131 -0.00004 0.00142 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 8 3PY -0.00023 0.00017 -0.00025 0.00031 0.00161 9 3PZ 0.00025 -0.00017 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00001 -0.00006 -0.00013 -0.00015 12 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 13 4XY 0.00001 -0.00001 0.00002 -0.00006 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 17 2S -0.00010 0.00001 0.00017 -0.00048 -0.00101 18 2PX -0.00007 -0.00002 -0.00002 0.00004 -0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 21 3S 0.00093 -0.00020 -0.00123 0.00201 0.00438 22 3PX 0.00024 0.00011 0.00029 -0.00110 -0.00154 23 3PY 0.00035 -0.00013 -0.00060 0.00031 0.00116 24 3PZ -0.00032 -0.00012 -0.00042 -0.00013 0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 26 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00040 0.00086 -0.00123 0.00201 -0.00438 37 3PX 0.00005 0.00026 0.00029 -0.00111 0.00154 38 3PY 0.00020 -0.00031 0.00060 -0.00031 0.00116 39 3PZ -0.00005 -0.00034 -0.00042 -0.00013 -0.00011 40 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 43 4XY 0.00000 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 45 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 47 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 48 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 49 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 50 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 51 3S 0.00075 -0.00054 0.00132 -0.00004 -0.00142 52 3PX -0.00005 0.00004 -0.00006 -0.00006 0.00032 53 3PY -0.00021 0.00019 0.00025 -0.00031 0.00161 54 3PZ -0.00022 0.00020 -0.00036 -0.00015 -0.00004 55 4XX -0.00004 0.00006 -0.00011 -0.00013 0.00018 56 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 57 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 58 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00000 -0.00001 -0.00015 0.70201 0.70252 62 2S 0.00024 0.00010 -0.00042 0.03469 0.03582 63 2PX -0.00028 0.00001 -0.00001 -0.00032 -0.00027 64 2PY -0.00015 -0.00004 -0.00014 -0.00022 0.00013 65 2PZ 0.00017 -0.00001 0.00000 0.00053 0.00063 66 3S -0.00210 -0.00009 0.00097 -0.00805 -0.02101 67 3PX 0.00116 -0.00033 -0.00072 -0.00015 0.00040 68 3PY 0.00073 0.00011 0.00052 0.00078 -0.00507 69 3PZ -0.00077 0.00030 0.00075 -0.00103 -0.00367 70 4XX 0.00014 -0.00002 0.00007 -0.00633 -0.00605 71 4YY 0.00010 -0.00009 -0.00004 -0.00637 -0.00572 72 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 -0.00601 73 4XY 0.00009 0.00003 -0.00004 0.00007 -0.00005 74 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 75 4YZ -0.00006 -0.00003 -0.00001 0.00011 0.00003 76 6 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 77 2S 0.00008 0.00013 0.00034 0.00161 0.00052 78 7 C 1S -0.00001 0.00000 -0.00015 0.70216 -0.70236 79 2S 0.00004 0.00025 -0.00042 0.03470 -0.03581 80 2PX 0.00007 -0.00027 -0.00001 -0.00032 0.00027 81 2PY 0.00001 0.00016 0.00014 0.00022 0.00013 82 2PZ -0.00005 0.00017 0.00000 0.00053 -0.00063 83 3S 0.00037 -0.00206 0.00097 -0.00807 0.02102 84 3PX -0.00058 0.00106 -0.00072 -0.00015 -0.00040 85 3PY 0.00005 -0.00073 -0.00052 -0.00078 -0.00507 86 3PZ 0.00046 -0.00068 0.00075 -0.00104 0.00366 87 4XX -0.00005 0.00013 0.00007 -0.00634 0.00605 88 4YY -0.00011 0.00008 -0.00004 -0.00637 0.00572 89 4ZZ -0.00004 0.00005 -0.00006 -0.00633 0.00600 90 4XY -0.00001 -0.00009 0.00004 -0.00007 -0.00005 91 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 92 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 93 8 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 94 2S 0.00011 0.00010 0.00034 0.00161 -0.00052 95 9 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 96 2S -0.00004 0.00003 -0.00016 -0.00016 0.00019 97 10 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 98 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 99 11 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 100 2S -0.00004 0.00013 -0.00005 -0.00012 0.00011 101 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 102 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 103 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 104 3S 0.00038 -0.00093 0.00014 0.00028 0.00031 105 3PX -0.00022 0.00047 -0.00023 -0.00036 0.00039 106 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 107 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 108 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 109 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 110 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 111 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 112 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 113 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 114 12 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 115 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 116 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 117 2S 0.00005 -0.00009 0.00008 0.00039 -0.00043 118 14 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 119 2S 0.00014 -0.00001 -0.00005 -0.00012 -0.00011 120 2PX -0.00001 0.00001 0.00001 0.00014 0.00013 121 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 122 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 123 3S -0.00099 0.00017 0.00014 0.00028 -0.00031 124 3PX 0.00050 -0.00011 -0.00023 -0.00036 -0.00039 125 3PY -0.00005 0.00014 0.00017 -0.00004 -0.00019 126 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 127 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 128 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 129 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 130 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 131 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 132 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 133 15 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 134 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 135 16 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 136 2S -0.00010 0.00003 0.00008 0.00039 0.00043 137 17 O 1S 0.98657 0.11037 -0.00008 -0.00004 -0.00015 138 2S 0.02556 0.00292 -0.00008 0.00002 -0.00046 139 2PX 0.00024 0.00002 0.00008 -0.00008 -0.00005 140 2PY 0.00085 0.00008 0.00000 0.00003 -0.00004 141 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 142 3S 0.01296 0.00130 0.00171 0.00046 0.00429 143 3PX 0.00039 -0.00006 -0.00059 0.00045 0.00080 144 3PY 0.00037 0.00014 -0.00011 -0.00060 0.00050 145 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 146 4XX -0.00814 -0.00089 -0.00019 -0.00020 -0.00042 147 4YY -0.00821 -0.00095 -0.00051 -0.00005 -0.00042 148 4ZZ -0.00814 -0.00089 -0.00007 -0.00008 -0.00036 149 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 150 4XZ 0.00003 0.00003 0.00017 0.00028 0.00034 151 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 152 18 O 1S -0.11035 0.98657 -0.00008 -0.00004 0.00015 153 2S -0.00280 0.02557 -0.00008 0.00002 0.00046 154 2PX -0.00003 0.00024 0.00008 -0.00008 0.00005 155 2PY 0.00011 -0.00085 0.00000 -0.00003 -0.00004 156 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 157 3S -0.00160 0.01292 0.00171 0.00047 -0.00429 158 3PX -0.00014 0.00036 -0.00059 0.00046 -0.00080 159 3PY -0.00006 -0.00039 0.00011 0.00059 0.00050 160 3PZ 0.00003 -0.00014 0.00043 -0.00024 0.00001 161 4XX 0.00093 -0.00814 -0.00019 -0.00020 0.00042 162 4YY 0.00088 -0.00822 -0.00051 -0.00005 0.00042 163 4ZZ 0.00093 -0.00813 -0.00007 -0.00008 0.00036 164 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 165 4XZ 0.00002 0.00004 0.00017 0.00028 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164 4XY 0.00778 165 4XZ 0.00380 166 4YZ 0.00596 167 19 C 1S 1.99201 168 2S 0.71441 169 2PX 0.70981 170 2PY 0.51692 171 2PZ 0.73150 172 3S 0.46943 173 3PX 0.23154 174 3PY 0.10868 175 3PZ 0.24868 176 4XX 0.01212 177 4YY 0.00097 178 4ZZ 0.01387 179 4XY 0.01753 180 4XZ 0.00775 181 4YZ 0.01664 182 20 H 1S 0.53920 183 2S 0.31089 184 21 H 1S 0.53879 185 2S 0.31009 186 22 H 1S 0.53330 187 2S 0.34519 188 23 H 1S 0.53330 189 2S 0.34519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882559 0.528015 -0.040473 0.551363 -0.021685 0.000168 2 C 0.528015 5.034162 -0.023545 -0.040487 0.159080 -0.034826 3 C -0.040473 -0.023545 5.034191 0.527976 -0.012654 0.002269 4 C 0.551363 -0.040487 0.527976 4.882696 -0.036088 0.001387 5 C -0.021685 0.159080 -0.012654 -0.036088 4.931959 0.367988 6 H 0.000168 -0.034826 0.002269 0.001387 0.367988 0.562659 7 C -0.036064 -0.012638 0.159130 -0.021713 0.471483 -0.040676 8 H 0.001386 0.002269 -0.034845 0.000172 -0.040671 -0.001619 9 H 0.006847 0.000279 0.361981 -0.036894 0.001639 -0.000062 10 H -0.036894 0.361981 0.000278 0.006847 -0.014487 -0.000544 11 C -0.029301 -0.038513 0.365888 -0.024939 -0.012986 0.000143 12 H 0.000771 0.002020 -0.039159 0.004051 0.000641 -0.000586 13 H 0.002367 0.002071 -0.033022 -0.006292 0.000493 0.000025 14 C -0.024938 0.365920 -0.038504 -0.029307 -0.025124 -0.002549 15 H 0.004050 -0.039155 0.002019 0.000771 -0.006425 0.008624 16 H -0.006292 -0.033032 0.002073 0.002366 0.002909 -0.000343 17 O 0.003097 -0.032961 -0.000168 0.002958 0.226615 -0.034812 18 O 0.002951 -0.000165 -0.032989 0.003095 -0.036307 0.002058 19 C -0.000111 0.000365 0.000364 -0.000109 -0.053338 0.005553 20 H 0.000462 -0.000134 -0.000134 0.000462 0.004157 0.000066 21 H -0.000764 0.001402 0.001404 -0.000764 0.003751 -0.000344 22 H -0.050669 0.005937 -0.050517 0.368952 0.000524 0.000013 23 H 0.368950 -0.050518 0.005937 -0.050672 0.000658 -0.000176 7 8 9 10 11 12 1 C -0.036064 0.001386 0.006847 -0.036894 -0.029301 0.000771 2 C -0.012638 0.002269 0.000279 0.361981 -0.038513 0.002020 3 C 0.159130 -0.034845 0.361981 0.000278 0.365888 -0.039159 4 C -0.021713 0.000172 -0.036894 0.006847 -0.024939 0.004051 5 C 0.471483 -0.040671 0.001639 -0.014487 -0.012986 0.000641 6 H -0.040676 -0.001619 -0.000062 -0.000544 0.000143 -0.000586 7 C 4.932054 0.367979 -0.014500 0.001637 -0.025167 -0.006428 8 H 0.367979 0.562683 -0.000546 -0.000062 -0.002549 0.008630 9 H -0.014500 -0.000546 0.607342 -0.000004 -0.051162 -0.001365 10 H 0.001637 -0.000062 -0.000004 0.607347 0.005494 -0.000179 11 C -0.025167 -0.002549 -0.051162 0.005494 5.086106 0.359013 12 H -0.006428 0.008630 -0.001365 -0.000179 0.359013 0.627265 13 H 0.002912 -0.000343 -0.000898 -0.000119 0.363281 -0.042680 14 C -0.012980 0.000141 0.005493 -0.051169 0.334343 -0.030678 15 H 0.000641 -0.000586 -0.000179 -0.001366 -0.030674 -0.012255 16 H 0.000493 0.000025 -0.000119 -0.000896 -0.035444 0.004905 17 O -0.036307 0.002058 -0.000020 0.001669 0.000257 -0.000005 18 O 0.226589 -0.034810 0.001671 -0.000020 0.000867 0.000187 19 C -0.053340 0.005552 -0.000118 -0.000118 -0.000034 -0.000011 20 H 0.004160 0.000066 0.000001 0.000001 0.000005 0.000000 21 H 0.003747 -0.000345 -0.000006 -0.000006 -0.000039 -0.000003 22 H 0.000657 -0.000176 -0.007364 -0.000140 0.005176 -0.000175 23 H 0.000524 0.000013 -0.000140 -0.007364 -0.000131 0.000015 13 14 15 16 17 18 1 C 0.002367 -0.024938 0.004050 -0.006292 0.003097 0.002951 2 C 0.002071 0.365920 -0.039155 -0.033032 -0.032961 -0.000165 3 C -0.033022 -0.038504 0.002019 0.002073 -0.000168 -0.032989 4 C -0.006292 -0.029307 0.000771 0.002366 0.002958 0.003095 5 C 0.000493 -0.025124 -0.006425 0.002909 0.226615 -0.036307 6 H 0.000025 -0.002549 0.008624 -0.000343 -0.034812 0.002058 7 C 0.002912 -0.012980 0.000641 0.000493 -0.036307 0.226589 8 H -0.000343 0.000141 -0.000586 0.000025 0.002058 -0.034810 9 H -0.000898 0.005493 -0.000179 -0.000119 -0.000020 0.001671 10 H -0.000119 -0.051169 -0.001366 -0.000896 0.001669 -0.000020 11 C 0.363281 0.334343 -0.030674 -0.035444 0.000257 0.000867 12 H -0.042680 -0.030678 -0.012255 0.004905 -0.000005 0.000187 13 H 0.608940 -0.035437 0.004905 -0.011029 -0.000001 -0.000042 14 C -0.035437 5.086036 0.359014 0.363292 0.000865 0.000257 15 H 0.004905 0.359014 0.627265 -0.042686 0.000186 -0.000005 16 H -0.011029 0.363292 -0.042686 0.608946 -0.000042 -0.000001 17 O -0.000001 0.000865 0.000186 -0.000042 8.234574 -0.040875 18 O -0.000042 0.000257 -0.000005 -0.000001 -0.040875 8.234632 19 C 0.000001 -0.000034 -0.000011 0.000001 0.250629 0.250650 20 H 0.000000 0.000005 0.000000 0.000000 -0.037540 -0.037544 21 H 0.000002 -0.000039 -0.000003 0.000002 -0.044661 -0.044661 22 H -0.000024 -0.000131 0.000015 0.000005 -0.000046 0.000095 23 H 0.000005 0.005177 -0.000175 -0.000024 0.000093 -0.000045 19 20 21 22 23 1 C -0.000111 0.000462 -0.000764 -0.050669 0.368950 2 C 0.000365 -0.000134 0.001402 0.005937 -0.050518 3 C 0.000364 -0.000134 0.001404 -0.050517 0.005937 4 C -0.000109 0.000462 -0.000764 0.368952 -0.050672 5 C -0.053338 0.004157 0.003751 0.000524 0.000658 6 H 0.005553 0.000066 -0.000344 0.000013 -0.000176 7 C -0.053340 0.004160 0.003747 0.000657 0.000524 8 H 0.005552 0.000066 -0.000345 -0.000176 0.000013 9 H -0.000118 0.000001 -0.000006 -0.007364 -0.000140 10 H -0.000118 0.000001 -0.000006 -0.000140 -0.007364 11 C -0.000034 0.000005 -0.000039 0.005176 -0.000131 12 H -0.000011 0.000000 -0.000003 -0.000175 0.000015 13 H 0.000001 0.000000 0.000002 -0.000024 0.000005 14 C -0.000034 0.000005 -0.000039 -0.000131 0.005177 15 H -0.000011 0.000000 -0.000003 0.000015 -0.000175 16 H 0.000001 0.000000 0.000002 0.000005 -0.000024 17 O 0.250629 -0.037540 -0.044661 -0.000046 0.000093 18 O 0.250650 -0.037544 -0.044661 0.000095 -0.000045 19 C 4.669261 0.355661 0.361530 -0.000235 -0.000235 20 H 0.355661 0.620085 -0.059681 -0.000005 -0.000005 21 H 0.361530 -0.059681 0.626096 0.001129 0.001127 22 H -0.000235 -0.000005 0.001129 0.612706 -0.007234 23 H -0.000235 -0.000005 0.001127 -0.007234 0.612711 Mulliken charges: 1 1 C -0.105791 2 C -0.157528 3 C -0.157499 4 C -0.105833 5 C 0.087869 6 H 0.165586 7 C 0.087806 8 H 0.165580 9 H 0.128124 10 H 0.128114 11 C -0.269635 12 H 0.126025 13 H 0.144885 14 C -0.269653 15 H 0.126029 16 H 0.144889 17 O -0.495564 18 O -0.495587 19 C 0.208127 20 H 0.149911 21 H 0.151123 22 H 0.121509 23 H 0.121510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015720 2 C -0.029414 3 C -0.029375 4 C 0.015676 5 C 0.253455 7 C 0.253386 11 C 0.001276 14 C 0.001265 17 O -0.495564 18 O -0.495587 19 C 0.509162 APT charges: 1 1 C -0.497366 2 C -0.482144 3 C -0.482164 4 C -0.497445 5 C -0.353763 6 H 0.483239 7 C -0.353761 8 H 0.483240 9 H 0.466495 10 H 0.466507 11 C -0.945880 12 H 0.407787 13 H 0.558118 14 C -0.945936 15 H 0.407797 16 H 0.558152 17 O -0.332965 18 O -0.333043 19 C -0.524145 20 H 0.634379 21 H 0.304430 22 H 0.489221 23 H 0.489246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008120 2 C -0.015637 3 C -0.015668 4 C -0.008224 5 C 0.129476 7 C 0.129479 11 C 0.020025 14 C 0.020014 17 O -0.332965 18 O -0.333043 19 C 0.414664 Electronic spatial extent (au): = 1410.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6256 YY= -66.2823 ZZ= -62.7795 XY= 0.0010 XZ= -3.8732 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0632 YY= -1.7198 ZZ= 1.7830 XY= 0.0010 XZ= -3.8732 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3721 YYY= 0.0007 ZZZ= -3.1500 XYY= 4.3868 XXY= -0.0025 XXZ= 2.3023 XZZ= -9.7999 YZZ= -0.0019 YYZ= -2.9596 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7028 YYYY= -455.1765 ZZZZ= -374.2038 XXXY= 0.0104 XXXZ= -9.5893 YYYX= -0.0024 YYYZ= 0.0003 ZZZX= -10.5868 ZZZY= 0.0019 XXYY= -266.3797 XXZZ= -239.5874 YYZZ= -133.2993 XXYZ= 0.0010 YYXZ= -2.6220 ZZXY= 0.0001 N-N= 6.586040982673D+02 E-N=-2.482277343467D+03 KE= 4.957891855156D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163911 29.027135 2 O -19.163894 29.027144 3 O -10.286456 15.889739 4 O -10.242681 15.882573 5 O -10.242145 15.893709 6 O -10.187132 15.882813 7 O -10.187125 15.888190 8 O -10.186833 15.885223 9 O -10.186668 15.891344 10 O -10.168970 15.876889 11 O -10.168462 15.886272 12 O -1.082299 2.281184 13 O -0.993385 2.765545 14 O -0.837186 1.387773 15 O -0.757766 1.701615 16 O -0.738127 1.479141 17 O -0.733939 1.508627 18 O -0.638594 1.878900 19 O -0.608258 1.658015 20 O -0.605051 1.474654 21 O -0.588936 1.404258 22 O -0.528067 1.220362 23 O -0.500992 1.094736 24 O -0.491872 1.131521 25 O -0.473673 1.379814 26 O -0.455839 1.073705 27 O -0.443109 1.579187 28 O -0.425374 1.499274 29 O -0.410446 1.463114 30 O -0.399146 1.225077 31 O -0.392706 1.412632 32 O -0.383718 1.619209 33 O -0.360426 1.478089 34 O -0.355800 1.406816 35 O -0.342288 2.175828 36 O -0.331818 1.831729 37 O -0.323119 1.599626 38 O -0.319420 1.390293 39 O -0.273360 1.543118 40 O -0.198838 1.477058 41 O -0.186869 1.722664 42 V 0.005921 1.530644 43 V 0.019098 1.559269 44 V 0.078062 0.905427 45 V 0.101096 1.301772 46 V 0.106977 1.765934 47 V 0.113313 0.960031 48 V 0.129691 1.412837 49 V 0.136534 1.020808 50 V 0.141430 1.650537 51 V 0.145590 1.326918 52 V 0.165782 1.506785 53 V 0.171159 1.266007 54 V 0.177467 2.081679 55 V 0.186048 1.325546 56 V 0.193996 1.257332 57 V 0.201056 1.189925 58 V 0.204914 1.857801 59 V 0.242640 1.294892 60 V 0.243552 1.344132 61 V 0.246197 1.479859 62 V 0.309022 1.659796 63 V 0.313265 1.479101 64 V 0.327755 1.969960 65 V 0.360819 2.360529 66 V 0.434728 1.985474 67 V 0.467523 1.773553 68 V 0.477465 1.914339 69 V 0.497653 1.772968 70 V 0.506203 2.037362 71 V 0.524939 2.185334 72 V 0.535788 2.539170 73 V 0.537510 1.838490 74 V 0.567294 1.920554 75 V 0.568554 2.043433 76 V 0.577413 1.970540 77 V 0.583399 2.334085 78 V 0.604430 2.045881 79 V 0.641465 2.022178 80 V 0.652263 2.614683 81 V 0.659466 2.489381 82 V 0.688215 2.482697 83 V 0.702201 2.264506 84 V 0.726620 2.406887 85 V 0.744900 2.523330 86 V 0.774376 2.631470 87 V 0.775909 2.353659 88 V 0.801068 2.692984 89 V 0.816244 2.476513 90 V 0.837225 2.554484 91 V 0.837935 2.585396 92 V 0.848575 2.554660 93 V 0.848767 2.770700 94 V 0.863248 2.746186 95 V 0.864890 2.527243 96 V 0.880515 2.371515 97 V 0.884231 2.798360 98 V 0.892383 2.699351 99 V 0.893257 2.452125 100 V 0.907812 2.747486 101 V 0.938230 2.572257 102 V 0.944830 2.524343 103 V 0.954400 2.755078 104 V 0.962556 2.530197 105 V 0.982519 2.441489 106 V 1.029860 2.690046 107 V 1.064482 2.450821 108 V 1.086264 2.994126 109 V 1.122033 2.877336 110 V 1.144924 2.503232 111 V 1.147205 2.553945 112 V 1.196594 2.585918 113 V 1.224675 2.451428 114 V 1.231770 2.876617 115 V 1.245480 2.478568 116 V 1.297402 2.511373 117 V 1.344882 2.607496 118 V 1.374647 3.124216 119 V 1.431254 2.578106 120 V 1.440122 2.656670 121 V 1.463587 2.576163 122 V 1.476339 2.705602 123 V 1.480447 2.654417 124 V 1.543886 2.793753 125 V 1.580754 2.915864 126 V 1.633086 2.802622 127 V 1.652821 2.866666 128 V 1.657454 2.802556 129 V 1.710525 2.860734 130 V 1.726738 2.975200 131 V 1.756287 2.871118 132 V 1.763780 3.101081 133 V 1.787088 3.000136 134 V 1.854127 3.079413 135 V 1.867176 3.244049 136 V 1.890509 3.359291 137 V 1.904252 3.244851 138 V 1.937034 3.850771 139 V 1.971111 3.351426 140 V 1.985213 3.390103 141 V 1.994311 3.626960 142 V 2.017003 3.348479 143 V 2.027820 3.710481 144 V 2.029062 3.573610 145 V 2.070532 3.515251 146 V 2.094937 3.415754 147 V 2.120231 3.509908 148 V 2.152102 3.660051 149 V 2.172386 3.668699 150 V 2.198734 3.524770 151 V 2.241605 3.550256 152 V 2.248892 3.642924 153 V 2.288174 3.667090 154 V 2.297471 3.636211 155 V 2.319317 3.622398 156 V 2.328106 3.671539 157 V 2.367128 3.732917 158 V 2.406999 3.698383 159 V 2.410544 3.830575 160 V 2.447968 3.862703 161 V 2.458525 3.838755 162 V 2.462216 3.861153 163 V 2.515049 3.921242 164 V 2.548428 4.010530 165 V 2.594699 4.321054 166 V 2.632899 4.380327 167 V 2.658528 4.255581 168 V 2.685537 4.264848 169 V 2.695459 4.394535 170 V 2.700894 4.328772 171 V 2.735166 4.248728 172 V 2.755509 4.280756 173 V 2.839758 4.447372 174 V 2.853363 4.627099 175 V 2.869588 4.634593 176 V 2.939308 4.756086 177 V 3.125331 4.954350 178 V 3.132993 4.821384 179 V 4.015993 10.859624 180 V 4.118464 10.602726 181 V 4.151375 10.153221 182 V 4.247215 10.260293 183 V 4.287180 10.375099 184 V 4.390000 10.568924 185 V 4.421298 10.507608 186 V 4.464742 10.424776 187 V 4.521899 10.546726 188 V 4.645709 10.712751 189 V 4.892672 11.636506 Total kinetic energy from orbitals= 4.957891855156D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 -0.011 173.590 16.429 0.006 165.687 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 -0.004960655 -0.015258937 0.013707629 2 6 0.011014790 -0.001652852 -0.018273689 3 6 0.011010078 0.001642578 -0.018275973 4 6 -0.004974581 0.015261387 0.013701975 5 6 0.004291724 0.014647549 0.020478808 6 1 0.000359270 -0.003916325 -0.011772041 7 6 0.004296325 -0.014640787 0.020488193 8 1 0.000359352 0.003914960 -0.011765886 9 1 -0.001650949 -0.000149979 0.003610735 10 1 -0.001651498 0.000158997 0.003614072 11 6 -0.014052344 -0.008924066 -0.000092034 12 1 0.000767168 -0.000222193 0.004951107 13 1 0.005671708 0.002516531 -0.003755776 14 6 -0.014051278 0.008918336 -0.000102876 15 1 0.000768767 0.000224751 0.004950586 16 1 0.005673170 -0.002515813 -0.003753397 17 8 0.003988818 -0.018076122 -0.000467070 18 8 0.003995953 0.018077533 -0.000473353 19 6 -0.022878057 -0.000007642 -0.021292563 20 1 0.000564334 0.000001721 0.007630226 21 1 0.008498441 0.000000331 -0.002826213 22 1 0.001480509 -0.000387854 -0.000140314 23 1 0.001478955 0.000387898 -0.000142145 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878057 RMS 0.009299253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479271 RMS 0.003591717 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29814 0.29993 0.30413 0.31515 0.31910 Eigenvalues --- 0.32177 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41547 0.41729 0.43887 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55196 -0.55180 -0.18633 0.18630 -0.14234 D63 R13 D33 D3 D34 1 0.14232 0.13194 -0.12185 0.12182 -0.12042 RFO step: Lambda0=4.221543754D-03 Lambda=-1.19712051D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930434 RMS(Int)= 0.00049684 Iteration 2 RMS(Cart)= 0.00048888 RMS(Int)= 0.00016088 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62356 0.01192 0.00000 -0.00450 -0.00463 2.61892 R2 2.66065 -0.01157 0.00000 0.00279 0.00250 2.66315 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04827 0.00083 0.00000 0.18352 0.18364 4.23190 R5 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R6 2.85367 0.00361 0.00000 0.00564 0.00559 2.85926 R7 2.62360 0.01192 0.00000 -0.00451 -0.00465 2.61895 R8 4.04741 0.00083 0.00000 0.18369 0.18381 4.23122 R9 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R10 2.85369 0.00361 0.00000 0.00563 0.00559 2.85927 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R13 2.64438 0.00248 0.00000 -0.02291 -0.02275 2.62163 R14 2.66723 -0.00893 0.00000 -0.03076 -0.03085 2.63639 R15 2.02814 0.00529 0.00000 0.00886 0.00886 2.03700 R16 2.66730 -0.00892 0.00000 -0.03078 -0.03086 2.63644 R17 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91503 0.00339 0.00000 0.01878 0.01866 2.93369 R20 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R21 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R22 2.74591 -0.01548 0.00000 -0.04368 -0.04348 2.70243 R23 2.74588 -0.01548 0.00000 -0.04368 -0.04348 2.70240 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 A1 2.06025 -0.00030 0.00000 0.00496 0.00480 2.06505 A2 2.10992 -0.00011 0.00000 -0.00751 -0.00760 2.10232 A3 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A4 1.70219 0.00252 0.00000 0.00321 0.00322 1.70541 A5 2.09659 -0.00076 0.00000 -0.00755 -0.00769 2.08890 A6 2.09449 0.00006 0.00000 0.00586 0.00601 2.10050 A7 1.71222 0.00002 0.00000 0.00311 0.00330 1.71552 A8 1.66230 0.00102 0.00000 -0.01266 -0.01283 1.64947 A9 2.01605 -0.00078 0.00000 0.00428 0.00426 2.02031 A10 1.70243 0.00252 0.00000 0.00317 0.00318 1.70560 A11 2.09653 -0.00076 0.00000 -0.00753 -0.00767 2.08886 A12 2.09444 0.00006 0.00000 0.00587 0.00602 2.10046 A13 1.71222 0.00002 0.00000 0.00308 0.00327 1.71549 A14 1.66237 0.00102 0.00000 -0.01267 -0.01284 1.64953 A15 2.01603 -0.00078 0.00000 0.00428 0.00427 2.02030 A16 2.06023 -0.00030 0.00000 0.00496 0.00480 2.06504 A17 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A18 2.10992 -0.00011 0.00000 -0.00751 -0.00759 2.10233 A19 1.53310 0.00226 0.00000 0.00130 0.00047 1.53357 A20 1.88247 -0.00061 0.00000 -0.00884 -0.00862 1.87385 A21 1.77889 0.00558 0.00000 0.01672 0.01664 1.79553 A22 2.29959 -0.00319 0.00000 -0.03813 -0.03822 2.26137 A23 1.94731 0.00302 0.00000 0.03837 0.03850 1.98581 A24 1.90622 -0.00306 0.00000 -0.00137 -0.00145 1.90477 A25 1.88263 -0.00061 0.00000 -0.00886 -0.00865 1.87398 A26 1.53340 0.00226 0.00000 0.00125 0.00041 1.53380 A27 1.77882 0.00558 0.00000 0.01674 0.01665 1.79548 A28 2.29944 -0.00319 0.00000 -0.03809 -0.03818 2.26126 A29 1.90618 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A30 1.94727 0.00302 0.00000 0.03837 0.03850 1.98576 A31 1.93897 -0.00149 0.00000 -0.00835 -0.00828 1.93069 A32 1.87871 0.00169 0.00000 0.00320 0.00326 1.88197 A33 1.96887 -0.00151 0.00000 -0.00030 -0.00051 1.96837 A34 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A35 1.92716 0.00171 0.00000 0.00917 0.00916 1.93631 A36 1.90602 0.00023 0.00000 -0.00330 -0.00316 1.90287 A37 1.96889 -0.00150 0.00000 -0.00031 -0.00051 1.96838 A38 1.93898 -0.00149 0.00000 -0.00836 -0.00829 1.93069 A39 1.87871 0.00169 0.00000 0.00320 0.00326 1.88198 A40 1.92717 0.00171 0.00000 0.00917 0.00916 1.93632 A41 1.90601 0.00023 0.00000 -0.00330 -0.00316 1.90286 A42 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A43 1.86977 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00119 0.00000 -0.00280 -0.00281 1.86696 A45 1.85872 0.00364 0.00000 0.01216 0.01206 1.87079 A46 1.88612 0.00076 0.00000 0.01879 0.01839 1.90451 A47 1.89740 0.00171 0.00000 0.01534 0.01504 1.91243 A48 1.88612 0.00076 0.00000 0.01879 0.01840 1.90451 A49 1.89743 0.00171 0.00000 0.01534 0.01503 1.91247 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95709 D1 -1.13620 0.00078 0.00000 -0.00661 -0.00640 -1.14260 D2 -2.95047 -0.00061 0.00000 -0.01022 -0.01017 -2.96064 D3 0.61837 0.00355 0.00000 -0.01816 -0.01813 0.60024 D4 1.81400 -0.00074 0.00000 -0.03451 -0.03436 1.77964 D5 -0.00027 -0.00214 0.00000 -0.03812 -0.03812 -0.03839 D6 -2.71461 0.00202 0.00000 -0.04607 -0.04609 -2.76070 D7 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D8 2.95172 -0.00154 0.00000 -0.02834 -0.02846 2.92326 D9 -2.95161 0.00154 0.00000 0.02830 0.02843 -2.92318 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -2.95413 -0.00331 0.00000 -0.04673 -0.04668 -3.00080 D12 0.99950 -0.00063 0.00000 -0.00381 -0.00370 0.99580 D13 -1.00638 0.00050 0.00000 -0.00648 -0.00624 -1.01262 D14 -0.82451 -0.00347 0.00000 -0.05300 -0.05305 -0.87756 D15 3.12912 -0.00079 0.00000 -0.01008 -0.01007 3.11905 D16 1.12324 0.00034 0.00000 -0.01276 -0.01262 1.11063 D17 1.21296 -0.00406 0.00000 -0.05068 -0.05075 1.16221 D18 -1.11660 -0.00138 0.00000 -0.00776 -0.00777 -1.12437 D19 -3.12247 -0.00025 0.00000 -0.01044 -0.01032 -3.13279 D20 -0.58840 -0.00301 0.00000 0.01889 0.01881 -0.56958 D21 -2.76313 -0.00298 0.00000 0.01348 0.01352 -2.74961 D22 1.51555 -0.00251 0.00000 0.01675 0.01676 1.53231 D23 1.18878 0.00059 0.00000 0.01620 0.01600 1.20478 D24 -0.98596 0.00062 0.00000 0.01079 0.01071 -0.97525 D25 -2.99046 0.00109 0.00000 0.01406 0.01395 -2.97652 D26 2.96157 0.00097 0.00000 0.01411 0.01399 2.97556 D27 0.78683 0.00101 0.00000 0.00870 0.00870 0.79553 D28 -1.21767 0.00147 0.00000 0.01197 0.01194 -1.20573 D29 1.13627 -0.00079 0.00000 0.00659 0.00638 1.14265 D30 -1.81392 0.00074 0.00000 0.03451 0.03435 -1.77956 D31 2.95067 0.00061 0.00000 0.01014 0.01009 2.96076 D32 0.00048 0.00214 0.00000 0.03806 0.03806 0.03855 D33 -0.61852 -0.00355 0.00000 0.01818 0.01814 -0.60038 D34 2.71448 -0.00202 0.00000 0.04610 0.04611 2.76059 D35 -0.99915 0.00063 0.00000 0.00376 0.00365 -0.99549 D36 2.95448 0.00331 0.00000 0.04668 0.04663 3.00111 D37 1.00671 -0.00050 0.00000 0.00644 0.00620 1.01292 D38 -3.12876 0.00079 0.00000 0.01003 0.01002 -3.11874 D39 0.82487 0.00347 0.00000 0.05295 0.05300 0.87786 D40 -1.12290 -0.00034 0.00000 0.01272 0.01257 -1.11033 D41 1.11696 0.00138 0.00000 0.00771 0.00772 1.12468 D42 -1.21260 0.00406 0.00000 0.05063 0.05070 -1.16191 D43 3.12282 0.00025 0.00000 0.01039 0.01027 3.13309 D44 2.76331 0.00298 0.00000 -0.01348 -0.01352 2.74979 D45 -1.51535 0.00251 0.00000 -0.01676 -0.01676 -1.53211 D46 0.58860 0.00301 0.00000 -0.01889 -0.01881 0.56978 D47 0.98582 -0.00062 0.00000 -0.01074 -0.01066 0.97517 D48 2.99036 -0.00109 0.00000 -0.01402 -0.01390 2.97645 D49 -1.18889 -0.00059 0.00000 -0.01615 -0.01595 -1.20484 D50 -0.78700 -0.00100 0.00000 -0.00862 -0.00862 -0.79562 D51 1.21753 -0.00147 0.00000 -0.01189 -0.01186 1.20567 D52 -2.96171 -0.00097 0.00000 -0.01403 -0.01391 -2.97562 D53 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00017 D54 1.80784 0.00091 0.00000 -0.02785 -0.02752 1.78033 D55 -1.92021 -0.00473 0.00000 -0.01439 -0.01434 -1.93455 D56 -1.80774 -0.00091 0.00000 0.02780 0.02746 -1.78027 D57 0.00031 0.00000 0.00000 -0.00008 -0.00008 0.00022 D58 2.55544 -0.00564 0.00000 0.01337 0.01309 2.56854 D59 1.91982 0.00473 0.00000 0.01445 0.01440 1.93422 D60 -2.55532 0.00564 0.00000 -0.01343 -0.01315 -2.56847 D61 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 D62 1.89192 0.00059 0.00000 0.01091 0.01099 1.90291 D63 -2.77839 0.00602 0.00000 0.02786 0.02795 -2.75044 D64 -0.09642 -0.00019 0.00000 0.01345 0.01335 -0.08306 D65 -1.89177 -0.00059 0.00000 -0.01093 -0.01101 -1.90278 D66 0.09670 0.00019 0.00000 -0.01349 -0.01340 0.08331 D67 2.77826 -0.00602 0.00000 -0.02782 -0.02791 2.75035 D68 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D69 2.18107 -0.00176 0.00000 -0.00415 -0.00422 2.17685 D70 -2.08836 -0.00132 0.00000 -0.00159 -0.00163 -2.08999 D71 -2.18127 0.00176 0.00000 0.00415 0.00422 -2.17705 D72 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D73 2.01367 0.00044 0.00000 0.00256 0.00259 2.01626 D74 2.08813 0.00132 0.00000 0.00159 0.00163 2.08977 D75 -2.01387 -0.00044 0.00000 -0.00256 -0.00259 -2.01646 D76 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00011 D77 0.15269 0.00084 0.00000 -0.02008 -0.02008 0.13260 D78 2.17554 0.00393 0.00000 0.01703 0.01730 2.19284 D79 -1.88894 -0.00396 0.00000 -0.05223 -0.05245 -1.94139 D80 -0.15279 -0.00084 0.00000 0.02009 0.02010 -0.13270 D81 -2.17565 -0.00393 0.00000 -0.01701 -0.01728 -2.19293 D82 1.88881 0.00396 0.00000 0.05224 0.05246 1.94127 Item Value Threshold Converged? Maximum Force 0.015479 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190932 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-4.003121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656867 0.705063 1.485466 2 6 0 -1.032515 1.362116 0.324509 3 6 0 -1.031942 -1.361999 0.325172 4 6 0 -0.656599 -0.704213 1.485830 5 6 0 0.672432 0.693502 -0.964345 6 1 0 0.319964 1.379944 -1.716995 7 6 0 0.672436 -0.693804 -0.964023 8 1 0 0.320104 -1.380510 -1.716508 9 1 0 -0.880099 -2.436936 0.241452 10 1 0 -0.880994 2.437044 0.240152 11 6 0 -2.098330 -0.776606 -0.574546 12 1 0 -2.001150 -1.170165 -1.597460 13 1 0 -3.076619 -1.135943 -0.216285 14 6 0 -2.098593 0.775833 -0.574985 15 1 0 -2.001454 1.168859 -1.598109 16 1 0 -3.077051 1.135029 -0.217036 17 8 0 1.789251 1.150986 -0.264505 18 8 0 1.789399 -1.150926 -0.264121 19 6 0 2.441707 0.000153 0.278602 20 1 0 3.493565 0.000165 -0.037663 21 1 0 2.338520 0.000347 1.370566 22 1 0 -0.179680 -1.247704 2.297496 23 1 0 -0.180136 1.249151 2.296844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385875 0.000000 3 C 2.399940 2.724115 0.000000 4 C 1.409276 2.399936 1.385891 0.000000 5 C 2.787246 2.239427 2.965271 3.118219 0.000000 6 H 3.415467 2.448929 3.676459 3.944043 1.077923 7 C 3.118312 2.965464 2.239066 2.787153 1.387306 8 H 3.944201 3.676591 2.448842 3.415596 2.234146 9 H 3.386673 3.803015 1.088831 2.144937 3.696477 10 H 2.144947 1.088828 3.802991 3.386674 2.627524 11 C 2.918357 2.553115 1.513063 2.515746 3.160741 12 H 3.850715 3.323352 2.161638 3.395822 3.319959 13 H 3.484317 3.272785 2.127200 2.989998 4.238142 14 C 2.515758 1.513057 2.553106 2.918363 2.799457 15 H 3.395799 2.161631 3.323282 3.850676 2.788778 16 H 2.990096 2.127197 3.272859 3.484415 3.848641 17 O 3.040515 2.890307 3.823865 3.533782 1.395117 18 O 3.534114 3.824272 2.889945 3.040524 2.267122 19 C 3.399202 3.731925 3.731470 3.398974 2.270679 20 H 4.476928 4.740409 4.739974 4.476722 3.049303 21 H 3.079313 3.783190 3.782704 3.079030 2.950953 22 H 2.168040 3.381000 2.151622 1.087030 3.890242 23 H 1.087032 2.151607 3.381001 2.168038 3.416280 6 7 8 9 10 6 H 0.000000 7 C 2.234197 0.000000 8 H 2.760454 1.077931 0.000000 9 H 4.454687 2.627175 2.527871 0.000000 10 H 2.527881 3.696673 4.454758 4.873980 0.000000 11 C 3.435701 2.799231 2.741824 2.215092 3.531740 12 H 3.450350 2.788588 2.333803 2.498612 4.200420 13 H 4.485376 3.848378 3.721318 2.593608 4.218453 14 C 2.741998 3.160662 3.435547 3.531739 2.215089 15 H 2.334024 3.319828 3.450062 4.200378 2.498585 16 H 3.721500 4.238073 4.485199 4.218499 2.593633 17 O 2.078690 2.267124 3.267289 4.500511 3.006465 18 O 3.267321 1.395145 2.078693 3.005935 4.500979 19 C 3.223046 2.270686 3.223025 4.120094 4.120711 20 H 3.846517 3.049345 3.846510 5.014609 5.015209 21 H 3.938387 2.950930 3.938375 4.192225 4.192922 22 H 4.823931 3.416199 4.047178 2.476323 4.278068 23 H 4.046988 3.890399 4.824142 4.278062 2.476343 11 12 13 14 15 11 C 0.000000 12 H 1.100311 0.000000 13 H 1.102054 1.750842 0.000000 14 C 1.552439 2.200422 2.177174 0.000000 15 H 2.200431 2.339024 2.894396 1.100312 0.000000 16 H 2.177167 2.894313 2.270972 1.102056 1.750832 17 O 4.350290 4.640221 5.376714 3.918222 4.018489 18 O 3.918024 4.018261 4.866276 4.350347 4.640203 19 C 4.684352 4.962684 5.655754 4.684508 4.962821 20 H 5.671058 5.830483 6.670080 5.671208 5.830614 21 H 4.906399 5.386280 5.756126 4.906579 5.386447 22 H 3.485940 4.300517 3.837166 4.003508 4.932987 23 H 4.003504 4.933030 4.515983 3.485959 4.300500 16 17 18 19 20 16 H 0.000000 17 O 4.866559 0.000000 18 O 5.376814 2.301912 0.000000 19 C 5.655995 1.430063 1.430047 0.000000 20 H 6.670313 2.068945 2.068931 1.098376 0.000000 21 H 5.756421 2.073432 2.073442 1.096828 1.821328 22 H 4.516087 4.024208 3.232417 3.536205 4.528010 23 H 3.837282 3.232434 4.024671 3.536574 4.528351 21 22 23 21 H 0.000000 22 H 2.959419 0.000000 23 H 2.959921 2.496854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700391 -0.705019 1.465398 2 6 0 1.042528 -1.362119 0.294154 3 6 0 1.042011 1.361996 0.294734 4 6 0 0.700152 0.704257 1.465719 5 6 0 -0.698728 -0.693527 -0.945219 6 1 0 -0.368034 -1.380001 -1.707658 7 6 0 -0.698704 0.693779 -0.944948 8 1 0 -0.368123 1.380453 -1.707267 9 1 0 0.887840 2.436932 0.215372 10 1 0 0.888632 -2.437048 0.214223 11 6 0 2.082107 0.776556 -0.635223 12 1 0 1.955590 1.170079 -1.654937 13 1 0 3.070288 1.135892 -0.305223 14 6 0 2.082337 -0.775883 -0.635612 15 1 0 1.955844 -1.168944 -1.655509 16 1 0 3.070667 -1.135080 -0.305904 17 8 0 -1.794990 -1.150969 -0.213572 18 8 0 -1.795096 1.150942 -0.213267 19 6 0 -2.431561 -0.000107 0.348011 20 1 0 -3.492069 -0.000116 0.062090 21 1 0 -2.297051 -0.000264 1.436560 22 1 0 0.246752 1.247783 2.290729 23 1 0 0.247156 -1.249071 2.290155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376440 1.0404509 0.9659798 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 653.9169288658 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= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000018 -0.013850 0.000006 Ang= 1.59 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=164758057. 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) = -500.489121817 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 -0.002925808 -0.004710674 0.004937555 2 6 0.004621337 -0.000730287 -0.006813207 3 6 0.004616710 0.000725565 -0.006812101 4 6 -0.002930042 0.004711086 0.004936311 5 6 0.000432820 0.006644513 0.006957318 6 1 0.000159250 -0.002437503 -0.004638565 7 6 0.000439653 -0.006640848 0.006959873 8 1 0.000157761 0.002435721 -0.004635944 9 1 -0.000906510 -0.000170632 0.001927383 10 1 -0.000907481 0.000173736 0.001930089 11 6 -0.004726152 -0.002881426 0.000223283 12 1 0.000433625 -0.000034832 0.001383130 13 1 0.001480281 0.000606810 -0.001113792 14 6 -0.004725601 0.002880561 0.000219531 15 1 0.000434760 0.000035098 0.001382915 16 1 0.001480688 -0.000606196 -0.001113470 17 8 0.001789107 -0.004432443 -0.000188098 18 8 0.001791861 0.004433124 -0.000189218 19 6 -0.005965835 -0.000002118 -0.006587214 20 1 0.000466497 0.000000601 0.002491279 21 1 0.002965778 0.000000114 -0.000671251 22 1 0.000908965 -0.000056840 -0.000292743 23 1 0.000908336 0.000056869 -0.000293063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959873 RMS 0.003211888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003893678 RMS 0.001175371 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31515 0.31911 Eigenvalues --- 0.32139 0.32741 0.33971 0.35270 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41544 0.41745 0.43867 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55912 -0.55897 -0.17959 0.17956 -0.14572 D63 R13 D33 D3 D34 1 0.14572 0.12718 -0.11962 0.11961 -0.11607 RFO step: Lambda0=5.922406052D-04 Lambda=-2.37057555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03506158 RMS(Int)= 0.00048832 Iteration 2 RMS(Cart)= 0.00053763 RMS(Int)= 0.00009792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61892 0.00389 0.00000 -0.00448 -0.00453 2.61440 R2 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R4 4.23190 0.00085 0.00000 0.11037 0.11040 4.34231 R5 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R6 2.85926 0.00122 0.00000 0.00298 0.00297 2.86224 R7 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R8 4.23122 0.00085 0.00000 0.11097 0.11101 4.34223 R9 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R10 2.85927 0.00122 0.00000 0.00296 0.00296 2.86223 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R13 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61172 R14 2.63639 -0.00146 0.00000 -0.01136 -0.01138 2.62501 R15 2.03700 0.00163 0.00000 0.00459 0.00459 2.04158 R16 2.63644 -0.00146 0.00000 -0.01142 -0.01144 2.62501 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R19 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R21 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R22 2.70243 -0.00359 0.00000 -0.01191 -0.01187 2.69056 R23 2.70240 -0.00359 0.00000 -0.01188 -0.01183 2.69056 R24 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 A1 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A2 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A3 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09118 A4 1.70541 0.00112 0.00000 0.00248 0.00251 1.70792 A5 2.08890 -0.00032 0.00000 -0.00972 -0.00982 2.07908 A6 2.10050 -0.00011 0.00000 0.00310 0.00316 2.10366 A7 1.71552 0.00007 0.00000 0.01327 0.01336 1.72888 A8 1.64947 0.00032 0.00000 -0.00910 -0.00918 1.64029 A9 2.02031 -0.00020 0.00000 0.00406 0.00409 2.02440 A10 1.70560 0.00112 0.00000 0.00234 0.00237 1.70797 A11 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A12 2.10046 -0.00011 0.00000 0.00313 0.00319 2.10365 A13 1.71549 0.00007 0.00000 0.01324 0.01333 1.72882 A14 1.64953 0.00032 0.00000 -0.00915 -0.00923 1.64030 A15 2.02030 -0.00020 0.00000 0.00407 0.00411 2.02441 A16 2.06504 -0.00011 0.00000 0.00319 0.00313 2.06816 A17 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A18 2.10233 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A19 1.53357 0.00095 0.00000 0.01033 0.00997 1.54353 A20 1.87385 -0.00034 0.00000 -0.00515 -0.00508 1.86877 A21 1.79553 0.00236 0.00000 0.01206 0.01206 1.80759 A22 2.26137 -0.00151 0.00000 -0.03796 -0.03792 2.22345 A23 1.98581 0.00117 0.00000 0.02802 0.02795 2.01376 A24 1.90477 -0.00104 0.00000 0.00226 0.00213 1.90690 A25 1.87398 -0.00034 0.00000 -0.00528 -0.00521 1.86876 A26 1.53380 0.00094 0.00000 0.01012 0.00976 1.54356 A27 1.79548 0.00236 0.00000 0.01205 0.01205 1.80752 A28 2.26126 -0.00151 0.00000 -0.03785 -0.03781 2.22345 A29 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A30 1.98576 0.00117 0.00000 0.02805 0.02800 2.01376 A31 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A32 1.88197 0.00060 0.00000 0.00302 0.00304 1.88501 A33 1.96837 -0.00044 0.00000 0.00028 0.00019 1.96856 A34 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83823 A35 1.93631 0.00054 0.00000 0.00176 0.00176 1.93807 A36 1.90287 0.00005 0.00000 0.00063 0.00067 1.90353 A37 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A38 1.93069 -0.00058 0.00000 -0.00582 -0.00579 1.92490 A39 1.88198 0.00060 0.00000 0.00302 0.00305 1.88502 A40 1.93632 0.00054 0.00000 0.00175 0.00175 1.93808 A41 1.90286 0.00005 0.00000 0.00064 0.00068 1.90353 A42 1.83794 -0.00014 0.00000 0.00030 0.00029 1.83823 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A45 1.87079 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90451 0.00032 0.00000 0.00997 0.00991 1.91443 A47 1.91243 0.00062 0.00000 0.00444 0.00448 1.91692 A48 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91247 0.00062 0.00000 0.00441 0.00445 1.91692 A50 1.95709 -0.00267 0.00000 -0.03498 -0.03496 1.92212 D1 -1.14260 0.00029 0.00000 -0.00345 -0.00337 -1.14597 D2 -2.96064 -0.00040 0.00000 -0.01797 -0.01790 -2.97854 D3 0.60024 0.00134 0.00000 -0.01194 -0.01193 0.58831 D4 1.77964 -0.00043 0.00000 -0.03392 -0.03386 1.74578 D5 -0.03839 -0.00112 0.00000 -0.04844 -0.04839 -0.08678 D6 -2.76070 0.00062 0.00000 -0.04241 -0.04242 -2.80312 D7 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D8 2.92326 -0.00073 0.00000 -0.03068 -0.03074 2.89251 D9 -2.92318 0.00073 0.00000 0.03057 0.03063 -2.89255 D10 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 D11 -3.00080 -0.00161 0.00000 -0.04066 -0.04066 -3.04146 D12 0.99580 -0.00028 0.00000 -0.00280 -0.00276 0.99303 D13 -1.01262 -0.00004 0.00000 -0.00873 -0.00856 -1.02118 D14 -0.87756 -0.00164 0.00000 -0.04684 -0.04686 -0.92441 D15 3.11905 -0.00031 0.00000 -0.00898 -0.00896 3.11009 D16 1.11063 -0.00007 0.00000 -0.01491 -0.01475 1.09587 D17 1.16221 -0.00176 0.00000 -0.04239 -0.04244 1.11978 D18 -1.12437 -0.00043 0.00000 -0.00453 -0.00454 -1.12891 D19 -3.13279 -0.00020 0.00000 -0.01046 -0.01033 3.14006 D20 -0.56958 -0.00117 0.00000 0.01222 0.01219 -0.55739 D21 -2.74961 -0.00111 0.00000 0.01421 0.01421 -2.73540 D22 1.53231 -0.00098 0.00000 0.01522 0.01522 1.54752 D23 1.20478 0.00033 0.00000 0.01017 0.01012 1.21490 D24 -0.97525 0.00039 0.00000 0.01217 0.01214 -0.96311 D25 -2.97652 0.00052 0.00000 0.01318 0.01315 -2.96337 D26 2.97556 0.00053 0.00000 0.02119 0.02119 2.99675 D27 0.79553 0.00059 0.00000 0.02319 0.02321 0.81874 D28 -1.20573 0.00072 0.00000 0.02420 0.02421 -1.18152 D29 1.14265 -0.00029 0.00000 0.00344 0.00335 1.14600 D30 -1.77956 0.00043 0.00000 0.03387 0.03380 -1.74576 D31 2.96076 0.00040 0.00000 0.01784 0.01777 2.97853 D32 0.03855 0.00112 0.00000 0.04827 0.04822 0.08677 D33 -0.60038 -0.00134 0.00000 0.01207 0.01206 -0.58832 D34 2.76059 -0.00062 0.00000 0.04250 0.04251 2.80311 D35 -0.99549 0.00027 0.00000 0.00266 0.00263 -0.99287 D36 3.00111 0.00161 0.00000 0.04051 0.04051 3.04162 D37 1.01292 0.00004 0.00000 0.00859 0.00841 1.02133 D38 -3.11874 0.00030 0.00000 0.00884 0.00882 -3.10992 D39 0.87786 0.00164 0.00000 0.04669 0.04671 0.92457 D40 -1.11033 0.00007 0.00000 0.01477 0.01461 -1.09572 D41 1.12468 0.00043 0.00000 0.00439 0.00440 1.12907 D42 -1.16191 0.00176 0.00000 0.04224 0.04228 -1.11963 D43 3.13309 0.00019 0.00000 0.01031 0.01018 -3.13991 D44 2.74979 0.00111 0.00000 -0.01427 -0.01427 2.73551 D45 -1.53211 0.00098 0.00000 -0.01530 -0.01529 -1.54740 D46 0.56978 0.00117 0.00000 -0.01230 -0.01228 0.55751 D47 0.97517 -0.00039 0.00000 -0.01203 -0.01200 0.96316 D48 2.97645 -0.00052 0.00000 -0.01306 -0.01302 2.96343 D49 -1.20484 -0.00033 0.00000 -0.01006 -0.01001 -1.21484 D50 -0.79562 -0.00059 0.00000 -0.02300 -0.02301 -0.81863 D51 1.20567 -0.00072 0.00000 -0.02402 -0.02403 1.18164 D52 -2.97562 -0.00053 0.00000 -0.02103 -0.02102 -2.99664 D53 -0.00017 0.00000 0.00000 0.00008 0.00008 -0.00009 D54 1.78033 0.00026 0.00000 -0.00944 -0.00938 1.77094 D55 -1.93455 -0.00208 0.00000 -0.01235 -0.01231 -1.94685 D56 -1.78027 -0.00026 0.00000 0.00923 0.00918 -1.77109 D57 0.00022 0.00000 0.00000 -0.00028 -0.00028 -0.00006 D58 2.56854 -0.00234 0.00000 -0.00319 -0.00320 2.56533 D59 1.93422 0.00208 0.00000 0.01256 0.01252 1.94674 D60 -2.56847 0.00234 0.00000 0.00304 0.00306 -2.56541 D61 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D62 1.90291 0.00032 0.00000 0.03267 0.03265 1.93556 D63 -2.75044 0.00275 0.00000 0.05689 0.05716 -2.69329 D64 -0.08306 -0.00001 0.00000 0.03181 0.03170 -0.05136 D65 -1.90278 -0.00032 0.00000 -0.03275 -0.03272 -1.93550 D66 0.08331 0.00001 0.00000 -0.03202 -0.03192 0.05139 D67 2.75035 -0.00275 0.00000 -0.05675 -0.05700 2.69335 D68 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D69 2.17685 -0.00068 0.00000 -0.00610 -0.00612 2.17072 D70 -2.08999 -0.00051 0.00000 -0.00437 -0.00438 -2.09437 D71 -2.17705 0.00068 0.00000 0.00614 0.00616 -2.17088 D72 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D73 2.01626 0.00017 0.00000 0.00174 0.00175 2.01801 D74 2.08977 0.00051 0.00000 0.00443 0.00444 2.09421 D75 -2.01646 -0.00017 0.00000 -0.00170 -0.00172 -2.01818 D76 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00009 D77 0.13260 0.00015 0.00000 -0.05041 -0.05040 0.08220 D78 2.19284 0.00124 0.00000 -0.02871 -0.02867 2.16417 D79 -1.94139 -0.00148 0.00000 -0.06281 -0.06279 -2.00418 D80 -0.13270 -0.00015 0.00000 0.05049 0.05048 -0.08221 D81 -2.19293 -0.00124 0.00000 0.02879 0.02875 -2.16418 D82 1.94127 0.00147 0.00000 0.06291 0.06289 2.00417 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217533 0.001800 NO RMS Displacement 0.035036 0.001200 NO Predicted change in Energy=-9.742388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706072 0.705920 1.509474 2 6 0 -1.065790 1.365634 0.347840 3 6 0 -1.065416 -1.365622 0.348564 4 6 0 -0.705867 -0.705194 1.509842 5 6 0 0.701416 0.690895 -0.956700 6 1 0 0.339060 1.346799 -1.734945 7 6 0 0.701527 -0.691169 -0.956405 8 1 0 0.339235 -1.347464 -1.734349 9 1 0 -0.923056 -2.443271 0.286066 10 1 0 -0.923749 2.443293 0.284780 11 6 0 -2.110311 -0.779309 -0.578005 12 1 0 -1.982086 -1.173963 -1.594881 13 1 0 -3.095389 -1.138202 -0.249340 14 6 0 -2.110484 0.778539 -0.578464 15 1 0 -1.982261 1.172627 -1.595561 16 1 0 -3.095669 1.137406 -0.250096 17 8 0 1.813290 1.149270 -0.261560 18 8 0 1.813480 -1.149084 -0.261097 19 6 0 2.486525 0.000251 0.242095 20 1 0 3.530008 0.000266 -0.105261 21 1 0 2.453634 0.000470 1.338811 22 1 0 -0.213152 -1.245603 2.314673 23 1 0 -0.213527 1.246896 2.314028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383479 0.000000 3 C 2.401692 2.731256 0.000000 4 C 1.411114 2.401691 1.383476 0.000000 5 C 2.839588 2.297849 3.009098 3.164386 0.000000 6 H 3.468326 2.512360 3.697403 3.978843 1.080360 7 C 3.164452 3.009137 2.297807 2.839600 1.382065 8 H 3.978875 3.697365 2.512350 3.468360 2.211521 9 H 3.385441 3.812079 1.088807 2.136752 3.742509 10 H 2.136756 1.088807 3.812082 3.385443 2.693200 11 C 2.921534 2.559100 1.514628 2.517352 3.195421 12 H 3.846972 3.326156 2.157313 3.389363 3.329587 13 H 3.493286 3.277970 2.128380 2.998671 4.273368 14 C 2.517366 1.514630 2.559096 2.921546 2.838577 15 H 3.389353 2.157308 3.326099 3.846936 2.800416 16 H 2.998739 2.128385 3.278028 3.493381 3.887996 17 O 3.111319 2.950810 3.870901 3.594864 1.389097 18 O 3.595011 3.871022 2.950697 3.111330 2.259663 19 C 3.506693 3.807150 3.806997 3.506593 2.258476 20 H 4.587995 4.815692 4.815551 4.587905 3.033620 21 H 3.241994 3.902824 3.902628 3.241860 2.969230 22 H 2.167893 3.378459 2.146239 1.087457 3.910031 23 H 1.087457 2.146240 3.378462 2.167895 3.441499 6 7 8 9 10 6 H 0.000000 7 C 2.211520 0.000000 8 H 2.694263 1.080359 0.000000 9 H 4.476835 2.693114 2.622260 0.000000 10 H 2.622265 3.742581 4.476813 4.886564 0.000000 11 C 3.443583 2.838554 2.767708 2.219225 3.540832 12 H 3.429515 2.800450 2.331970 2.504127 4.211620 13 H 4.491958 3.887975 3.747757 2.590154 4.222370 14 C 2.767785 3.195354 3.443411 3.540827 2.219220 15 H 2.332015 3.329410 3.429207 4.211550 2.504141 16 H 3.747798 4.273319 4.491787 4.222436 2.590110 17 O 2.093617 2.259655 3.252019 4.549047 3.076420 18 O 3.252011 1.389093 2.093615 3.076188 4.549239 19 C 3.214574 2.258469 3.214580 4.194993 4.195264 20 H 3.827685 3.033618 3.827707 5.094486 5.094749 21 H 3.966359 2.969219 3.966349 4.299090 4.299428 22 H 4.839927 3.441510 4.087798 2.460410 4.270055 23 H 4.087728 3.910135 4.840001 4.270057 2.460413 11 12 13 14 15 11 C 0.000000 12 H 1.098285 0.000000 13 H 1.098728 1.746769 0.000000 14 C 1.557848 2.204961 2.179966 0.000000 15 H 2.204965 2.346590 2.896773 1.098287 0.000000 16 H 2.179966 2.896712 2.275608 1.098727 1.746767 17 O 4.383400 4.645431 5.415514 3.953969 4.023221 18 O 3.953896 4.023173 4.908895 4.383371 4.645297 19 C 4.734044 4.972096 5.717984 4.734083 4.972071 20 H 5.713530 5.829319 6.724043 5.713561 5.829282 21 H 5.011170 5.446233 5.883064 5.011237 5.446251 22 H 3.490591 4.291722 3.859143 4.008399 4.926207 23 H 4.008385 4.926249 4.534828 3.490603 4.291715 16 17 18 19 20 16 H 0.000000 17 O 4.908986 0.000000 18 O 5.415524 2.298354 0.000000 19 C 5.718064 1.423784 1.423785 0.000000 20 H 6.724111 2.071657 2.071657 1.099779 0.000000 21 H 5.883197 2.071466 2.071468 1.097209 1.801091 22 H 4.534939 4.059416 3.278894 3.624360 4.628123 23 H 3.859204 3.278898 4.059649 3.624542 4.628294 21 22 23 21 H 0.000000 22 H 3.101088 0.000000 23 H 3.101350 2.492499 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771925 -0.705699 1.471726 2 6 0 1.079826 -1.365649 0.295429 3 6 0 1.079670 1.365607 0.295670 4 6 0 0.771832 0.705415 1.471845 5 6 0 -0.743346 -0.691010 -0.929730 6 1 0 -0.415839 -1.347080 -1.723133 7 6 0 -0.743351 0.691055 -0.929684 8 1 0 -0.415805 1.347183 -1.723022 9 1 0 0.934756 2.443256 0.239337 10 1 0 0.935060 -2.443308 0.238915 11 6 0 2.082487 0.779049 -0.676136 12 1 0 1.909403 1.173530 -1.686412 13 1 0 3.081172 1.137926 -0.391463 14 6 0 2.082533 -0.778799 -0.676317 15 1 0 1.909388 -1.173060 -1.686670 16 1 0 3.081264 -1.137682 -0.391814 17 8 0 -1.823392 -1.149175 -0.185972 18 8 0 -1.823405 1.149179 -0.185921 19 6 0 -2.473595 -0.000014 0.346781 20 1 0 -3.531431 -0.000013 0.045954 21 1 0 -2.392190 -0.000039 1.440966 22 1 0 0.315263 1.246006 2.297599 23 1 0 0.315440 -1.246492 2.297393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282007 1.0116649 0.9432023 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 650.1577093429 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000074 -0.008542 0.000024 Ang= 0.98 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=164758057. 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) = -500.490149146 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000393808 -0.000458787 0.000592561 2 6 0.000537209 -0.000004044 -0.000933944 3 6 0.000537166 0.000001759 -0.000937268 4 6 -0.000392959 0.000459896 0.000595846 5 6 -0.000666039 0.001226081 0.000487410 6 1 0.000239272 -0.000255218 -0.000523802 7 6 -0.000669700 -0.001224995 0.000492547 8 1 0.000240024 0.000254958 -0.000524904 9 1 -0.000221251 -0.000046509 0.000261534 10 1 -0.000220055 0.000046297 0.000261226 11 6 -0.000503181 -0.000108969 0.000203252 12 1 0.000090765 0.000019472 0.000022697 13 1 -0.000050028 -0.000021928 -0.000075386 14 6 -0.000500680 0.000109633 0.000202532 15 1 0.000090654 -0.000019789 0.000022762 16 1 -0.000050145 0.000022128 -0.000075139 17 8 0.000621441 -0.000156546 0.000094492 18 8 0.000626535 0.000157629 0.000094710 19 6 0.000492360 -0.000000850 0.000082246 20 1 0.000063423 -0.000000106 -0.000240782 21 1 0.000191655 -0.000000061 -0.000208371 22 1 -0.000031456 0.000000531 0.000052857 23 1 -0.000031203 -0.000000584 0.000052923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226081 RMS 0.000400461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850937 RMS 0.000235610 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07199 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12690 0.14570 0.18643 0.19025 Eigenvalues --- 0.23548 0.25511 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31515 0.31909 Eigenvalues --- 0.32087 0.32739 0.33968 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41539 0.41740 0.43852 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56211 -0.56209 -0.17461 0.17456 0.15434 D67 R13 D3 D33 D46 1 -0.15429 0.12449 0.11763 -0.11762 0.11193 RFO step: Lambda0=7.354352102D-06 Lambda=-1.89340183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395649 RMS(Int)= 0.00047466 Iteration 2 RMS(Cart)= 0.00056894 RMS(Int)= 0.00011876 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61440 0.00051 0.00000 -0.00039 -0.00041 2.61399 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R4 4.34231 0.00050 0.00000 0.02161 0.02160 4.36391 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86224 0.00019 0.00000 0.00063 0.00065 2.86289 R7 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R8 4.34223 0.00051 0.00000 0.02107 0.02106 4.36329 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R11 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R12 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R13 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R14 2.62501 0.00072 0.00000 0.00071 0.00072 2.62573 R15 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R16 2.62501 0.00072 0.00000 0.00078 0.00079 2.62580 R17 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07551 R18 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R19 2.94391 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R22 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R23 2.69056 0.00007 0.00000 -0.00004 -0.00006 2.69051 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06816 0.00000 0.00000 0.00068 0.00069 2.06885 A2 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A3 2.09118 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A4 1.70792 0.00034 0.00000 -0.00031 -0.00028 1.70765 A5 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A6 2.10366 -0.00013 0.00000 0.00026 0.00025 2.10392 A7 1.72888 -0.00001 0.00000 0.00568 0.00569 1.73457 A8 1.64029 -0.00002 0.00000 -0.00107 -0.00111 1.63917 A9 2.02440 0.00000 0.00000 -0.00022 -0.00019 2.02421 A10 1.70797 0.00034 0.00000 -0.00021 -0.00018 1.70779 A11 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A12 2.10365 -0.00013 0.00000 0.00020 0.00019 2.10384 A13 1.72882 -0.00001 0.00000 0.00571 0.00572 1.73454 A14 1.64030 -0.00002 0.00000 -0.00095 -0.00099 1.63930 A15 2.02441 0.00000 0.00000 -0.00025 -0.00022 2.02419 A16 2.06816 0.00000 0.00000 0.00063 0.00065 2.06881 A17 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A18 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A19 1.54353 -0.00001 0.00000 0.00353 0.00350 1.54703 A20 1.86877 -0.00012 0.00000 -0.00123 -0.00122 1.86754 A21 1.80759 0.00078 0.00000 0.00150 0.00162 1.80921 A22 2.22345 -0.00006 0.00000 -0.00595 -0.00588 2.21757 A23 2.01376 0.00004 0.00000 0.00361 0.00372 2.01747 A24 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A25 1.86876 -0.00012 0.00000 -0.00108 -0.00107 1.86770 A26 1.54356 -0.00001 0.00000 0.00371 0.00368 1.54724 A27 1.80752 0.00078 0.00000 0.00156 0.00168 1.80920 A28 2.22345 -0.00006 0.00000 -0.00606 -0.00599 2.21746 A29 1.90691 -0.00029 0.00000 0.00027 0.00005 1.90696 A30 2.01376 0.00004 0.00000 0.00355 0.00366 2.01742 A31 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92355 A32 1.88501 0.00007 0.00000 0.00081 0.00082 1.88583 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.83823 0.00000 0.00000 -0.00002 -0.00003 1.83821 A35 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A36 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A37 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A38 1.92490 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A39 1.88502 0.00007 0.00000 0.00083 0.00083 1.88585 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A41 1.90353 -0.00002 0.00000 0.00127 0.00127 1.90480 A42 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A43 1.86419 0.00037 0.00000 0.00223 0.00141 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00143 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91692 0.00009 0.00000 -0.00182 -0.00165 1.91526 A48 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A49 1.91692 0.00009 0.00000 -0.00178 -0.00162 1.91530 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14597 0.00008 0.00000 -0.00129 -0.00125 -1.14723 D2 -2.97854 -0.00011 0.00000 -0.00730 -0.00728 -2.98582 D3 0.58831 0.00023 0.00000 -0.00268 -0.00268 0.58563 D4 1.74578 0.00005 0.00000 0.00109 0.00111 1.74689 D5 -0.08678 -0.00014 0.00000 -0.00493 -0.00492 -0.09171 D6 -2.80312 0.00020 0.00000 -0.00031 -0.00032 -2.80344 D7 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D8 2.89251 -0.00002 0.00000 0.00249 0.00248 2.89499 D9 -2.89255 0.00002 0.00000 -0.00243 -0.00241 -2.89496 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -3.04146 -0.00020 0.00000 -0.00548 -0.00546 -3.04692 D12 0.99303 -0.00011 0.00000 -0.00018 -0.00022 0.99281 D13 -1.02118 -0.00009 0.00000 -0.00072 -0.00058 -1.02176 D14 -0.92441 -0.00012 0.00000 -0.00592 -0.00592 -0.93033 D15 3.11009 -0.00003 0.00000 -0.00063 -0.00068 3.10940 D16 1.09587 -0.00001 0.00000 -0.00116 -0.00104 1.09483 D17 1.11978 -0.00012 0.00000 -0.00547 -0.00544 1.11434 D18 -1.12891 -0.00003 0.00000 -0.00018 -0.00021 -1.12911 D19 3.14006 -0.00001 0.00000 -0.00071 -0.00056 3.13950 D20 -0.55739 -0.00022 0.00000 0.00268 0.00268 -0.55471 D21 -2.73540 -0.00020 0.00000 0.00480 0.00480 -2.73061 D22 1.54752 -0.00020 0.00000 0.00510 0.00510 1.55262 D23 1.21490 0.00014 0.00000 0.00171 0.00172 1.21662 D24 -0.96311 0.00016 0.00000 0.00383 0.00383 -0.95928 D25 -2.96337 0.00016 0.00000 0.00413 0.00414 -2.95923 D26 2.99675 0.00011 0.00000 0.00752 0.00753 3.00428 D27 0.81874 0.00014 0.00000 0.00964 0.00964 0.82838 D28 -1.18152 0.00013 0.00000 0.00994 0.00995 -1.17158 D29 1.14600 -0.00008 0.00000 0.00131 0.00128 1.14728 D30 -1.74576 -0.00005 0.00000 -0.00101 -0.00103 -1.74679 D31 2.97853 0.00011 0.00000 0.00741 0.00739 2.98593 D32 0.08677 0.00014 0.00000 0.00509 0.00509 0.09186 D33 -0.58832 -0.00023 0.00000 0.00252 0.00252 -0.58580 D34 2.80311 -0.00020 0.00000 0.00020 0.00021 2.80331 D35 -0.99287 0.00011 0.00000 0.00019 0.00023 -0.99264 D36 3.04162 0.00020 0.00000 0.00550 0.00548 3.04710 D37 1.02133 0.00009 0.00000 0.00075 0.00061 1.02194 D38 -3.10992 0.00003 0.00000 0.00062 0.00067 -3.10924 D39 0.92457 0.00012 0.00000 0.00593 0.00593 0.93050 D40 -1.09572 0.00001 0.00000 0.00118 0.00105 -1.09466 D41 1.12907 0.00003 0.00000 0.00017 0.00019 1.12927 D42 -1.11963 0.00012 0.00000 0.00548 0.00545 -1.11418 D43 -3.13991 0.00001 0.00000 0.00073 0.00057 -3.13934 D44 2.73551 0.00020 0.00000 -0.00453 -0.00453 2.73098 D45 -1.54740 0.00020 0.00000 -0.00483 -0.00483 -1.55223 D46 0.55751 0.00022 0.00000 -0.00240 -0.00241 0.55510 D47 0.96316 -0.00016 0.00000 -0.00374 -0.00375 0.95942 D48 2.96343 -0.00016 0.00000 -0.00404 -0.00404 2.95939 D49 -1.21484 -0.00014 0.00000 -0.00161 -0.00163 -1.21647 D50 -0.81863 -0.00014 0.00000 -0.00964 -0.00964 -0.82827 D51 1.18164 -0.00014 0.00000 -0.00994 -0.00994 1.17170 D52 -2.99664 -0.00011 0.00000 -0.00751 -0.00752 -3.00416 D53 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D54 1.77094 -0.00014 0.00000 0.00123 0.00122 1.77216 D55 -1.94685 -0.00071 0.00000 -0.00140 -0.00145 -1.94830 D56 -1.77109 0.00014 0.00000 -0.00093 -0.00092 -1.77201 D57 -0.00006 0.00000 0.00000 0.00031 0.00031 0.00025 D58 2.56533 -0.00058 0.00000 -0.00233 -0.00236 2.56297 D59 1.94674 0.00071 0.00000 0.00127 0.00131 1.94805 D60 -2.56541 0.00058 0.00000 0.00251 0.00254 -2.56287 D61 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00015 D62 1.93556 0.00019 0.00000 0.04150 0.04149 1.97704 D63 -2.69329 0.00058 0.00000 0.04730 0.04735 -2.64593 D64 -0.05136 0.00006 0.00000 0.04204 0.04204 -0.00932 D65 -1.93550 -0.00018 0.00000 -0.04148 -0.04147 -1.97696 D66 0.05139 -0.00006 0.00000 -0.04184 -0.04184 0.00955 D67 2.69335 -0.00058 0.00000 -0.04750 -0.04755 2.64580 D68 -0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00023 D69 2.17072 -0.00007 0.00000 -0.00244 -0.00244 2.16828 D70 -2.09437 -0.00007 0.00000 -0.00234 -0.00234 -2.09671 D71 -2.17088 0.00007 0.00000 0.00215 0.00214 -2.16874 D72 -0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00023 D73 2.01801 0.00000 0.00000 -0.00004 -0.00004 2.01797 D74 2.09421 0.00007 0.00000 0.00202 0.00202 2.09622 D75 -2.01818 0.00000 0.00000 -0.00027 -0.00027 -2.01845 D76 -0.00009 0.00000 0.00000 -0.00017 -0.00017 -0.00025 D77 0.08220 -0.00009 0.00000 -0.06716 -0.06715 0.01505 D78 2.16417 -0.00022 0.00000 -0.06460 -0.06469 2.09947 D79 -2.00418 -0.00016 0.00000 -0.06489 -0.06479 -2.06897 D80 -0.08221 0.00009 0.00000 0.06708 0.06707 -0.01514 D81 -2.16418 0.00022 0.00000 0.06453 0.06462 -2.09956 D82 2.00417 0.00016 0.00000 0.06479 0.06470 2.06887 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178898 0.001800 NO RMS Displacement 0.023914 0.001200 NO Predicted change in Energy=-9.474374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729190 0.706115 1.517702 2 6 0 -1.079509 1.366566 0.353874 3 6 0 -1.078990 -1.366505 0.354515 4 6 0 -0.728939 -0.705375 1.518060 5 6 0 0.708446 0.691007 -0.942124 6 1 0 0.351880 1.342115 -1.727678 7 6 0 0.708471 -0.691305 -0.941770 8 1 0 0.352098 -1.342741 -1.727149 9 1 0 -0.941676 -2.445222 0.298159 10 1 0 -0.942485 2.445290 0.296951 11 6 0 -2.114416 -0.779493 -0.582764 12 1 0 -1.973405 -1.173099 -1.598385 13 1 0 -3.103115 -1.139724 -0.266451 14 6 0 -2.114584 0.778733 -0.583261 15 1 0 -1.973425 1.171731 -1.599099 16 1 0 -3.103447 1.138945 -0.267428 17 8 0 1.815452 1.149616 -0.238662 18 8 0 1.815643 -1.149465 -0.238204 19 6 0 2.517568 0.000213 0.222902 20 1 0 3.540085 0.000216 -0.184978 21 1 0 2.548302 0.000454 1.319528 22 1 0 -0.244483 -1.245332 2.328197 23 1 0 -0.244931 1.246647 2.327575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383263 0.000000 3 C 2.402315 2.733071 0.000000 4 C 1.411490 2.402326 1.383281 0.000000 5 C 2.849170 2.309280 3.018204 3.173085 0.000000 6 H 3.479325 2.526328 3.703990 3.986879 1.080822 7 C 3.173114 3.018344 2.308954 2.849054 1.382312 8 H 3.986985 3.704119 2.526242 3.479405 2.208931 9 H 3.385758 3.814687 1.088881 2.135529 3.754615 10 H 2.135523 1.088880 3.814672 3.385764 2.708946 11 C 2.921958 2.560057 1.514985 2.517638 3.203133 12 H 3.845713 3.325697 2.156664 3.388169 3.331350 13 H 3.496548 3.280439 2.129345 3.001642 4.282068 14 C 2.517665 1.514975 2.560064 2.922010 2.847100 15 H 3.388122 2.156652 3.325547 3.845641 2.802703 16 H 3.001854 2.129354 3.280627 3.496823 3.896972 17 O 3.123573 2.962932 3.880788 3.605688 1.389476 18 O 3.605906 3.881093 2.962655 3.123552 2.260249 19 C 3.565984 3.850070 3.849736 3.565823 2.259956 20 H 4.650174 4.847466 4.847147 4.650028 3.011418 21 H 3.358450 3.994968 3.994631 3.358262 2.996165 22 H 2.167945 3.378940 2.146278 1.087461 3.918225 23 H 1.087463 2.146252 3.378933 2.167941 3.450883 6 7 8 9 10 6 H 0.000000 7 C 2.208983 0.000000 8 H 2.684855 1.080829 0.000000 9 H 4.485669 2.708622 2.644085 0.000000 10 H 2.644145 3.754772 4.485766 4.890512 0.000000 11 C 3.448865 2.846991 2.776789 2.219459 3.542110 12 H 3.427823 2.802807 2.335234 2.505921 4.212817 13 H 4.497967 3.896836 3.756774 2.587456 4.223514 14 C 2.776786 3.202996 3.448717 3.542104 2.219459 15 H 2.335083 3.330999 3.427393 4.212653 2.505951 16 H 3.756714 4.281971 4.497815 4.223671 2.587434 17 O 2.096728 2.260256 3.250975 4.562104 3.093844 18 O 3.251016 1.389512 2.096729 3.093457 4.562448 19 C 3.208686 2.259975 3.208657 4.237002 4.237434 20 H 3.787514 3.011473 3.787490 5.128330 5.128750 21 H 3.988708 2.996160 3.988699 4.382291 4.382749 22 H 4.847748 3.450761 4.100150 2.459039 4.270112 23 H 4.100046 3.918322 4.847902 4.270115 2.459016 11 12 13 14 15 11 C 0.000000 12 H 1.098315 0.000000 13 H 1.098793 1.746828 0.000000 14 C 1.558226 2.204554 2.181293 0.000000 15 H 2.204562 2.344831 2.897409 1.098317 0.000000 16 H 2.181289 2.897238 2.278669 1.098796 1.746818 17 O 4.391324 4.647503 5.425325 3.962510 4.025775 18 O 3.962444 4.025858 4.918849 4.391321 4.647260 19 C 4.765744 4.986239 5.755954 4.765797 4.986097 20 H 5.721849 5.811450 6.740787 5.721888 5.811280 21 H 5.095878 5.507928 5.979453 5.095963 5.507839 22 H 3.491038 4.290971 3.862011 4.008829 4.924946 23 H 4.008776 4.925033 4.537946 3.491062 4.290929 16 17 18 19 20 16 H 0.000000 17 O 4.918994 0.000000 18 O 5.425414 2.299082 0.000000 19 C 5.756122 1.423775 1.423755 0.000000 20 H 6.740921 2.073249 2.073234 1.100866 0.000000 21 H 5.979704 2.070169 2.070177 1.097057 1.801990 22 H 4.538250 4.070365 3.292374 3.689523 4.710668 23 H 3.862221 3.292440 4.070693 3.689803 4.710929 21 22 23 21 H 0.000000 22 H 3.220101 0.000000 23 H 3.220452 2.491979 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795473 -0.705930 1.472136 2 6 0 1.092156 -1.366566 0.293596 3 6 0 1.091780 1.366505 0.293861 4 6 0 0.795297 0.705560 1.472299 5 6 0 -0.753188 -0.691107 -0.919349 6 1 0 -0.432960 -1.342345 -1.720298 7 6 0 -0.753140 0.691205 -0.919196 8 1 0 -0.433041 1.342510 -1.720150 9 1 0 0.952076 2.445221 0.243689 10 1 0 0.952627 -2.445291 0.243158 11 6 0 2.083220 0.779309 -0.689718 12 1 0 1.895910 1.172776 -1.697882 13 1 0 3.085369 1.139538 -0.419020 14 6 0 2.083300 -0.778917 -0.689995 15 1 0 1.895801 -1.172055 -1.698255 16 1 0 3.085561 -1.139131 -0.419678 17 8 0 -1.826872 -1.149562 -0.165914 18 8 0 -1.826947 1.149520 -0.165784 19 6 0 -2.507090 -0.000059 0.327118 20 1 0 -3.547196 -0.000071 -0.033557 21 1 0 -2.487625 -0.000140 1.424002 22 1 0 0.348433 1.245656 2.303672 23 1 0 0.348748 -1.246323 2.303393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294088 1.0021326 0.9342843 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 648.8481037843 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000018 -0.002195 -0.000012 Ang= -0.25 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=164758057. 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) = -500.490276788 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000113750 0.000065381 -0.000095831 2 6 -0.000051022 0.000024057 0.000086881 3 6 -0.000055721 -0.000022260 0.000093784 4 6 -0.000114286 -0.000067551 -0.000101525 5 6 0.000086105 -0.000197638 -0.000084033 6 1 -0.000046927 0.000072182 0.000103458 7 6 0.000098447 0.000197638 -0.000091244 8 1 -0.000049492 -0.000072756 0.000106027 9 1 0.000003535 0.000012995 -0.000035174 10 1 0.000001623 -0.000012497 -0.000033978 11 6 0.000071107 0.000079696 -0.000036304 12 1 -0.000024857 0.000015260 0.000009621 13 1 0.000041657 0.000015363 0.000016637 14 6 0.000067197 -0.000079917 -0.000035813 15 1 -0.000024714 -0.000015123 0.000009707 16 1 0.000042134 -0.000015418 0.000016314 17 8 -0.000051631 -0.000159228 0.000188061 18 8 -0.000058376 0.000158206 0.000188230 19 6 0.000012939 0.000001676 0.000305913 20 1 -0.000007619 0.000000155 -0.000180886 21 1 0.000162795 -0.000000138 -0.000376556 22 1 0.000005672 -0.000016021 -0.000026670 23 1 0.000005187 0.000015936 -0.000026619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376556 RMS 0.000099512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371448 RMS 0.000069769 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 --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02831 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32075 0.32721 0.33949 0.35270 0.35273 Eigenvalues --- 0.35973 0.36064 0.37482 0.38793 0.39111 Eigenvalues --- 0.41537 0.41725 0.43842 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56189 -0.56183 -0.17439 0.17433 0.15274 D67 R13 D3 D33 D46 1 -0.15272 0.12458 0.11761 -0.11760 0.11189 RFO step: Lambda0=2.224125040D-07 Lambda=-1.56503319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942895 RMS(Int)= 0.00175965 Iteration 2 RMS(Cart)= 0.00212188 RMS(Int)= 0.00049872 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61399 -0.00015 0.00000 0.00014 0.00006 2.61405 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R4 4.36391 0.00002 0.00000 -0.00547 -0.00551 4.35840 R5 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R6 2.86289 -0.00005 0.00000 -0.00005 0.00007 2.86296 R7 2.61402 -0.00015 0.00000 -0.00015 -0.00022 2.61380 R8 4.36329 0.00002 0.00000 -0.00055 -0.00059 4.36270 R9 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R10 2.86291 -0.00005 0.00000 -0.00023 -0.00012 2.86279 R11 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R12 2.04246 -0.00002 0.00000 0.00061 0.00061 2.04306 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62573 0.00005 0.00000 0.00033 0.00037 2.62610 R15 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R16 2.62580 0.00005 0.00000 -0.00027 -0.00025 2.62555 R17 2.07551 -0.00002 0.00000 0.00010 0.00010 2.07561 R18 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07626 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R21 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R22 2.69054 -0.00012 0.00000 -0.00289 -0.00297 2.68758 R23 2.69051 -0.00011 0.00000 -0.00254 -0.00264 2.68787 R24 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 A1 2.06885 0.00000 0.00000 -0.00032 -0.00023 2.06862 A2 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A3 2.09069 0.00002 0.00000 0.00051 0.00046 2.09115 A4 1.70765 0.00006 0.00000 -0.00239 -0.00227 1.70538 A5 2.07730 0.00002 0.00000 -0.00016 -0.00027 2.07703 A6 2.10392 -0.00002 0.00000 0.00038 0.00035 2.10426 A7 1.73457 0.00000 0.00000 0.00166 0.00169 1.73626 A8 1.63917 -0.00007 0.00000 0.00270 0.00254 1.64171 A9 2.02421 0.00000 0.00000 -0.00099 -0.00084 2.02337 A10 1.70779 0.00006 0.00000 -0.00354 -0.00342 1.70437 A11 2.07728 0.00002 0.00000 -0.00001 -0.00012 2.07716 A12 2.10384 -0.00002 0.00000 0.00099 0.00096 2.10480 A13 1.73454 0.00000 0.00000 0.00172 0.00175 1.73630 A14 1.63930 -0.00007 0.00000 0.00164 0.00148 1.64078 A15 2.02419 0.00000 0.00000 -0.00084 -0.00069 2.02350 A16 2.06881 0.00001 0.00000 0.00000 0.00008 2.06889 A17 2.09070 0.00002 0.00000 0.00044 0.00038 2.09108 A18 2.09678 -0.00003 0.00000 0.00032 0.00028 2.09706 A19 1.54703 -0.00014 0.00000 -0.00015 -0.00026 1.54677 A20 1.86754 0.00000 0.00000 0.00072 0.00074 1.86829 A21 1.80921 0.00018 0.00000 -0.00677 -0.00623 1.80298 A22 2.21757 0.00009 0.00000 0.00041 0.00065 2.21821 A23 2.01747 -0.00004 0.00000 0.00382 0.00429 2.02176 A24 1.90701 -0.00006 0.00000 -0.00092 -0.00181 1.90520 A25 1.86770 0.00000 0.00000 -0.00053 -0.00050 1.86719 A26 1.54724 -0.00014 0.00000 -0.00185 -0.00196 1.54528 A27 1.80920 0.00017 0.00000 -0.00685 -0.00632 1.80288 A28 2.21746 0.00009 0.00000 0.00130 0.00153 2.21899 A29 1.90696 -0.00005 0.00000 -0.00052 -0.00141 1.90555 A30 2.01742 -0.00004 0.00000 0.00429 0.00476 2.02218 A31 1.92355 0.00002 0.00000 -0.00023 -0.00021 1.92334 A32 1.88583 -0.00003 0.00000 0.00013 0.00015 1.88598 A33 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A34 1.83821 0.00001 0.00000 -0.00017 -0.00018 1.83803 A35 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A36 1.90481 0.00000 0.00000 0.00027 0.00025 1.90506 A37 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A38 1.92354 0.00002 0.00000 -0.00018 -0.00017 1.92338 A39 1.88585 -0.00002 0.00000 -0.00007 -0.00005 1.88580 A40 1.93703 -0.00001 0.00000 -0.00009 -0.00005 1.93697 A41 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A42 1.83819 0.00001 0.00000 0.00000 -0.00001 1.83817 A43 1.86561 0.00010 0.00000 0.00173 -0.00169 1.86392 A44 1.86561 0.00011 0.00000 0.00167 -0.00179 1.86382 A45 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A46 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91822 A47 1.91526 0.00006 0.00000 -0.00182 -0.00112 1.91415 A48 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A49 1.91530 0.00006 0.00000 -0.00215 -0.00145 1.91385 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 -1.14723 0.00004 0.00000 -0.00205 -0.00191 -1.14913 D2 -2.98582 0.00000 0.00000 -0.00249 -0.00243 -2.98825 D3 0.58563 0.00000 0.00000 -0.00024 -0.00023 0.58540 D4 1.74689 0.00003 0.00000 0.00100 0.00108 1.74798 D5 -0.09171 -0.00001 0.00000 0.00055 0.00056 -0.09114 D6 -2.80344 -0.00002 0.00000 0.00280 0.00276 -2.80068 D7 0.00004 0.00000 0.00000 -0.00040 -0.00040 -0.00037 D8 2.89499 -0.00002 0.00000 0.00304 0.00299 2.89798 D9 -2.89496 0.00002 0.00000 -0.00343 -0.00338 -2.89834 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -3.04692 0.00001 0.00000 0.00138 0.00144 -3.04548 D12 0.99281 -0.00003 0.00000 0.00084 0.00069 0.99350 D13 -1.02176 -0.00005 0.00000 0.00466 0.00523 -1.01653 D14 -0.93033 0.00004 0.00000 0.00097 0.00097 -0.92936 D15 3.10940 0.00000 0.00000 0.00044 0.00022 3.10962 D16 1.09483 -0.00002 0.00000 0.00426 0.00476 1.09959 D17 1.11434 0.00003 0.00000 0.00083 0.00095 1.11528 D18 -1.12911 -0.00001 0.00000 0.00030 0.00019 -1.12892 D19 3.13950 -0.00003 0.00000 0.00411 0.00474 -3.13895 D20 -0.55471 0.00000 0.00000 -0.00068 -0.00065 -0.55536 D21 -2.73061 -0.00001 0.00000 -0.00042 -0.00042 -2.73103 D22 1.55262 -0.00001 0.00000 -0.00028 -0.00029 1.55233 D23 1.21662 0.00003 0.00000 -0.00176 -0.00170 1.21493 D24 -0.95928 0.00002 0.00000 -0.00150 -0.00147 -0.96074 D25 -2.95923 0.00001 0.00000 -0.00136 -0.00133 -2.96057 D26 3.00428 -0.00001 0.00000 0.00132 0.00136 3.00564 D27 0.82838 -0.00002 0.00000 0.00158 0.00159 0.82997 D28 -1.17158 -0.00002 0.00000 0.00172 0.00172 -1.16986 D29 1.14728 -0.00004 0.00000 0.00176 0.00161 1.14889 D30 -1.74679 -0.00003 0.00000 -0.00172 -0.00181 -1.74860 D31 2.98593 0.00000 0.00000 0.00161 0.00155 2.98748 D32 0.09186 0.00001 0.00000 -0.00186 -0.00187 0.08999 D33 -0.58580 0.00000 0.00000 0.00177 0.00176 -0.58404 D34 2.80331 0.00002 0.00000 -0.00170 -0.00166 2.80166 D35 -0.99264 0.00003 0.00000 -0.00214 -0.00198 -0.99462 D36 3.04710 -0.00001 0.00000 -0.00273 -0.00279 3.04431 D37 1.02194 0.00005 0.00000 -0.00605 -0.00663 1.01531 D38 -3.10924 0.00000 0.00000 -0.00160 -0.00137 -3.11062 D39 0.93050 -0.00004 0.00000 -0.00218 -0.00218 0.92832 D40 -1.09466 0.00002 0.00000 -0.00551 -0.00602 -1.10068 D41 1.12927 0.00001 0.00000 -0.00138 -0.00127 1.12799 D42 -1.11418 -0.00003 0.00000 -0.00196 -0.00208 -1.11626 D43 -3.13934 0.00003 0.00000 -0.00529 -0.00592 3.13793 D44 2.73098 0.00001 0.00000 -0.00263 -0.00263 2.72835 D45 -1.55223 0.00001 0.00000 -0.00288 -0.00288 -1.55511 D46 0.55510 0.00000 0.00000 -0.00245 -0.00248 0.55262 D47 0.95942 -0.00002 0.00000 0.00034 0.00030 0.95972 D48 2.95939 -0.00002 0.00000 0.00009 0.00006 2.95945 D49 -1.21647 -0.00003 0.00000 0.00052 0.00046 -1.21601 D50 -0.82827 0.00002 0.00000 -0.00230 -0.00231 -0.83058 D51 1.17170 0.00002 0.00000 -0.00255 -0.00255 1.16915 D52 -3.00416 0.00001 0.00000 -0.00211 -0.00215 -3.00631 D53 -0.00010 0.00000 0.00000 0.00076 0.00076 0.00065 D54 1.77216 -0.00015 0.00000 -0.00155 -0.00157 1.77060 D55 -1.94830 -0.00018 0.00000 0.00919 0.00897 -1.93933 D56 -1.77201 0.00014 0.00000 0.00016 0.00018 -1.77183 D57 0.00025 0.00000 0.00000 -0.00214 -0.00214 -0.00189 D58 2.56297 -0.00003 0.00000 0.00860 0.00839 2.57137 D59 1.94805 0.00018 0.00000 -0.00715 -0.00693 1.94112 D60 -2.56287 0.00003 0.00000 -0.00946 -0.00925 -2.57212 D61 -0.00015 0.00000 0.00000 0.00128 0.00128 0.00114 D62 1.97704 0.00013 0.00000 0.08227 0.08211 2.05916 D63 -2.64593 0.00005 0.00000 0.07980 0.07988 -2.56605 D64 -0.00932 0.00006 0.00000 0.08515 0.08505 0.07573 D65 -1.97696 -0.00013 0.00000 -0.08300 -0.08284 -2.05980 D66 0.00955 -0.00007 0.00000 -0.08717 -0.08707 -0.07752 D67 2.64580 -0.00005 0.00000 -0.07868 -0.07875 2.56704 D68 -0.00023 0.00000 0.00000 0.00184 0.00184 0.00161 D69 2.16828 0.00003 0.00000 0.00153 0.00155 2.16983 D70 -2.09671 0.00002 0.00000 0.00168 0.00170 -2.09501 D71 -2.16874 -0.00003 0.00000 0.00214 0.00213 -2.16661 D72 -0.00023 0.00000 0.00000 0.00183 0.00183 0.00160 D73 2.01797 0.00000 0.00000 0.00198 0.00199 2.01995 D74 2.09622 -0.00002 0.00000 0.00220 0.00218 2.09840 D75 -2.01845 0.00000 0.00000 0.00189 0.00189 -2.01656 D76 -0.00025 0.00000 0.00000 0.00204 0.00204 0.00179 D77 0.01505 -0.00010 0.00000 -0.13748 -0.13738 -0.12233 D78 2.09947 -0.00019 0.00000 -0.13349 -0.13387 1.96560 D79 -2.06897 -0.00016 0.00000 -0.13416 -0.13374 -2.20271 D80 -0.01514 0.00011 0.00000 0.13824 0.13814 0.12301 D81 -2.09956 0.00019 0.00000 0.13424 0.13462 -1.96493 D82 2.06887 0.00016 0.00000 0.13513 0.13471 2.20357 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300924 0.001800 NO RMS Displacement 0.039314 0.001200 NO Predicted change in Energy=-9.008498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757985 0.705732 1.524499 2 6 0 -1.093477 1.366030 0.356186 3 6 0 -1.094810 -1.366616 0.357441 4 6 0 -0.758496 -0.705566 1.524935 5 6 0 0.711971 0.690874 -0.910241 6 1 0 0.367618 1.342482 -1.701251 7 6 0 0.712924 -0.691427 -0.909855 8 1 0 0.368195 -1.344595 -1.699346 9 1 0 -0.958705 -2.445652 0.303507 10 1 0 -0.957287 2.445037 0.301739 11 6 0 -2.116676 -0.779244 -0.594282 12 1 0 -1.960842 -1.172447 -1.607946 13 1 0 -3.109748 -1.139838 -0.292706 14 6 0 -2.116822 0.778667 -0.594092 15 1 0 -1.962686 1.172070 -1.607924 16 1 0 -3.109379 1.139069 -0.290667 17 8 0 1.802986 1.147930 -0.180872 18 8 0 1.803374 -1.146933 -0.179233 19 6 0 2.554182 0.000991 0.197152 20 1 0 3.526738 0.000802 -0.323163 21 1 0 2.707545 0.001629 1.282085 22 1 0 -0.287078 -1.246003 2.342178 23 1 0 -0.286196 1.246393 2.341366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383294 0.000000 3 C 2.402103 2.732647 0.000000 4 C 1.411298 2.402019 1.383162 0.000000 5 C 2.844108 2.306365 3.017406 3.168975 0.000000 6 H 3.475326 2.523569 3.703528 3.983831 1.081142 7 C 3.168865 3.016467 2.308640 2.844904 1.382301 8 H 3.983127 3.702592 2.524132 3.474735 2.209977 9 H 3.385606 3.814428 1.088923 2.135386 3.755281 10 H 2.135426 1.088930 3.814540 3.385561 2.707842 11 C 2.922401 2.559791 1.514923 2.518167 3.203486 12 H 3.845339 3.324757 2.156493 3.388003 3.332070 13 H 3.498450 3.281126 2.129342 3.003465 4.282335 14 C 2.517972 1.515012 2.559720 2.922033 2.847759 15 H 3.388340 2.156588 3.325778 3.845829 2.805727 16 H 3.001943 2.129271 3.279785 3.496533 3.897111 17 O 3.108441 2.953895 3.874267 3.592550 1.389674 18 O 3.591049 3.872132 2.955630 3.108404 2.258997 19 C 3.637164 3.897953 3.900152 3.638140 2.257432 20 H 4.719071 4.865362 4.867418 4.719921 2.956987 21 H 3.544633 4.143265 4.145475 3.545777 3.043627 22 H 2.167861 3.378929 2.146197 1.087287 3.915076 23 H 1.087277 2.146381 3.378999 2.167895 3.446431 6 7 8 9 10 6 H 0.000000 7 C 2.209599 0.000000 8 H 2.687078 1.081093 0.000000 9 H 4.486440 2.709962 2.642804 0.000000 10 H 2.642531 3.754326 4.485817 4.890689 0.000000 11 C 3.449466 2.848497 2.777656 2.218972 3.541614 12 H 3.428600 2.804948 2.337179 2.505790 4.211913 13 H 4.498665 3.898046 3.757213 2.586041 4.223480 14 C 2.777793 3.204426 3.450383 3.541632 2.218969 15 H 2.338390 3.334488 3.431468 4.213011 2.505611 16 H 3.757743 4.283002 4.499610 4.222401 2.586117 17 O 2.099925 2.258957 3.252241 4.558003 3.087800 18 O 3.251941 1.389380 2.099894 3.090111 4.555747 19 C 3.191331 2.257242 3.191527 4.282260 4.279569 20 H 3.698550 2.956508 3.698698 5.147529 5.145023 21 H 4.021622 3.043591 4.021667 4.515328 4.512462 22 H 4.845431 3.447213 4.095488 2.458947 4.270403 23 H 4.096273 3.914565 4.844461 4.270402 2.459103 11 12 13 14 15 11 C 0.000000 12 H 1.098366 0.000000 13 H 1.098712 1.746684 0.000000 14 C 1.557912 2.204332 2.181146 0.000000 15 H 2.204271 2.344518 2.896630 1.098353 0.000000 16 H 2.181185 2.897838 2.278907 1.098692 1.746756 17 O 4.387330 4.646192 5.420457 3.958788 4.027077 18 O 3.959073 4.026313 4.914438 4.387253 4.647811 19 C 4.801255 5.002078 5.798410 4.800951 5.003182 20 H 5.703517 5.756798 6.733865 5.703355 5.758147 21 H 5.234847 5.614675 6.133825 5.234343 5.615438 22 H 3.491145 4.290732 3.862817 4.008608 4.925246 23 H 4.008977 4.924662 4.539260 3.490970 4.291041 16 17 18 19 20 16 H 0.000000 17 O 4.913600 0.000000 18 O 5.419720 2.294864 0.000000 19 C 5.797337 1.422205 1.422360 0.000000 20 H 6.733109 2.075445 2.075571 1.102993 0.000000 21 H 6.132204 2.066997 2.066923 1.095720 1.802194 22 H 4.537161 4.057717 3.276785 3.772120 4.817028 23 H 3.861280 3.276593 4.055580 3.770468 4.815566 21 22 23 21 H 0.000000 22 H 3.412938 0.000000 23 H 3.410864 2.492396 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810149 -0.704480 1.471155 2 6 0 1.098454 -1.366133 0.291071 3 6 0 1.100958 1.366512 0.289409 4 6 0 0.811256 0.706817 1.470092 5 6 0 -0.755843 -0.691466 -0.902966 6 1 0 -0.443615 -1.344045 -1.706411 7 6 0 -0.756212 0.690834 -0.903991 8 1 0 -0.443013 1.343033 -1.707300 9 1 0 0.963251 2.445553 0.239822 10 1 0 0.959755 -2.445134 0.243235 11 6 0 2.083767 0.777698 -0.701740 12 1 0 1.887746 1.169926 -1.708786 13 1 0 3.088237 1.138153 -0.440434 14 6 0 2.083282 -0.780213 -0.699924 15 1 0 1.888627 -1.174590 -1.706380 16 1 0 3.087014 -1.140750 -0.435994 17 8 0 -1.817054 -1.147278 -0.130139 18 8 0 -1.816434 1.147586 -0.130889 19 6 0 -2.552086 0.000390 0.276375 20 1 0 -3.544641 0.000482 -0.204693 21 1 0 -2.662007 0.000939 1.366567 22 1 0 0.373067 1.248309 2.304939 23 1 0 0.371130 -1.244086 2.306774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399479 0.9975057 0.9284123 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 648.5644947201 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000429 -0.000519 0.000164 Ang= 0.08 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=164758057. 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) = -500.490424184 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000103768 0.000194366 -0.000159053 2 6 -0.000040902 0.000041481 0.000165910 3 6 0.000002202 -0.000059026 0.000118192 4 6 -0.000111503 -0.000180436 -0.000115715 5 6 -0.000062989 0.000042076 -0.000618038 6 1 -0.000202837 -0.000014831 0.000090715 7 6 -0.000181678 -0.000039560 -0.000563354 8 1 -0.000185061 0.000020017 0.000072588 9 1 0.000027252 0.000010669 -0.000007113 10 1 0.000044493 -0.000014688 -0.000017793 11 6 0.000188812 0.000074578 -0.000065141 12 1 0.000008526 0.000021580 0.000006550 13 1 0.000007860 -0.000024181 0.000032591 14 6 0.000224288 -0.000069265 -0.000067653 15 1 0.000007799 -0.000021388 0.000005038 16 1 0.000003762 0.000023696 0.000033938 17 8 0.000138727 0.000477945 0.000789660 18 8 0.000223195 -0.000460171 0.000787155 19 6 0.000053778 -0.000021200 0.000166490 20 1 -0.000221477 -0.000004087 -0.000314080 21 1 -0.000088597 0.000003224 -0.000217232 22 1 0.000131182 0.000003943 -0.000061127 23 1 0.000136937 -0.000004742 -0.000062530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789660 RMS 0.000213758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463285 RMS 0.000106775 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31513 0.31907 Eigenvalues --- 0.32032 0.32720 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41534 0.41664 0.43840 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56176 0.56174 -0.17476 0.17476 -0.15239 D67 R13 D33 D3 D46 1 0.15228 -0.12434 0.11766 -0.11764 -0.11196 RFO step: Lambda0=5.684155674D-09 Lambda=-4.52071601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05910086 RMS(Int)= 0.03273830 Iteration 2 RMS(Cart)= 0.04435709 RMS(Int)= 0.00458724 Iteration 3 RMS(Cart)= 0.00273567 RMS(Int)= 0.00388660 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00388660 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 -0.00017 0.00000 -0.00236 -0.00281 2.61123 R2 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66564 R3 2.05466 0.00001 0.00000 -0.00076 -0.00076 2.05390 R4 4.35840 -0.00028 0.00000 -0.00128 -0.00170 4.35670 R5 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R6 2.86296 -0.00010 0.00000 -0.00158 -0.00070 2.86226 R7 2.61380 -0.00014 0.00000 -0.00004 -0.00051 2.61329 R8 4.36270 -0.00028 0.00000 -0.03960 -0.03996 4.32274 R9 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05797 R10 2.86279 -0.00009 0.00000 -0.00004 0.00086 2.86365 R11 2.05467 0.00001 0.00000 -0.00093 -0.00093 2.05374 R12 2.04306 -0.00001 0.00000 0.00087 0.00087 2.04393 R13 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R14 2.62610 0.00041 0.00000 0.00460 0.00466 2.63076 R15 2.04297 -0.00001 0.00000 0.00172 0.00172 2.04468 R16 2.62555 0.00046 0.00000 0.00972 0.01018 2.63572 R17 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R18 2.07626 0.00001 0.00000 -0.00005 -0.00005 2.07621 R19 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94584 R20 2.07559 -0.00001 0.00000 0.00026 0.00026 2.07585 R21 2.07623 0.00001 0.00000 0.00031 0.00031 2.07653 R22 2.68758 0.00008 0.00000 -0.00353 -0.00434 2.68324 R23 2.68787 0.00005 0.00000 -0.00642 -0.00691 2.68096 R24 2.08435 -0.00005 0.00000 0.00946 0.00946 2.09382 R25 2.07061 -0.00023 0.00000 -0.00722 -0.00722 2.06339 A1 2.06862 0.00002 0.00000 0.00111 0.00175 2.07036 A2 2.09718 -0.00003 0.00000 -0.00055 -0.00085 2.09634 A3 2.09115 0.00000 0.00000 -0.00085 -0.00126 2.08988 A4 1.70538 -0.00004 0.00000 -0.01576 -0.01494 1.69043 A5 2.07703 0.00001 0.00000 -0.00010 -0.00086 2.07616 A6 2.10426 0.00000 0.00000 0.00527 0.00489 2.10915 A7 1.73626 -0.00001 0.00000 0.00055 0.00084 1.73710 A8 1.64171 -0.00005 0.00000 0.00243 0.00118 1.64289 A9 2.02337 0.00003 0.00000 0.00043 0.00153 2.02490 A10 1.70437 -0.00004 0.00000 -0.00701 -0.00620 1.69816 A11 2.07716 0.00001 0.00000 -0.00144 -0.00214 2.07502 A12 2.10480 -0.00001 0.00000 0.00103 0.00068 2.10548 A13 1.73630 0.00000 0.00000 0.00086 0.00114 1.73743 A14 1.64078 -0.00005 0.00000 0.00987 0.00863 1.64941 A15 2.02350 0.00004 0.00000 -0.00098 0.00013 2.02363 A16 2.06889 0.00001 0.00000 -0.00130 -0.00069 2.06821 A17 2.09108 0.00001 0.00000 -0.00021 -0.00062 2.09046 A18 2.09706 -0.00003 0.00000 0.00040 0.00010 2.09716 A19 1.54677 -0.00002 0.00000 -0.00848 -0.00891 1.53786 A20 1.86829 0.00001 0.00000 -0.00394 -0.00362 1.86467 A21 1.80298 -0.00020 0.00000 -0.03151 -0.02715 1.77583 A22 2.21821 -0.00001 0.00000 0.00736 0.00867 2.22688 A23 2.02176 0.00005 0.00000 0.02027 0.02371 2.04547 A24 1.90520 0.00006 0.00000 -0.00359 -0.01086 1.89434 A25 1.86719 0.00001 0.00000 0.00593 0.00614 1.87334 A26 1.54528 -0.00001 0.00000 0.00454 0.00401 1.54930 A27 1.80288 -0.00018 0.00000 -0.02954 -0.02500 1.77788 A28 2.21899 -0.00001 0.00000 0.00028 0.00171 2.22070 A29 1.90555 0.00005 0.00000 -0.00702 -0.01386 1.89169 A30 2.02218 0.00006 0.00000 0.01644 0.02008 2.04225 A31 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92233 A32 1.88598 -0.00004 0.00000 0.00012 0.00021 1.88619 A33 1.96894 0.00003 0.00000 -0.00021 -0.00049 1.96845 A34 1.83803 0.00001 0.00000 0.00058 0.00054 1.83857 A35 1.93704 -0.00001 0.00000 -0.00048 -0.00022 1.93682 A36 1.90506 0.00000 0.00000 0.00117 0.00108 1.90615 A37 1.96894 0.00004 0.00000 -0.00011 -0.00042 1.96852 A38 1.92338 0.00000 0.00000 -0.00113 -0.00104 1.92234 A39 1.88580 -0.00004 0.00000 0.00132 0.00142 1.88722 A40 1.93697 -0.00001 0.00000 0.00011 0.00038 1.93735 A41 1.90514 -0.00001 0.00000 0.00043 0.00035 1.90549 A42 1.83817 0.00002 0.00000 -0.00061 -0.00065 1.83752 A43 1.86392 -0.00027 0.00000 -0.01920 -0.04560 1.81832 A44 1.86382 -0.00027 0.00000 -0.01829 -0.04387 1.81995 A45 1.87728 0.00041 0.00000 -0.00750 -0.02901 1.84826 A46 1.91822 -0.00017 0.00000 0.00553 0.01007 1.92829 A47 1.91415 -0.00014 0.00000 -0.00739 -0.00136 1.91279 A48 1.91821 -0.00018 0.00000 0.00557 0.01009 1.92830 A49 1.91385 -0.00014 0.00000 -0.00456 0.00146 1.91532 A50 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 D1 -1.14913 -0.00001 0.00000 -0.00557 -0.00442 -1.15355 D2 -2.98825 0.00002 0.00000 0.00346 0.00393 -2.98432 D3 0.58540 -0.00009 0.00000 -0.01124 -0.01121 0.57419 D4 1.74798 -0.00005 0.00000 -0.00702 -0.00626 1.74172 D5 -0.09114 -0.00002 0.00000 0.00201 0.00208 -0.08906 D6 -2.80068 -0.00014 0.00000 -0.01268 -0.01305 -2.81373 D7 -0.00037 0.00000 0.00000 0.00398 0.00398 0.00361 D8 2.89798 -0.00005 0.00000 -0.00107 -0.00144 2.89654 D9 -2.89834 0.00005 0.00000 0.00538 0.00575 -2.89259 D10 0.00000 0.00000 0.00000 0.00033 0.00033 0.00034 D11 -3.04548 -0.00002 0.00000 0.01276 0.01293 -3.03255 D12 0.99350 0.00000 0.00000 0.00891 0.00772 1.00122 D13 -1.01653 0.00002 0.00000 0.02871 0.03303 -0.98350 D14 -0.92936 -0.00002 0.00000 0.00843 0.00816 -0.92120 D15 3.10962 -0.00001 0.00000 0.00458 0.00296 3.11258 D16 1.09959 0.00001 0.00000 0.02438 0.02826 1.12785 D17 1.11528 0.00000 0.00000 0.00951 0.01014 1.12542 D18 -1.12892 0.00002 0.00000 0.00565 0.00494 -1.12399 D19 -3.13895 0.00004 0.00000 0.02545 0.03024 -3.10871 D20 -0.55536 0.00008 0.00000 0.01520 0.01545 -0.53991 D21 -2.73103 0.00007 0.00000 0.01599 0.01606 -2.71497 D22 1.55233 0.00007 0.00000 0.01657 0.01659 1.56892 D23 1.21493 0.00001 0.00000 -0.00084 -0.00051 1.21442 D24 -0.96074 -0.00001 0.00000 -0.00005 0.00011 -0.96064 D25 -2.96057 0.00000 0.00000 0.00054 0.00064 -2.95993 D26 3.00564 -0.00002 0.00000 0.00110 0.00133 3.00697 D27 0.82997 -0.00003 0.00000 0.00190 0.00195 0.83191 D28 -1.16986 -0.00003 0.00000 0.00248 0.00248 -1.16738 D29 1.14889 0.00000 0.00000 0.00706 0.00595 1.15484 D30 -1.74860 0.00005 0.00000 0.01221 0.01150 -1.73710 D31 2.98748 -0.00001 0.00000 0.00336 0.00290 2.99037 D32 0.08999 0.00003 0.00000 0.00851 0.00844 0.09843 D33 -0.58404 0.00009 0.00000 -0.00052 -0.00057 -0.58461 D34 2.80166 0.00013 0.00000 0.00464 0.00497 2.80663 D35 -0.99462 0.00000 0.00000 -0.00091 0.00030 -0.99433 D36 3.04431 0.00002 0.00000 -0.00414 -0.00438 3.03994 D37 1.01531 -0.00002 0.00000 -0.01963 -0.02382 0.99149 D38 -3.11062 0.00000 0.00000 0.00232 0.00395 -3.10667 D39 0.92832 0.00002 0.00000 -0.00092 -0.00072 0.92760 D40 -1.10068 -0.00002 0.00000 -0.01640 -0.02017 -1.12085 D41 1.12799 -0.00002 0.00000 0.00097 0.00167 1.12966 D42 -1.11626 0.00000 0.00000 -0.00226 -0.00300 -1.11926 D43 3.13793 -0.00004 0.00000 -0.01775 -0.02244 3.11548 D44 2.72835 -0.00007 0.00000 0.00354 0.00350 2.73185 D45 -1.55511 -0.00007 0.00000 0.00373 0.00373 -1.55137 D46 0.55262 -0.00008 0.00000 0.00516 0.00493 0.55754 D47 0.95972 0.00001 0.00000 0.00551 0.00535 0.96507 D48 2.95945 0.00001 0.00000 0.00570 0.00558 2.96503 D49 -1.21601 0.00000 0.00000 0.00713 0.00677 -1.20924 D50 -0.83058 0.00003 0.00000 -0.00035 -0.00041 -0.83099 D51 1.16915 0.00002 0.00000 -0.00016 -0.00018 1.16897 D52 -3.00631 0.00001 0.00000 0.00126 0.00102 -3.00529 D53 0.00065 0.00000 0.00000 -0.00466 -0.00466 -0.00401 D54 1.77060 -0.00001 0.00000 0.00649 0.00669 1.77728 D55 -1.93933 0.00018 0.00000 0.02980 0.02746 -1.91187 D56 -1.77183 0.00003 0.00000 0.00654 0.00631 -1.76553 D57 -0.00189 0.00001 0.00000 0.01769 0.01765 0.01576 D58 2.57137 0.00021 0.00000 0.04099 0.03843 2.60979 D59 1.94112 -0.00019 0.00000 -0.04467 -0.04243 1.89869 D60 -2.57212 -0.00021 0.00000 -0.03352 -0.03109 -2.60320 D61 0.00114 -0.00001 0.00000 -0.01021 -0.01031 -0.00918 D62 2.05916 0.00002 0.00000 0.22274 0.21921 2.27837 D63 -2.56605 -0.00009 0.00000 0.20273 0.20113 -2.36492 D64 0.07573 0.00008 0.00000 0.24390 0.24012 0.31585 D65 -2.05980 -0.00001 0.00000 -0.21742 -0.21412 -2.27392 D66 -0.07752 -0.00006 0.00000 -0.22782 -0.22426 -0.30177 D67 2.56704 0.00009 0.00000 -0.21223 -0.21112 2.35592 D68 0.00161 0.00000 0.00000 -0.01159 -0.01158 -0.00997 D69 2.16983 0.00002 0.00000 -0.01307 -0.01297 2.15685 D70 -2.09501 0.00003 0.00000 -0.01348 -0.01334 -2.10835 D71 -2.16661 -0.00002 0.00000 -0.00963 -0.00971 -2.17633 D72 0.00160 0.00000 0.00000 -0.01111 -0.01111 -0.00950 D73 2.01995 0.00001 0.00000 -0.01152 -0.01148 2.00848 D74 2.09840 -0.00003 0.00000 -0.01076 -0.01089 2.08752 D75 -2.01656 -0.00001 0.00000 -0.01224 -0.01228 -2.02884 D76 0.00179 0.00000 0.00000 -0.01265 -0.01265 -0.01086 D77 -0.12233 -0.00015 0.00000 -0.38139 -0.37921 -0.50155 D78 1.96560 -0.00022 0.00000 -0.37598 -0.37874 1.58686 D79 -2.20271 -0.00014 0.00000 -0.36735 -0.36363 -2.56634 D80 0.12301 0.00014 0.00000 0.37534 0.37322 0.49622 D81 -1.96493 0.00021 0.00000 0.36996 0.37276 -1.59218 D82 2.20357 0.00013 0.00000 0.35950 0.35576 2.55934 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686125 0.001800 NO RMS Displacement 0.100623 0.001200 NO Predicted change in Energy=-4.822058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825073 0.707371 1.539216 2 6 0 -1.128984 1.368278 0.364386 3 6 0 -1.117227 -1.364092 0.361324 4 6 0 -0.820893 -0.703221 1.539385 5 6 0 0.729012 0.691208 -0.820774 6 1 0 0.416880 1.351859 -1.618256 7 6 0 0.722746 -0.691710 -0.819793 8 1 0 0.415715 -1.345627 -1.625305 9 1 0 -0.977880 -2.443131 0.313967 10 1 0 -0.990620 2.447309 0.315531 11 6 0 -2.110431 -0.780023 -0.622939 12 1 0 -1.921782 -1.175371 -1.630230 13 1 0 -3.111846 -1.141496 -0.351623 14 6 0 -2.111234 0.778845 -0.626520 15 1 0 -1.913443 1.170335 -1.633644 16 1 0 -3.116287 1.139873 -0.367659 17 8 0 1.764226 1.129702 0.000269 18 8 0 1.764338 -1.135781 -0.005387 19 6 0 2.609041 -0.004084 0.130473 20 1 0 3.385026 -0.002273 -0.660419 21 1 0 3.070627 -0.005098 1.120008 22 1 0 -0.369822 -1.241474 2.368807 23 1 0 -0.376738 1.247987 2.368690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381805 0.000000 3 C 2.400779 2.732396 0.000000 4 C 1.410598 2.401385 1.382892 0.000000 5 C 2.825773 2.305467 3.005031 3.149125 0.000000 6 H 3.453612 2.514127 3.694402 3.965618 1.081602 7 C 3.149300 3.012429 2.287495 2.819339 1.382933 8 H 3.970963 3.702735 2.509372 3.457911 2.212266 9 H 3.383821 3.814736 1.089030 2.133912 3.745023 10 H 2.133588 1.088963 3.813778 3.384149 2.707806 11 C 2.922225 2.559931 1.515377 2.518820 3.204075 12 H 3.846150 3.328238 2.156204 3.388413 3.341564 13 H 3.496128 3.277709 2.129870 3.002742 4.281483 14 C 2.519867 1.514642 2.560481 2.924490 2.848230 15 H 3.386137 2.155616 3.322224 3.843434 2.805867 16 H 3.012124 2.130125 3.285954 3.507513 3.897812 17 O 3.041577 2.925776 3.827811 3.522971 1.392141 18 O 3.533844 3.844262 2.913764 3.042507 2.252697 19 C 3.779400 3.988850 3.973410 3.773364 2.218741 20 H 4.802803 4.827517 4.813397 4.797939 2.749734 21 H 3.982439 4.482617 4.467727 3.975824 3.120038 22 H 2.166442 3.377104 2.145608 1.086794 3.887946 23 H 1.086876 2.144196 3.376507 2.166156 3.421311 6 7 8 9 10 6 H 0.000000 7 C 2.215236 0.000000 8 H 2.697495 1.082001 0.000000 9 H 4.481159 2.691656 2.628193 0.000000 10 H 2.630703 3.752069 4.486757 4.890457 0.000000 11 C 3.452952 2.841380 2.775979 2.219548 3.542651 12 H 3.443308 2.807893 2.343695 2.505608 4.216261 13 H 4.502564 3.889162 3.756011 2.586711 4.221873 14 C 2.775471 3.198644 3.449119 3.542617 2.219686 15 H 2.337433 3.328521 3.428573 4.210178 2.506301 16 H 3.753957 4.277533 4.498269 4.227921 2.587391 17 O 2.117621 2.252715 3.253955 4.514719 3.069960 18 O 3.256584 1.394765 2.118243 3.054654 4.531150 19 C 3.114836 2.221248 3.113386 4.341500 4.359030 20 H 3.400149 2.754716 3.398884 5.093345 5.108738 21 H 4.047443 3.121988 4.047508 4.794175 4.811986 22 H 4.820886 3.415130 4.071959 2.456844 4.267136 23 H 4.066492 3.890722 4.827713 4.267038 2.455746 11 12 13 14 15 11 C 0.000000 12 H 1.098418 0.000000 13 H 1.098684 1.747064 0.000000 14 C 1.558873 2.205059 2.182774 0.000000 15 H 2.205498 2.345722 2.902465 1.098491 0.000000 16 H 2.182410 2.895044 2.281430 1.098855 1.746562 17 O 4.364448 4.643118 5.390570 3.941466 4.024497 18 O 3.939768 4.028544 4.888464 4.367111 4.636320 19 C 4.841811 5.000035 5.852749 4.844276 4.994420 20 H 5.550347 5.520770 6.603221 5.551591 5.513252 21 H 5.521027 5.818720 6.456010 5.524184 5.814223 22 H 3.491877 4.290134 3.863862 4.010759 4.921300 23 H 4.008537 4.924550 4.537681 3.492829 4.287910 16 17 18 19 20 16 H 0.000000 17 O 4.894372 0.000000 18 O 5.397253 2.265490 0.000000 19 C 5.859706 1.419907 1.418703 0.000000 20 H 6.607365 2.084434 2.083395 1.108000 0.000000 21 H 6.465447 2.061133 2.061880 1.091899 1.807976 22 H 4.549959 3.973237 3.194152 3.926182 4.981035 23 H 3.873554 3.194861 3.987832 3.936011 4.988940 21 22 23 21 H 0.000000 22 H 3.863265 0.000000 23 H 3.874759 2.489471 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839135 -0.713463 1.458925 2 6 0 1.119276 -1.367462 0.274361 3 6 0 1.100970 1.364848 0.285979 4 6 0 0.831611 0.697093 1.466631 5 6 0 -0.765381 -0.688828 -0.866998 6 1 0 -0.468905 -1.344523 -1.674482 7 6 0 -0.762377 0.694077 -0.858850 8 1 0 -0.474295 1.352957 -1.667312 9 1 0 0.958077 2.443770 0.247326 10 1 0 0.982455 -2.446564 0.222795 11 6 0 2.074160 0.788404 -0.722475 12 1 0 1.862954 1.188542 -1.723377 13 1 0 3.080318 1.150943 -0.470841 14 6 0 2.078586 -0.770417 -0.734303 15 1 0 1.860111 -1.157127 -1.738995 16 1 0 3.089827 -1.130293 -0.499014 17 8 0 -1.781654 -1.134181 -0.026220 18 8 0 -1.787265 1.131293 -0.019911 19 6 0 -2.626162 -0.003195 0.128096 20 1 0 -3.418970 -0.002801 -0.645932 21 1 0 -3.066360 -0.008502 1.127316 22 1 0 0.397207 1.229880 2.308387 23 1 0 0.410027 -1.259522 2.294978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697310 0.9967696 0.9246060 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6448452674 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= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003063 -0.000916 -0.001217 Ang= -0.39 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=164758057. 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) = -500.489934746 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.000284462 0.000090331 0.000550178 2 6 0.000228393 0.000298567 -0.000434634 3 6 -0.000119489 -0.000157606 -0.000053290 4 6 -0.000197827 -0.000196950 0.000156939 5 6 -0.003306012 0.001534127 -0.000364743 6 1 0.000104753 -0.000009418 -0.000123075 7 6 -0.001936689 -0.001573349 -0.000727844 8 1 -0.000022716 -0.000050031 0.000013345 9 1 -0.000043433 0.000034638 -0.000128021 10 1 -0.000190318 -0.000001377 -0.000047781 11 6 0.000354801 0.000420679 -0.000004834 12 1 0.000018855 0.000120427 0.000084466 13 1 0.000090029 0.000017116 0.000094019 14 6 0.000042229 -0.000467533 0.000002154 15 1 0.000038880 -0.000124025 0.000100264 16 1 0.000124907 -0.000008548 0.000079708 17 8 0.005228122 0.001854010 -0.001713544 18 8 0.004177761 -0.001980105 -0.001639555 19 6 -0.001612775 0.000217405 0.003274619 20 1 -0.002264665 0.000077251 0.000289245 21 1 -0.000706832 -0.000103997 0.000673625 22 1 0.000163078 0.000013847 -0.000046918 23 1 0.000113410 -0.000005458 -0.000034321 ------------------------------------------------------------------- Cartesian Forces: Max 0.005228122 RMS 0.001198454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668179 RMS 0.000558741 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03481 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18960 Eigenvalues --- 0.22673 0.25199 0.25516 0.25888 0.28334 Eigenvalues --- 0.28656 0.29879 0.30408 0.31509 0.31779 Eigenvalues --- 0.31910 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36916 0.38790 0.39040 Eigenvalues --- 0.41434 0.41521 0.43837 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56239 -0.56137 -0.17509 0.17470 -0.15566 D63 R13 D3 D33 D46 1 0.15492 0.12353 0.11777 -0.11775 0.11203 RFO step: Lambda0=9.813733353D-06 Lambda=-1.71210372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05530100 RMS(Int)= 0.00369866 Iteration 2 RMS(Cart)= 0.00444736 RMS(Int)= 0.00122800 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00122799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00057 0.00000 0.00184 0.00168 2.61291 R2 2.66564 0.00053 0.00000 0.00266 0.00231 2.66796 R3 2.05390 0.00002 0.00000 0.00039 0.00039 2.05429 R4 4.35670 -0.00020 0.00000 -0.00065 -0.00078 4.35592 R5 2.05784 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R6 2.86226 -0.00015 0.00000 -0.00054 -0.00026 2.86200 R7 2.61329 0.00030 0.00000 -0.00007 -0.00025 2.61304 R8 4.32274 -0.00022 0.00000 0.02628 0.02618 4.34892 R9 2.05797 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R10 2.86365 -0.00025 0.00000 -0.00184 -0.00155 2.86210 R11 2.05374 0.00003 0.00000 0.00054 0.00054 2.05428 R12 2.04393 0.00005 0.00000 -0.00050 -0.00050 2.04343 R13 2.61336 0.00205 0.00000 0.00147 0.00127 2.61464 R14 2.63076 0.00267 0.00000 0.00349 0.00347 2.63424 R15 2.04468 0.00003 0.00000 -0.00111 -0.00111 2.04358 R16 2.63572 0.00208 0.00000 -0.00152 -0.00137 2.63435 R17 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R18 2.07621 -0.00006 0.00000 0.00009 0.00009 2.07630 R19 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R20 2.07585 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R21 2.07653 -0.00010 0.00000 -0.00025 -0.00025 2.07629 R22 2.68324 -0.00060 0.00000 0.00157 0.00134 2.68458 R23 2.68096 -0.00028 0.00000 0.00412 0.00404 2.68500 R24 2.09382 -0.00179 0.00000 -0.00758 -0.00758 2.08624 R25 2.06339 0.00031 0.00000 0.00360 0.00360 2.06699 A1 2.07036 -0.00004 0.00000 -0.00127 -0.00106 2.06930 A2 2.09634 0.00000 0.00000 0.00018 0.00008 2.09641 A3 2.08988 0.00003 0.00000 0.00036 0.00022 2.09010 A4 1.69043 0.00018 0.00000 0.00725 0.00752 1.69795 A5 2.07616 0.00013 0.00000 0.00180 0.00155 2.07771 A6 2.10915 -0.00028 0.00000 -0.00239 -0.00250 2.10665 A7 1.73710 -0.00001 0.00000 -0.00064 -0.00055 1.73655 A8 1.64289 -0.00013 0.00000 -0.00091 -0.00132 1.64157 A9 2.02490 0.00013 0.00000 -0.00185 -0.00149 2.02341 A10 1.69816 0.00020 0.00000 0.00129 0.00157 1.69974 A11 2.07502 0.00012 0.00000 0.00274 0.00250 2.07753 A12 2.10548 -0.00023 0.00000 -0.00022 -0.00033 2.10515 A13 1.73743 -0.00010 0.00000 -0.00188 -0.00180 1.73564 A14 1.64941 -0.00013 0.00000 -0.00458 -0.00498 1.64442 A15 2.02363 0.00012 0.00000 -0.00044 -0.00009 2.02354 A16 2.06821 0.00006 0.00000 0.00050 0.00070 2.06890 A17 2.09046 -0.00002 0.00000 -0.00024 -0.00037 2.09009 A18 2.09716 -0.00003 0.00000 -0.00033 -0.00042 2.09674 A19 1.53786 0.00033 0.00000 0.00695 0.00677 1.54464 A20 1.86467 -0.00009 0.00000 0.00275 0.00286 1.86753 A21 1.77583 0.00034 0.00000 0.01128 0.01259 1.78842 A22 2.22688 -0.00023 0.00000 -0.00572 -0.00527 2.22161 A23 2.04547 0.00012 0.00000 -0.01509 -0.01394 2.03154 A24 1.89434 -0.00017 0.00000 0.00942 0.00710 1.90143 A25 1.87334 -0.00014 0.00000 -0.00449 -0.00443 1.86890 A26 1.54930 0.00028 0.00000 -0.00193 -0.00215 1.54715 A27 1.77788 0.00015 0.00000 0.00734 0.00879 1.78668 A28 2.22070 -0.00020 0.00000 -0.00077 -0.00026 2.22044 A29 1.89169 0.00000 0.00000 0.01204 0.00987 1.90156 A30 2.04225 0.00005 0.00000 -0.01220 -0.01104 2.03122 A31 1.92233 -0.00004 0.00000 0.00080 0.00082 1.92316 A32 1.88619 -0.00016 0.00000 -0.00109 -0.00106 1.88513 A33 1.96845 0.00029 0.00000 0.00122 0.00113 1.96958 A34 1.83857 0.00009 0.00000 -0.00008 -0.00009 1.83848 A35 1.93682 -0.00010 0.00000 -0.00037 -0.00029 1.93653 A36 1.90615 -0.00009 0.00000 -0.00061 -0.00065 1.90550 A37 1.96852 0.00022 0.00000 0.00109 0.00098 1.96950 A38 1.92234 -0.00004 0.00000 0.00021 0.00024 1.92258 A39 1.88722 -0.00013 0.00000 -0.00127 -0.00124 1.88598 A40 1.93735 -0.00008 0.00000 -0.00073 -0.00064 1.93671 A41 1.90549 -0.00006 0.00000 0.00008 0.00006 1.90555 A42 1.83752 0.00008 0.00000 0.00056 0.00054 1.83807 A43 1.81832 -0.00057 0.00000 0.03858 0.03005 1.84837 A44 1.81995 -0.00053 0.00000 0.03641 0.02826 1.84821 A45 1.84826 0.00237 0.00000 0.03157 0.02489 1.87315 A46 1.92829 -0.00168 0.00000 -0.01582 -0.01417 1.91413 A47 1.91279 -0.00007 0.00000 0.00040 0.00202 1.91481 A48 1.92830 -0.00161 0.00000 -0.01542 -0.01378 1.91452 A49 1.91532 -0.00018 0.00000 -0.00258 -0.00099 1.91433 A50 1.92925 0.00120 0.00000 0.00289 0.00273 1.93198 D1 -1.15355 0.00003 0.00000 0.00162 0.00200 -1.15155 D2 -2.98432 -0.00010 0.00000 -0.00250 -0.00235 -2.98667 D3 0.57419 -0.00007 0.00000 0.00455 0.00456 0.57875 D4 1.74172 0.00000 0.00000 -0.00166 -0.00141 1.74031 D5 -0.08906 -0.00013 0.00000 -0.00578 -0.00576 -0.09482 D6 -2.81373 -0.00010 0.00000 0.00127 0.00115 -2.81258 D7 0.00361 -0.00004 0.00000 -0.00384 -0.00384 -0.00023 D8 2.89654 -0.00004 0.00000 -0.00421 -0.00434 2.89220 D9 -2.89259 -0.00001 0.00000 -0.00054 -0.00042 -2.89301 D10 0.00034 -0.00001 0.00000 -0.00092 -0.00092 -0.00058 D11 -3.03255 -0.00022 0.00000 -0.00601 -0.00592 -3.03847 D12 1.00122 -0.00007 0.00000 -0.00300 -0.00338 0.99784 D13 -0.98350 0.00000 0.00000 -0.01915 -0.01772 -1.00122 D14 -0.92120 -0.00004 0.00000 -0.00234 -0.00241 -0.92361 D15 3.11258 0.00011 0.00000 0.00067 0.00013 3.11270 D16 1.12785 0.00018 0.00000 -0.01549 -0.01421 1.11364 D17 1.12542 0.00006 0.00000 -0.00456 -0.00433 1.12109 D18 -1.12399 0.00021 0.00000 -0.00155 -0.00179 -1.12578 D19 -3.10871 0.00028 0.00000 -0.01770 -0.01613 -3.12484 D20 -0.53991 0.00002 0.00000 -0.00519 -0.00511 -0.54503 D21 -2.71497 -0.00001 0.00000 -0.00519 -0.00518 -2.72014 D22 1.56892 -0.00001 0.00000 -0.00527 -0.00527 1.56366 D23 1.21442 0.00010 0.00000 0.00235 0.00246 1.21688 D24 -0.96064 0.00008 0.00000 0.00234 0.00240 -0.95824 D25 -2.95993 0.00008 0.00000 0.00227 0.00231 -2.95762 D26 3.00697 0.00004 0.00000 0.00082 0.00089 3.00786 D27 0.83191 0.00002 0.00000 0.00082 0.00083 0.83274 D28 -1.16738 0.00002 0.00000 0.00074 0.00074 -1.16664 D29 1.15484 0.00005 0.00000 -0.00154 -0.00189 1.15295 D30 -1.73710 0.00005 0.00000 -0.00118 -0.00140 -1.73850 D31 2.99037 0.00008 0.00000 -0.00219 -0.00234 2.98803 D32 0.09843 0.00008 0.00000 -0.00183 -0.00185 0.09658 D33 -0.58461 0.00013 0.00000 0.00313 0.00311 -0.58150 D34 2.80663 0.00013 0.00000 0.00349 0.00360 2.81023 D35 -0.99433 0.00003 0.00000 -0.00067 -0.00028 -0.99461 D36 3.03994 0.00017 0.00000 0.00190 0.00178 3.04172 D37 0.99149 0.00005 0.00000 0.01423 0.01286 1.00435 D38 -3.10667 -0.00012 0.00000 -0.00341 -0.00287 -3.10954 D39 0.92760 0.00002 0.00000 -0.00084 -0.00081 0.92679 D40 -1.12085 -0.00011 0.00000 0.01148 0.01027 -1.11058 D41 1.12966 -0.00020 0.00000 -0.00158 -0.00134 1.12832 D42 -1.11926 -0.00005 0.00000 0.00099 0.00073 -1.11853 D43 3.11548 -0.00018 0.00000 0.01332 0.01181 3.12729 D44 2.73185 0.00000 0.00000 -0.00200 -0.00201 2.72985 D45 -1.55137 0.00000 0.00000 -0.00228 -0.00227 -1.55364 D46 0.55754 -0.00004 0.00000 -0.00302 -0.00310 0.55445 D47 0.96507 -0.00011 0.00000 -0.00065 -0.00072 0.96435 D48 2.96503 -0.00011 0.00000 -0.00093 -0.00098 2.96405 D49 -1.20924 -0.00015 0.00000 -0.00167 -0.00180 -1.21104 D50 -0.83099 0.00005 0.00000 0.00392 0.00390 -0.82708 D51 1.16897 0.00005 0.00000 0.00365 0.00364 1.17261 D52 -3.00529 0.00000 0.00000 0.00290 0.00281 -3.00248 D53 -0.00401 -0.00001 0.00000 0.00207 0.00207 -0.00194 D54 1.77728 0.00016 0.00000 -0.00468 -0.00467 1.77261 D55 -1.91187 -0.00012 0.00000 -0.00965 -0.01038 -1.92225 D56 -1.76553 -0.00027 0.00000 -0.00696 -0.00699 -1.77252 D57 0.01576 -0.00011 0.00000 -0.01371 -0.01373 0.00203 D58 2.60979 -0.00038 0.00000 -0.01867 -0.01944 2.59036 D59 1.89869 0.00027 0.00000 0.02031 0.02097 1.91966 D60 -2.60320 0.00043 0.00000 0.01356 0.01423 -2.58898 D61 -0.00918 0.00016 0.00000 0.00859 0.00853 -0.00065 D62 2.27837 -0.00146 0.00000 -0.12003 -0.12093 2.15744 D63 -2.36492 -0.00087 0.00000 -0.10975 -0.11009 -2.47501 D64 0.31585 -0.00146 0.00000 -0.13158 -0.13256 0.18329 D65 -2.27392 0.00133 0.00000 0.11596 0.11676 -2.15716 D66 -0.30177 0.00124 0.00000 0.11870 0.11955 -0.18222 D67 2.35592 0.00091 0.00000 0.11738 0.11748 2.47340 D68 -0.00997 0.00002 0.00000 0.00404 0.00404 -0.00592 D69 2.15685 0.00007 0.00000 0.00457 0.00460 2.16146 D70 -2.10835 0.00008 0.00000 0.00489 0.00493 -2.10342 D71 -2.17633 -0.00006 0.00000 0.00236 0.00233 -2.17400 D72 -0.00950 -0.00002 0.00000 0.00289 0.00289 -0.00662 D73 2.00848 0.00000 0.00000 0.00320 0.00322 2.01170 D74 2.08752 -0.00006 0.00000 0.00303 0.00299 2.09051 D75 -2.02884 -0.00001 0.00000 0.00356 0.00355 -2.02530 D76 -0.01086 0.00001 0.00000 0.00388 0.00388 -0.00699 D77 -0.50155 0.00149 0.00000 0.20671 0.20702 -0.29452 D78 1.58686 0.00007 0.00000 0.19839 0.19738 1.78424 D79 -2.56634 0.00042 0.00000 0.19193 0.19292 -2.37343 D80 0.49622 -0.00136 0.00000 -0.20183 -0.20211 0.29411 D81 -1.59218 0.00011 0.00000 -0.19325 -0.19222 -1.78439 D82 2.55934 -0.00022 0.00000 -0.18500 -0.18602 2.37332 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360477 0.001800 NO RMS Displacement 0.055212 0.001200 NO Predicted change in Energy=-1.126804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788242 0.706569 1.530115 2 6 0 -1.111236 1.367222 0.359197 3 6 0 -1.107198 -1.366311 0.358750 4 6 0 -0.785974 -0.705251 1.530007 5 6 0 0.717534 0.692526 -0.871112 6 1 0 0.389237 1.348320 -1.665750 7 6 0 0.716492 -0.691080 -0.871867 8 1 0 0.388509 -1.344550 -1.668650 9 1 0 -0.968970 -2.445094 0.305819 10 1 0 -0.975208 2.446290 0.306255 11 6 0 -2.116270 -0.779533 -0.606314 12 1 0 -1.948014 -1.174454 -1.617195 13 1 0 -3.113016 -1.139254 -0.315959 14 6 0 -2.115307 0.777922 -0.609458 15 1 0 -1.939879 1.168747 -1.620775 16 1 0 -3.113584 1.140079 -0.327534 17 8 0 1.784746 1.143848 -0.096167 18 8 0 1.783526 -1.145039 -0.098107 19 6 0 2.581026 -0.001113 0.174309 20 1 0 3.467903 -0.000738 -0.483142 21 1 0 2.879871 -0.002433 1.226495 22 1 0 -0.318059 -1.244039 2.350068 23 1 0 -0.322537 1.246753 2.350525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382692 0.000000 3 C 2.402220 2.733536 0.000000 4 C 1.411822 2.402444 1.382761 0.000000 5 C 2.834334 2.305054 3.013473 3.159065 0.000000 6 H 3.465812 2.520354 3.702315 3.976322 1.081338 7 C 3.160247 3.015412 2.301348 2.833126 1.383607 8 H 3.977930 3.703391 2.519517 3.466918 2.212239 9 H 3.385933 3.815343 1.088890 2.135224 3.751550 10 H 2.135280 1.088896 3.815247 3.386088 2.706890 11 C 2.921727 2.559465 1.514557 2.517752 3.204297 12 H 3.845632 3.326626 2.155955 3.387532 3.338773 13 H 3.495658 3.278015 2.128401 3.001845 4.282140 14 C 2.518723 1.514505 2.559579 2.923052 2.846180 15 H 3.386441 2.155534 3.322408 3.843278 2.801896 16 H 3.007658 2.128988 3.283072 3.503351 3.895285 17 O 3.075105 2.940062 3.856318 3.559805 1.393977 18 O 3.562801 3.860081 2.934956 3.073516 2.260647 19 C 3.700134 3.941995 3.937104 3.697353 2.246474 20 H 4.761119 4.852768 4.848208 4.758632 2.862807 21 H 3.748322 4.307794 4.302309 3.744929 3.091702 22 H 2.167549 3.378074 2.145469 1.087078 3.898556 23 H 1.087084 2.145215 3.378012 2.167566 3.430432 6 7 8 9 10 6 H 0.000000 7 C 2.212802 0.000000 8 H 2.692871 1.081415 0.000000 9 H 4.485732 2.702645 2.636754 0.000000 10 H 2.637433 3.754052 4.486696 4.891389 0.000000 11 C 3.453654 2.846556 2.778798 2.218643 3.541291 12 H 3.439402 2.808693 2.343272 2.504204 4.213764 13 H 4.502858 3.895513 3.759334 2.586263 4.220605 14 C 2.777381 3.200923 3.449038 3.541137 2.218515 15 H 2.336461 3.328081 3.426418 4.208832 2.505225 16 H 3.755521 4.280061 4.498514 4.225396 2.584672 17 O 2.110176 2.260495 3.257960 4.541481 3.078253 18 O 3.258586 1.394039 2.110090 3.070754 4.546621 19 C 3.163973 2.246559 3.163614 4.311938 4.319027 20 H 3.563243 2.863205 3.562853 5.126712 5.133451 21 H 4.048811 3.091531 4.048459 4.650571 4.658832 22 H 4.831913 3.428838 4.081597 2.458694 4.269373 23 H 4.080123 3.901101 4.834688 4.269477 2.458437 11 12 13 14 15 11 C 0.000000 12 H 1.098250 0.000000 13 H 1.098730 1.746907 0.000000 14 C 1.557458 2.203473 2.181084 0.000000 15 H 2.203642 2.343218 2.899252 1.098309 0.000000 16 H 2.181115 2.894623 2.279363 1.098725 1.746676 17 O 4.379220 4.649898 5.408228 3.950668 4.024658 18 O 3.949719 4.029006 4.901389 4.377231 4.640675 19 C 4.824925 5.009833 5.827336 4.824596 5.002947 20 H 5.639564 5.656487 6.680768 5.638661 5.648540 21 H 5.378150 5.724393 6.291758 5.378798 5.719142 22 H 3.491350 4.289613 3.863996 4.009641 4.921324 23 H 4.008268 4.924147 4.537614 3.492180 4.288718 16 17 18 19 20 16 H 0.000000 17 O 4.903792 0.000000 18 O 5.408889 2.288888 0.000000 19 C 5.829472 1.420618 1.420839 0.000000 20 H 6.681440 2.071918 2.072390 1.103989 0.000000 21 H 6.296176 2.064629 2.064483 1.093803 1.807939 22 H 4.546266 4.013460 3.228006 3.831904 4.889415 23 H 3.869537 3.230718 4.018951 3.837156 4.894215 21 22 23 21 H 0.000000 22 H 3.609814 0.000000 23 H 3.616535 2.490796 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818789 -0.707507 1.466503 2 6 0 1.107508 -1.367060 0.286050 3 6 0 1.102343 1.366471 0.287999 4 6 0 0.815943 0.704311 1.467637 5 6 0 -0.756898 -0.692146 -0.889431 6 1 0 -0.451824 -1.347146 -1.693917 7 6 0 -0.756444 0.691460 -0.889064 8 1 0 -0.452282 1.345726 -1.694595 9 1 0 0.962178 2.445237 0.240049 10 1 0 0.970423 -2.446143 0.236230 11 6 0 2.082861 0.780921 -0.706787 12 1 0 1.884814 1.176599 -1.711959 13 1 0 3.087561 1.140835 -0.445545 14 6 0 2.082442 -0.776531 -0.711197 15 1 0 1.877533 -1.166602 -1.717248 16 1 0 3.088720 -1.138487 -0.459030 17 8 0 -1.800694 -1.144565 -0.083838 18 8 0 -1.800467 1.144323 -0.083907 19 6 0 -2.589151 -0.000171 0.210872 20 1 0 -3.494962 -0.000391 -0.420236 21 1 0 -2.856950 0.000157 1.271385 22 1 0 0.372106 1.242224 2.301541 23 1 0 0.377613 -1.248565 2.299793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522207 0.9973059 0.9259811 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 648.8380093183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002200 0.001347 0.000854 Ang= 0.31 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=164758057. 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) = -500.490576885 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 0.000032729 -0.000077524 -0.000137665 2 6 0.000076830 -0.000103084 0.000098951 3 6 -0.000004493 0.000074052 0.000115547 4 6 0.000084032 0.000093448 -0.000088632 5 6 0.000960331 -0.000336521 0.000373615 6 1 -0.000055285 0.000004547 0.000043553 7 6 0.000807668 0.000327650 0.000286469 8 1 -0.000091507 -0.000012484 0.000067611 9 1 0.000034253 -0.000007669 0.000037770 10 1 0.000027849 0.000006636 0.000053335 11 6 -0.000036002 -0.000066940 -0.000005284 12 1 0.000014142 -0.000020112 -0.000018072 13 1 -0.000009161 -0.000006709 -0.000035558 14 6 -0.000030287 0.000073406 -0.000002320 15 1 -0.000009085 0.000017921 -0.000018835 16 1 -0.000007513 0.000006180 -0.000010332 17 8 -0.001041764 -0.000067320 0.000149460 18 8 -0.000824933 0.000203165 0.000143298 19 6 -0.000277141 -0.000109864 -0.001219040 20 1 0.000598996 -0.000028551 0.000270442 21 1 -0.000225605 0.000028707 -0.000128404 22 1 -0.000010303 0.000006209 0.000009860 23 1 -0.000013751 -0.000005144 0.000014232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219040 RMS 0.000296904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959720 RMS 0.000149869 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00190 0.00405 0.00442 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18981 Eigenvalues --- 0.23124 0.25513 0.25779 0.25890 0.28657 Eigenvalues --- 0.29152 0.29884 0.30411 0.31511 0.31911 Eigenvalues --- 0.31964 0.32745 0.33964 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39082 Eigenvalues --- 0.41529 0.41591 0.43841 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56245 0.56133 -0.17447 0.17442 0.15656 D63 R13 D33 D3 D46 1 -0.15618 -0.12390 0.11774 -0.11756 -0.11208 RFO step: Lambda0=5.681893600D-07 Lambda=-2.08755548D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528793 RMS(Int)= 0.00001846 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 -0.00012 0.00000 0.00067 0.00067 2.61358 R2 2.66796 -0.00015 0.00000 -0.00074 -0.00073 2.66722 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R4 4.35592 -0.00004 0.00000 -0.01570 -0.01570 4.34022 R5 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R6 2.86200 0.00002 0.00000 0.00066 0.00066 2.86266 R7 2.61304 -0.00008 0.00000 -0.00047 -0.00047 2.61257 R8 4.34892 -0.00003 0.00000 0.00915 0.00915 4.35807 R9 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R10 2.86210 0.00002 0.00000 -0.00024 -0.00024 2.86186 R11 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R12 2.04343 -0.00001 0.00000 0.00030 0.00030 2.04373 R13 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R14 2.63424 -0.00096 0.00000 -0.00142 -0.00142 2.63281 R15 2.04358 -0.00001 0.00000 -0.00025 -0.00025 2.04332 R16 2.63435 -0.00086 0.00000 -0.00407 -0.00407 2.63028 R17 2.07539 0.00002 0.00000 0.00023 0.00023 2.07562 R18 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 R19 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R20 2.07550 0.00002 0.00000 -0.00004 -0.00004 2.07546 R21 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R22 2.68458 -0.00008 0.00000 -0.00056 -0.00056 2.68402 R23 2.68500 -0.00022 0.00000 -0.00005 -0.00005 2.68495 R24 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 R25 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06654 A1 2.06930 0.00001 0.00000 -0.00100 -0.00100 2.06830 A2 2.09641 0.00000 0.00000 0.00066 0.00066 2.09708 A3 2.09010 -0.00001 0.00000 0.00035 0.00035 2.09045 A4 1.69795 -0.00006 0.00000 0.00326 0.00326 1.70121 A5 2.07771 -0.00002 0.00000 -0.00089 -0.00089 2.07682 A6 2.10665 0.00005 0.00000 -0.00207 -0.00209 2.10456 A7 1.73655 0.00001 0.00000 -0.00060 -0.00060 1.73596 A8 1.64157 0.00005 0.00000 0.00439 0.00440 1.64597 A9 2.02341 -0.00002 0.00000 0.00003 0.00003 2.02344 A10 1.69974 -0.00007 0.00000 -0.00289 -0.00288 1.69685 A11 2.07753 -0.00002 0.00000 -0.00022 -0.00023 2.07730 A12 2.10515 0.00006 0.00000 0.00216 0.00214 2.10729 A13 1.73564 0.00001 0.00000 0.00036 0.00036 1.73600 A14 1.64442 0.00004 0.00000 -0.00292 -0.00292 1.64151 A15 2.02354 -0.00003 0.00000 0.00037 0.00037 2.02391 A16 2.06890 0.00000 0.00000 0.00062 0.00062 2.06952 A17 2.09009 -0.00001 0.00000 0.00005 0.00006 2.09014 A18 2.09674 0.00001 0.00000 -0.00027 -0.00027 2.09647 A19 1.54464 0.00001 0.00000 0.00401 0.00402 1.54866 A20 1.86753 0.00000 0.00000 0.00307 0.00306 1.87059 A21 1.78842 -0.00025 0.00000 -0.00204 -0.00203 1.78639 A22 2.22161 0.00000 0.00000 -0.00255 -0.00256 2.21905 A23 2.03154 -0.00006 0.00000 -0.00023 -0.00023 2.03131 A24 1.90143 0.00016 0.00000 -0.00022 -0.00022 1.90121 A25 1.86890 0.00002 0.00000 -0.00286 -0.00287 1.86604 A26 1.54715 -0.00001 0.00000 -0.00507 -0.00507 1.54208 A27 1.78668 -0.00023 0.00000 -0.00077 -0.00077 1.78591 A28 2.22044 0.00002 0.00000 0.00211 0.00209 2.22253 A29 1.90156 0.00011 0.00000 0.00090 0.00089 1.90244 A30 2.03122 -0.00003 0.00000 0.00190 0.00188 2.03310 A31 1.92316 0.00001 0.00000 -0.00053 -0.00052 1.92264 A32 1.88513 0.00003 0.00000 0.00137 0.00138 1.88651 A33 1.96958 -0.00006 0.00000 -0.00046 -0.00049 1.96910 A34 1.83848 -0.00002 0.00000 -0.00061 -0.00061 1.83786 A35 1.93653 0.00003 0.00000 0.00036 0.00036 1.93690 A36 1.90550 0.00001 0.00000 -0.00011 -0.00010 1.90541 A37 1.96950 -0.00004 0.00000 -0.00027 -0.00030 1.96920 A38 1.92258 0.00001 0.00000 0.00039 0.00040 1.92298 A39 1.88598 0.00002 0.00000 -0.00062 -0.00061 1.88537 A40 1.93671 0.00002 0.00000 -0.00016 -0.00015 1.93656 A41 1.90555 0.00001 0.00000 0.00015 0.00016 1.90571 A42 1.83807 -0.00001 0.00000 0.00055 0.00054 1.83861 A43 1.84837 -0.00022 0.00000 -0.00062 -0.00062 1.84775 A44 1.84821 -0.00019 0.00000 -0.00091 -0.00092 1.84729 A45 1.87315 0.00002 0.00000 -0.00002 -0.00002 1.87313 A46 1.91413 0.00039 0.00000 0.00394 0.00393 1.91806 A47 1.91481 -0.00029 0.00000 -0.00217 -0.00217 1.91263 A48 1.91452 0.00034 0.00000 0.00358 0.00358 1.91810 A49 1.91433 -0.00025 0.00000 -0.00294 -0.00295 1.91138 A50 1.93198 -0.00020 0.00000 -0.00231 -0.00231 1.92967 D1 -1.15155 -0.00003 0.00000 -0.00107 -0.00107 -1.15262 D2 -2.98667 0.00001 0.00000 -0.00211 -0.00211 -2.98878 D3 0.57875 0.00000 0.00000 0.00569 0.00568 0.58444 D4 1.74031 -0.00002 0.00000 -0.00098 -0.00098 1.73933 D5 -0.09482 0.00002 0.00000 -0.00201 -0.00201 -0.09683 D6 -2.81258 0.00001 0.00000 0.00578 0.00578 -2.80680 D7 -0.00023 -0.00001 0.00000 -0.00111 -0.00111 -0.00133 D8 2.89220 0.00001 0.00000 0.00067 0.00067 2.89287 D9 -2.89301 -0.00002 0.00000 -0.00124 -0.00124 -2.89425 D10 -0.00058 0.00000 0.00000 0.00053 0.00053 -0.00005 D11 -3.03847 0.00003 0.00000 -0.00496 -0.00496 -3.04343 D12 0.99784 0.00003 0.00000 -0.00438 -0.00439 0.99345 D13 -1.00122 -0.00005 0.00000 -0.00442 -0.00442 -1.00564 D14 -0.92361 -0.00001 0.00000 -0.00515 -0.00514 -0.92875 D15 3.11270 -0.00001 0.00000 -0.00457 -0.00458 3.10813 D16 1.11364 -0.00009 0.00000 -0.00461 -0.00461 1.10903 D17 1.12109 -0.00002 0.00000 -0.00423 -0.00423 1.11687 D18 -1.12578 -0.00003 0.00000 -0.00365 -0.00366 -1.12944 D19 -3.12484 -0.00010 0.00000 -0.00369 -0.00369 -3.12853 D20 -0.54503 0.00001 0.00000 -0.01288 -0.01288 -0.55791 D21 -2.72014 0.00001 0.00000 -0.01278 -0.01277 -2.73292 D22 1.56366 0.00001 0.00000 -0.01329 -0.01329 1.55037 D23 1.21688 -0.00002 0.00000 -0.00672 -0.00672 1.21016 D24 -0.95824 -0.00002 0.00000 -0.00661 -0.00661 -0.96485 D25 -2.95762 -0.00002 0.00000 -0.00712 -0.00713 -2.96474 D26 3.00786 0.00001 0.00000 -0.00513 -0.00513 3.00274 D27 0.83274 0.00001 0.00000 -0.00502 -0.00502 0.82773 D28 -1.16664 0.00001 0.00000 -0.00553 -0.00553 -1.17217 D29 1.15295 0.00002 0.00000 -0.00141 -0.00141 1.15154 D30 -1.73850 0.00001 0.00000 -0.00324 -0.00324 -1.74175 D31 2.98803 -0.00001 0.00000 -0.00281 -0.00281 2.98522 D32 0.09658 -0.00002 0.00000 -0.00464 -0.00464 0.09194 D33 -0.58150 0.00001 0.00000 0.00335 0.00335 -0.57815 D34 2.81023 -0.00001 0.00000 0.00152 0.00152 2.81176 D35 -0.99461 -0.00001 0.00000 -0.00457 -0.00456 -0.99917 D36 3.04172 -0.00003 0.00000 -0.00430 -0.00430 3.03742 D37 1.00435 0.00002 0.00000 -0.00500 -0.00500 0.99935 D38 -3.10954 0.00003 0.00000 -0.00364 -0.00363 -3.11317 D39 0.92679 0.00001 0.00000 -0.00337 -0.00337 0.92342 D40 -1.11058 0.00006 0.00000 -0.00407 -0.00407 -1.11465 D41 1.12832 0.00004 0.00000 -0.00342 -0.00342 1.12490 D42 -1.11853 0.00002 0.00000 -0.00316 -0.00316 -1.12169 D43 3.12729 0.00008 0.00000 -0.00386 -0.00386 3.12343 D44 2.72985 -0.00002 0.00000 -0.01105 -0.01105 2.71879 D45 -1.55364 -0.00002 0.00000 -0.01129 -0.01129 -1.56493 D46 0.55445 -0.00002 0.00000 -0.01077 -0.01077 0.54368 D47 0.96435 0.00002 0.00000 -0.00626 -0.00626 0.95809 D48 2.96405 0.00002 0.00000 -0.00650 -0.00650 2.95755 D49 -1.21104 0.00002 0.00000 -0.00598 -0.00598 -1.21702 D50 -0.82708 0.00000 0.00000 -0.00523 -0.00523 -0.83232 D51 1.17261 0.00000 0.00000 -0.00547 -0.00547 1.16714 D52 -3.00248 0.00000 0.00000 -0.00496 -0.00495 -3.00743 D53 -0.00194 0.00000 0.00000 0.00526 0.00526 0.00332 D54 1.77261 0.00001 0.00000 -0.00295 -0.00296 1.76965 D55 -1.92225 0.00020 0.00000 0.00711 0.00711 -1.91514 D56 -1.77252 -0.00002 0.00000 -0.00150 -0.00149 -1.77401 D57 0.00203 -0.00001 0.00000 -0.00971 -0.00971 -0.00768 D58 2.59036 0.00018 0.00000 0.00035 0.00036 2.59071 D59 1.91966 -0.00022 0.00000 0.00429 0.00429 1.92395 D60 -2.58898 -0.00020 0.00000 -0.00392 -0.00393 -2.59291 D61 -0.00065 -0.00002 0.00000 0.00613 0.00614 0.00549 D62 2.15744 0.00015 0.00000 -0.00090 -0.00090 2.15653 D63 -2.47501 0.00002 0.00000 0.00259 0.00260 -2.47241 D64 0.18329 0.00020 0.00000 -0.00332 -0.00331 0.17997 D65 -2.15716 -0.00014 0.00000 -0.00309 -0.00308 -2.16024 D66 -0.18222 -0.00018 0.00000 -0.00632 -0.00633 -0.18855 D67 2.47340 -0.00001 0.00000 0.00263 0.00263 2.47603 D68 -0.00592 0.00001 0.00000 0.01443 0.01443 0.00851 D69 2.16146 0.00000 0.00000 0.01463 0.01462 2.17608 D70 -2.10342 0.00000 0.00000 0.01529 0.01529 -2.08813 D71 -2.17400 0.00002 0.00000 0.01520 0.01520 -2.15879 D72 -0.00662 0.00001 0.00000 0.01539 0.01539 0.00878 D73 2.01170 0.00001 0.00000 0.01605 0.01606 2.02776 D74 2.09051 0.00002 0.00000 0.01580 0.01580 2.10630 D75 -2.02530 0.00001 0.00000 0.01599 0.01599 -2.00931 D76 -0.00699 0.00001 0.00000 0.01665 0.01665 0.00967 D77 -0.29452 -0.00031 0.00000 -0.00059 -0.00059 -0.29512 D78 1.78424 0.00032 0.00000 0.00588 0.00589 1.79012 D79 -2.37343 0.00014 0.00000 0.00415 0.00415 -2.36927 D80 0.29411 0.00030 0.00000 0.00426 0.00426 0.29837 D81 -1.78439 -0.00036 0.00000 -0.00244 -0.00245 -1.78684 D82 2.37332 -0.00018 0.00000 0.00001 0.00002 2.37333 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.025731 0.001800 NO RMS Displacement 0.005288 0.001200 NO Predicted change in Energy=-1.020486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783979 0.705219 1.529137 2 6 0 -1.104195 1.365327 0.356729 3 6 0 -1.111182 -1.367399 0.359803 4 6 0 -0.786956 -0.706211 1.529867 5 6 0 0.714986 0.690726 -0.872313 6 1 0 0.386880 1.342179 -1.670803 7 6 0 0.718597 -0.692655 -0.871111 8 1 0 0.388731 -1.350073 -1.663675 9 1 0 -0.974237 -2.446396 0.307410 10 1 0 -0.965959 2.444154 0.303751 11 6 0 -2.115055 -0.778693 -0.609305 12 1 0 -1.939297 -1.169839 -1.620510 13 1 0 -3.113610 -1.140606 -0.327910 14 6 0 -2.115892 0.778954 -0.606299 15 1 0 -1.949422 1.173807 -1.617543 16 1 0 -3.111886 1.138979 -0.313918 17 8 0 1.781666 1.146195 -0.100422 18 8 0 1.781911 -1.142404 -0.093659 19 6 0 2.578988 0.003085 0.173237 20 1 0 3.470089 0.001358 -0.479337 21 1 0 2.874065 0.005507 1.226240 22 1 0 -0.322006 -1.246311 2.350787 23 1 0 -0.316889 1.244480 2.349352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383048 0.000000 3 C 2.402114 2.732736 0.000000 4 C 1.411434 2.401700 1.382513 0.000000 5 C 2.830913 2.296747 3.014776 3.158755 0.000000 6 H 3.466446 2.516888 3.702616 3.977195 1.081495 7 C 3.158002 3.010888 2.306191 2.834002 1.383386 8 H 3.974107 3.699224 2.518830 3.463454 2.213042 9 H 3.385483 3.814257 1.088915 2.134882 3.753233 10 H 2.135083 1.088936 3.814730 3.385292 2.698743 11 C 2.923473 2.559664 1.514432 2.518959 3.199609 12 H 3.843291 3.321738 2.155561 3.386402 3.326668 13 H 3.504693 3.284232 2.129343 3.008879 4.278820 14 C 2.517839 1.514855 2.559223 2.921470 2.844717 15 H 3.388130 2.156116 3.327201 3.846035 2.808524 16 H 3.000692 2.128808 3.276987 3.494219 3.893287 17 O 3.071231 2.930051 3.859862 3.561891 1.393225 18 O 3.554008 3.849828 2.937046 3.070046 2.259424 19 C 3.693373 3.931311 3.940861 3.697719 2.245113 20 H 4.756730 4.845977 4.854451 4.760251 2.867099 21 H 3.736661 4.293217 4.303229 3.741899 3.087892 22 H 2.167256 3.377683 2.145107 1.087105 3.900749 23 H 1.087072 2.145926 3.378035 2.167421 3.427906 6 7 8 9 10 6 H 0.000000 7 C 2.211356 0.000000 8 H 2.692262 1.081281 0.000000 9 H 4.485451 2.707436 2.635296 0.000000 10 H 2.635031 3.749346 4.483538 4.890558 0.000000 11 C 3.447399 2.847021 2.776170 2.218799 3.541304 12 H 3.424013 2.802446 2.335394 2.505557 4.208458 13 H 4.496778 3.896349 3.754270 2.585660 4.226334 14 C 2.777456 3.204697 3.453106 3.541345 2.218879 15 H 2.342967 3.340534 3.440793 4.214535 2.504466 16 H 3.758163 4.282282 4.502393 4.220250 2.586503 17 O 2.109487 2.259523 3.258125 4.546212 3.065534 18 O 3.256785 1.391885 2.109272 3.075322 4.535651 19 C 3.162119 2.244053 3.162674 4.317797 4.306101 20 H 3.567012 2.864586 3.567042 5.134443 5.124354 21 H 4.045447 3.087451 4.045502 4.654622 4.641527 22 H 4.834872 3.430746 4.078213 2.457845 4.269024 23 H 4.082460 3.898218 4.830527 4.268981 2.458656 11 12 13 14 15 11 C 0.000000 12 H 1.098373 0.000000 13 H 1.098761 1.746620 0.000000 14 C 1.557650 2.203998 2.181204 0.000000 15 H 2.203686 2.343670 2.893958 1.098288 0.000000 16 H 2.181373 2.900481 2.279628 1.098685 1.746989 17 O 4.375911 4.638993 5.407859 3.947371 4.027833 18 O 3.947724 4.022365 4.901123 4.375761 4.648646 19 C 4.822613 5.000818 5.827937 4.821986 5.008392 20 H 5.640852 5.651145 6.683720 5.641273 5.660500 21 H 5.373594 5.714358 6.291360 5.371787 5.719970 22 H 3.492254 4.288669 3.870355 4.008003 4.924744 23 H 4.010022 4.921479 4.547308 3.491274 4.290269 16 17 18 19 20 16 H 0.000000 17 O 4.898212 0.000000 18 O 5.403931 2.288609 0.000000 19 C 5.823540 1.420321 1.420813 0.000000 20 H 6.681612 2.074850 2.075303 1.104499 0.000000 21 H 6.283984 2.062653 2.062192 1.093568 1.806724 22 H 4.535823 4.019695 3.226853 3.836467 4.893492 23 H 3.862142 3.227226 4.008801 3.829183 4.887539 21 22 23 21 H 0.000000 22 H 3.611998 0.000000 23 H 3.602586 2.490797 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812752 -0.700561 1.469332 2 6 0 1.097728 -1.365562 0.290611 3 6 0 1.108650 1.367142 0.283078 4 6 0 0.817736 0.710856 1.464602 5 6 0 -0.755552 -0.692830 -0.887452 6 1 0 -0.451778 -1.347782 -1.692679 7 6 0 -0.757179 0.690549 -0.891411 8 1 0 -0.449630 1.344478 -1.695749 9 1 0 0.971756 2.446142 0.230592 10 1 0 0.956488 -2.444369 0.245792 11 6 0 2.083019 0.773269 -0.712626 12 1 0 1.878411 1.160873 -1.719761 13 1 0 3.089860 1.134722 -0.461830 14 6 0 2.081750 -0.784355 -0.703716 15 1 0 1.885319 -1.182758 -1.708169 16 1 0 3.085334 -1.144789 -0.439117 17 8 0 -1.799921 -1.143770 -0.083075 18 8 0 -1.796746 1.144836 -0.085019 19 6 0 -2.587316 0.001571 0.209352 20 1 0 -3.497057 0.002195 -0.416978 21 1 0 -2.851578 0.003560 1.270507 22 1 0 0.377673 1.254748 2.296662 23 1 0 0.369010 -1.236021 2.304857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529395 0.9986121 0.9271069 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0833529309 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002103 0.000180 0.000828 Ang= 0.26 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=164758057. 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) = -500.490584325 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000031963 0.000044589 -0.000083128 2 6 -0.000099176 -0.000032119 0.000099175 3 6 0.000111801 -0.000061063 -0.000076328 4 6 -0.000039516 0.000006651 0.000083018 5 6 0.000173900 -0.000004508 -0.000279433 6 1 -0.000045133 0.000006589 0.000028745 7 6 -0.000405730 0.000045042 -0.000016892 8 1 0.000016762 0.000025438 -0.000047568 9 1 -0.000048039 -0.000009963 0.000035992 10 1 0.000027546 -0.000005894 -0.000009501 11 6 -0.000069246 0.000015153 -0.000011351 12 1 0.000000711 0.000007209 0.000008178 13 1 0.000013741 -0.000007235 0.000003517 14 6 0.000100526 0.000025983 -0.000010027 15 1 0.000005782 -0.000002513 -0.000005233 16 1 -0.000006879 0.000002555 -0.000005412 17 8 -0.000198735 -0.000037859 0.000108750 18 8 0.000256270 0.000047900 0.000070640 19 6 0.000127650 -0.000065007 0.000132994 20 1 -0.000025683 -0.000022433 -0.000030124 21 1 0.000030565 0.000030080 0.000029988 22 1 0.000002417 -0.000001645 -0.000005935 23 1 0.000038504 -0.000006950 -0.000020063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405730 RMS 0.000088005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286504 RMS 0.000036619 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00008 0.00253 0.00401 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02528 0.02838 0.03216 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07204 0.07503 Eigenvalues --- 0.07549 0.07945 0.08524 0.09193 0.09441 Eigenvalues --- 0.09551 0.10145 0.10658 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18981 Eigenvalues --- 0.23122 0.25514 0.25792 0.25891 0.28657 Eigenvalues --- 0.29170 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31970 0.32751 0.33969 0.35268 0.35271 Eigenvalues --- 0.35973 0.36064 0.37327 0.38792 0.39094 Eigenvalues --- 0.41532 0.41594 0.43841 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56296 0.56099 -0.17464 0.17420 0.15648 D63 R13 D33 D3 D46 1 -0.15623 -0.12377 0.11809 -0.11703 -0.11230 RFO step: Lambda0=7.600029842D-10 Lambda=-8.23564919D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.12796344 RMS(Int)= 0.08703786 Iteration 2 RMS(Cart)= 0.06782399 RMS(Int)= 0.02163257 Iteration 3 RMS(Cart)= 0.01757274 RMS(Int)= 0.00589641 Iteration 4 RMS(Cart)= 0.00044314 RMS(Int)= 0.00587919 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00587919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 -0.00006 0.00000 -0.00941 -0.00957 2.60401 R2 2.66722 0.00001 0.00000 0.00090 0.00080 2.66802 R3 2.05427 0.00000 0.00000 0.00069 0.00069 2.05496 R4 4.34022 -0.00004 0.00000 0.01372 0.01285 4.35308 R5 2.05779 0.00000 0.00000 -0.00199 -0.00199 2.05580 R6 2.86266 -0.00004 0.00000 -0.00307 -0.00194 2.86072 R7 2.61257 0.00004 0.00000 0.00835 0.00849 2.62106 R8 4.35807 -0.00002 0.00000 -0.03678 -0.03695 4.32112 R9 2.05775 0.00000 0.00000 0.00196 0.00196 2.05971 R10 2.86186 0.00004 0.00000 0.00183 0.00214 2.86400 R11 2.05433 0.00000 0.00000 -0.00134 -0.00134 2.05300 R12 2.04373 0.00000 0.00000 -0.00158 -0.00158 2.04214 R13 2.61422 -0.00006 0.00000 -0.00200 -0.00718 2.60704 R14 2.63281 0.00001 0.00000 0.00703 0.00622 2.63904 R15 2.04332 0.00001 0.00000 0.00189 0.00189 2.04521 R16 2.63028 0.00029 0.00000 0.02191 0.02042 2.65070 R17 2.07562 -0.00001 0.00000 0.00457 0.00457 2.08019 R18 2.07636 -0.00001 0.00000 -0.00253 -0.00253 2.07383 R19 2.94353 0.00003 0.00000 0.00067 0.00235 2.94589 R20 2.07546 0.00000 0.00000 -0.00538 -0.00538 2.07008 R21 2.07621 0.00001 0.00000 0.00261 0.00261 2.07883 R22 2.68402 0.00009 0.00000 0.00516 0.00831 2.69233 R23 2.68495 -0.00001 0.00000 -0.00451 -0.00193 2.68302 R24 2.08720 0.00000 0.00000 0.00041 0.00041 2.08761 R25 2.06654 0.00004 0.00000 0.00189 0.00189 2.06844 A1 2.06830 0.00002 0.00000 -0.00341 -0.01113 2.05717 A2 2.09708 -0.00001 0.00000 0.00977 0.01337 2.11045 A3 2.09045 -0.00001 0.00000 -0.00112 0.00272 2.09317 A4 1.70121 -0.00001 0.00000 0.00754 0.01229 1.71351 A5 2.07682 -0.00001 0.00000 0.00941 0.00963 2.08645 A6 2.10456 0.00002 0.00000 -0.04462 -0.05371 2.05085 A7 1.73596 -0.00001 0.00000 -0.04193 -0.04043 1.69552 A8 1.64597 -0.00001 0.00000 0.06770 0.06094 1.70691 A9 2.02344 0.00000 0.00000 0.02079 0.02979 2.05323 A10 1.69685 -0.00002 0.00000 -0.02202 -0.01691 1.67994 A11 2.07730 -0.00001 0.00000 -0.01352 -0.01333 2.06397 A12 2.10729 -0.00001 0.00000 0.04769 0.03707 2.14436 A13 1.73600 0.00004 0.00000 0.05033 0.05305 1.78905 A14 1.64151 -0.00001 0.00000 -0.06400 -0.07139 1.57012 A15 2.02391 0.00001 0.00000 -0.01871 -0.00876 2.01515 A16 2.06952 -0.00002 0.00000 0.00375 -0.00344 2.06608 A17 2.09014 0.00001 0.00000 -0.00032 0.00295 2.09309 A18 2.09647 0.00000 0.00000 -0.01400 -0.01103 2.08544 A19 1.54866 0.00000 0.00000 0.02419 0.02812 1.57678 A20 1.87059 0.00000 0.00000 -0.01003 -0.02006 1.85053 A21 1.78639 -0.00008 0.00000 -0.09220 -0.08621 1.70018 A22 2.21905 0.00002 0.00000 0.01662 0.01273 2.23178 A23 2.03131 0.00002 0.00000 0.00838 0.00880 2.04010 A24 1.90121 0.00000 0.00000 0.01192 0.01290 1.91412 A25 1.86604 0.00002 0.00000 0.01182 -0.00001 1.86603 A26 1.54208 0.00002 0.00000 -0.00728 -0.00162 1.54046 A27 1.78591 0.00001 0.00000 0.05533 0.06095 1.84686 A28 2.22253 -0.00002 0.00000 -0.00759 -0.01129 2.21124 A29 1.90244 -0.00005 0.00000 -0.02134 -0.01811 1.88434 A30 2.03310 0.00005 0.00000 0.00088 0.00023 2.03333 A31 1.92264 0.00000 0.00000 -0.02469 -0.01646 1.90618 A32 1.88651 0.00000 0.00000 0.03479 0.04604 1.93255 A33 1.96910 -0.00002 0.00000 -0.00841 -0.03972 1.92938 A34 1.83786 0.00000 0.00000 -0.01124 -0.01589 1.82198 A35 1.93690 0.00000 0.00000 0.00314 0.00996 1.94686 A36 1.90541 0.00001 0.00000 0.00763 0.01900 1.92441 A37 1.96920 0.00001 0.00000 0.00671 -0.02692 1.94229 A38 1.92298 0.00000 0.00000 0.02426 0.03700 1.95998 A39 1.88537 -0.00001 0.00000 -0.03347 -0.02570 1.85967 A40 1.93656 0.00000 0.00000 -0.00415 0.00627 1.94282 A41 1.90571 -0.00001 0.00000 -0.00575 0.00307 1.90878 A42 1.83861 0.00000 0.00000 0.01143 0.00661 1.84522 A43 1.84775 0.00010 0.00000 -0.00184 -0.00464 1.84311 A44 1.84729 0.00005 0.00000 0.00973 0.00546 1.85275 A45 1.87313 -0.00010 0.00000 -0.01018 -0.00960 1.86352 A46 1.91806 0.00001 0.00000 -0.00306 -0.00254 1.91552 A47 1.91263 0.00003 0.00000 0.00101 0.00016 1.91279 A48 1.91810 -0.00001 0.00000 -0.00483 -0.00431 1.91379 A49 1.91138 0.00006 0.00000 0.01161 0.01074 1.92213 A50 1.92967 0.00001 0.00000 0.00509 0.00510 1.93477 D1 -1.15262 -0.00002 0.00000 -0.05646 -0.05265 -1.20527 D2 -2.98878 0.00001 0.00000 -0.01433 -0.01516 -3.00394 D3 0.58444 -0.00003 0.00000 0.01806 0.01252 0.59696 D4 1.73933 -0.00002 0.00000 -0.03321 -0.02896 1.71036 D5 -0.09683 0.00000 0.00000 0.00891 0.00852 -0.08831 D6 -2.80680 -0.00003 0.00000 0.04131 0.03620 -2.77060 D7 -0.00133 0.00003 0.00000 0.12993 0.12961 0.12827 D8 2.89287 0.00001 0.00000 0.08046 0.08083 2.97370 D9 -2.89425 0.00003 0.00000 0.10517 0.10457 -2.78968 D10 -0.00005 0.00001 0.00000 0.05571 0.05580 0.05575 D11 -3.04343 0.00002 0.00000 -0.14887 -0.15012 3.08964 D12 0.99345 0.00000 0.00000 -0.17359 -0.16970 0.82375 D13 -1.00564 0.00003 0.00000 -0.14250 -0.14264 -1.14828 D14 -0.92875 0.00000 0.00000 -0.14762 -0.14704 -1.07580 D15 3.10813 -0.00002 0.00000 -0.17234 -0.16663 2.94150 D16 1.10903 0.00001 0.00000 -0.14125 -0.13956 0.96947 D17 1.11687 0.00000 0.00000 -0.11808 -0.11081 1.00606 D18 -1.12944 -0.00002 0.00000 -0.14280 -0.13039 -1.25983 D19 -3.12853 0.00001 0.00000 -0.11171 -0.10333 3.05133 D20 -0.55791 0.00002 0.00000 -0.33699 -0.33475 -0.89266 D21 -2.73292 0.00002 0.00000 -0.35504 -0.35100 -3.08392 D22 1.55037 0.00002 0.00000 -0.36287 -0.36355 1.18682 D23 1.21016 0.00001 0.00000 -0.29499 -0.29670 0.91347 D24 -0.96485 0.00000 0.00000 -0.31304 -0.31295 -1.27780 D25 -2.96474 0.00000 0.00000 -0.32087 -0.32550 2.99294 D26 3.00274 -0.00001 0.00000 -0.30348 -0.30335 2.69938 D27 0.82773 -0.00001 0.00000 -0.32153 -0.31961 0.50812 D28 -1.17217 -0.00001 0.00000 -0.32936 -0.33216 -1.50433 D29 1.15154 -0.00003 0.00000 -0.05031 -0.05417 1.09737 D30 -1.74175 -0.00001 0.00000 -0.00266 -0.00764 -1.74939 D31 2.98522 0.00000 0.00000 -0.00824 -0.00587 2.97935 D32 0.09194 0.00002 0.00000 0.03941 0.04065 0.13260 D33 -0.57815 0.00000 0.00000 0.02856 0.03469 -0.54346 D34 2.81176 0.00001 0.00000 0.07620 0.08121 2.89297 D35 -0.99917 0.00000 0.00000 -0.17827 -0.18107 -1.18025 D36 3.03742 0.00001 0.00000 -0.16996 -0.16846 2.86895 D37 0.99935 -0.00004 0.00000 -0.17351 -0.17401 0.82534 D38 -3.11317 0.00001 0.00000 -0.17070 -0.17554 2.99448 D39 0.92342 0.00002 0.00000 -0.16239 -0.16293 0.76049 D40 -1.11465 -0.00004 0.00000 -0.16594 -0.16848 -1.28312 D41 1.12490 -0.00001 0.00000 -0.14548 -0.15701 0.96789 D42 -1.12169 0.00000 0.00000 -0.13717 -0.14440 -1.26609 D43 3.12343 -0.00006 0.00000 -0.14072 -0.14995 2.97348 D44 2.71879 -0.00001 0.00000 -0.36748 -0.37101 2.34778 D45 -1.56493 -0.00001 0.00000 -0.37461 -0.37358 -1.93852 D46 0.54368 0.00000 0.00000 -0.34652 -0.34425 0.19942 D47 0.95809 0.00002 0.00000 -0.31080 -0.31072 0.64737 D48 2.95755 0.00002 0.00000 -0.31793 -0.31329 2.64427 D49 -1.21702 0.00003 0.00000 -0.28984 -0.28396 -1.50098 D50 -0.83232 -0.00002 0.00000 -0.33119 -0.33295 -1.16527 D51 1.16714 -0.00002 0.00000 -0.33832 -0.33551 0.83163 D52 -3.00743 -0.00001 0.00000 -0.31023 -0.30619 2.96957 D53 0.00332 0.00001 0.00000 0.20580 0.20459 0.20791 D54 1.76965 0.00005 0.00000 0.20246 0.19727 1.96692 D55 -1.91514 0.00001 0.00000 0.14618 0.14280 -1.77233 D56 -1.77401 0.00001 0.00000 0.17389 0.17772 -1.59629 D57 -0.00768 0.00005 0.00000 0.17056 0.17040 0.16272 D58 2.59071 0.00001 0.00000 0.11427 0.11594 2.70665 D59 1.92395 -0.00008 0.00000 0.10034 0.10253 2.02648 D60 -2.59291 -0.00004 0.00000 0.09700 0.09522 -2.49769 D61 0.00549 -0.00007 0.00000 0.04072 0.04075 0.04624 D62 2.15653 0.00002 0.00000 -0.06235 -0.06841 2.08812 D63 -2.47241 -0.00002 0.00000 -0.08002 -0.07905 -2.55146 D64 0.17997 0.00006 0.00000 -0.01257 -0.01190 0.16807 D65 -2.16024 0.00005 0.00000 -0.08399 -0.07551 -2.23575 D66 -0.18855 0.00005 0.00000 -0.05305 -0.05421 -0.24276 D67 2.47603 0.00000 0.00000 -0.10445 -0.10562 2.37040 D68 0.00851 -0.00001 0.00000 0.46186 0.45663 0.46514 D69 2.17608 0.00000 0.00000 0.49567 0.48984 2.66591 D70 -2.08813 -0.00001 0.00000 0.50377 0.50336 -1.58477 D71 -2.15879 -0.00001 0.00000 0.49830 0.49939 -1.65940 D72 0.00878 0.00000 0.00000 0.53211 0.53259 0.54137 D73 2.02776 0.00000 0.00000 0.54021 0.54612 2.57388 D74 2.10630 -0.00001 0.00000 0.50563 0.50153 2.60783 D75 -2.00931 0.00000 0.00000 0.53944 0.53473 -1.47458 D76 0.00967 -0.00001 0.00000 0.54753 0.54826 0.55793 D77 -0.29512 -0.00001 0.00000 -0.01832 -0.02001 -0.31513 D78 1.79012 -0.00008 0.00000 -0.03189 -0.03218 1.75794 D79 -2.36927 -0.00004 0.00000 -0.02688 -0.02739 -2.39666 D80 0.29837 -0.00004 0.00000 0.04492 0.04663 0.34501 D81 -1.78684 0.00001 0.00000 0.05736 0.05766 -1.72919 D82 2.37333 -0.00003 0.00000 0.04666 0.04715 2.42048 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.927028 0.001800 NO RMS Displacement 0.188020 0.001200 NO Predicted change in Energy=-2.091403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705568 0.694343 1.509215 2 6 0 -1.026601 1.359371 0.345810 3 6 0 -1.197101 -1.354945 0.352769 4 6 0 -0.871709 -0.707457 1.535418 5 6 0 0.685871 0.560356 -0.971519 6 1 0 0.289151 1.094931 -1.822789 7 6 0 0.718246 -0.803769 -0.768102 8 1 0 0.476534 -1.571452 -1.491680 9 1 0 -1.174056 -2.444551 0.337808 10 1 0 -0.789481 2.416709 0.249391 11 6 0 -2.022288 -0.705682 -0.740146 12 1 0 -1.547406 -0.896832 -1.714666 13 1 0 -3.007394 -1.182932 -0.818471 14 6 0 -2.182157 0.821439 -0.470889 15 1 0 -2.326140 1.377330 -1.403757 16 1 0 -3.092315 0.993907 0.122422 17 8 0 1.739990 1.163585 -0.282166 18 8 0 1.771874 -1.084730 0.114205 19 6 0 2.562507 0.093079 0.173139 20 1 0 3.438256 -0.013672 -0.491736 21 1 0 2.876915 0.284530 1.203953 22 1 0 -0.485483 -1.283463 2.371665 23 1 0 -0.146297 1.189291 2.299637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377983 0.000000 3 C 2.403863 2.719675 0.000000 4 C 1.411854 2.389757 1.387004 0.000000 5 C 2.847472 2.303549 2.994613 3.212187 0.000000 6 H 3.500313 2.550285 3.597763 3.984189 1.080656 7 C 3.075347 2.994071 2.286636 2.800614 1.379588 8 H 3.941645 3.771671 2.499985 3.424554 2.204313 9 H 3.382948 3.806787 1.089952 2.131474 3.768705 10 H 2.135589 1.087881 3.795025 3.379503 2.667083 11 C 2.958623 2.536757 1.515566 2.549908 2.998419 12 H 3.692416 3.099556 2.146362 3.324978 2.768247 13 H 3.773684 3.426718 2.162996 3.213724 4.086892 14 C 2.473314 1.513829 2.526934 2.842546 2.923078 15 H 3.402666 2.179474 3.438814 3.885931 3.150633 16 H 2.776598 2.109654 3.026880 3.134053 3.957192 17 O 3.067571 2.843715 3.920797 3.691258 1.396517 18 O 3.353933 3.722731 2.990776 3.025014 2.250446 19 C 3.581470 3.809856 4.032827 3.780278 2.247299 20 H 4.655788 4.745700 4.898851 4.813158 2.852248 21 H 3.618745 4.138735 4.473254 3.891798 3.099908 22 H 2.168865 3.373643 2.141834 1.086398 3.993572 23 H 1.087439 2.149722 3.371591 2.169771 3.433442 6 7 8 9 10 6 H 0.000000 7 C 2.213945 0.000000 8 H 2.693389 1.082279 0.000000 9 H 4.397396 2.737884 2.614149 0.000000 10 H 2.684115 3.698650 4.532058 4.877250 0.000000 11 C 3.123632 2.742432 2.749268 2.214757 3.499761 12 H 2.711412 2.457198 2.145033 2.597589 3.925752 13 H 4.130923 3.745223 3.569581 2.507946 4.360835 14 C 2.830159 3.337960 3.719755 3.512399 2.236792 15 H 2.663660 3.798623 4.069156 4.355126 2.484860 16 H 3.902354 4.306396 4.682209 3.943235 2.709895 17 O 2.117349 2.269489 3.246487 4.679176 2.872472 18 O 3.271289 1.402689 2.119828 3.252324 4.340378 19 C 3.186783 2.256450 3.145404 4.519799 4.079325 20 H 3.594101 2.845889 3.492615 5.279274 4.932522 21 H 4.063796 3.119815 4.058686 4.960691 4.347394 22 H 4.883673 3.396647 3.991723 2.441073 4.276416 23 H 4.146434 3.759089 4.731142 4.255570 2.474620 11 12 13 14 15 11 C 0.000000 12 H 1.100790 0.000000 13 H 1.097422 1.736831 0.000000 14 C 1.558896 2.214124 2.195297 0.000000 15 H 2.207181 2.423820 2.713228 1.095440 0.000000 16 H 2.185769 3.055574 2.372999 1.100068 1.750217 17 O 4.225949 4.135741 5.322727 3.941564 4.223396 18 O 3.907589 3.794429 4.870413 4.428338 5.015941 19 C 4.742621 4.629807 5.799594 4.843255 5.294787 20 H 5.509821 5.208872 6.558988 5.682155 5.999577 21 H 5.363043 5.430338 6.392866 5.356079 5.921668 22 H 3.518376 4.239724 4.067814 3.922936 4.972087 23 H 4.043581 4.735994 4.851383 3.457724 4.301419 16 17 18 19 20 16 H 0.000000 17 O 4.852181 0.000000 18 O 5.289719 2.283210 0.000000 19 C 5.726349 1.424717 1.419792 0.000000 20 H 6.636321 2.077007 2.071511 1.104713 0.000000 21 H 6.107752 2.067338 2.069671 1.094570 1.810908 22 H 4.128084 4.240707 3.198637 4.002328 5.020674 23 H 3.668441 3.197569 3.691431 3.614041 4.699777 21 22 23 21 H 0.000000 22 H 3.889457 0.000000 23 H 3.340499 2.496947 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720274 -0.556574 1.508736 2 6 0 1.000089 -1.333784 0.405792 3 6 0 1.200854 1.366234 0.148438 4 6 0 0.902662 0.838916 1.396155 5 6 0 -0.740820 -0.640314 -0.933863 6 1 0 -0.374870 -1.258987 -1.740797 7 6 0 -0.752141 0.737302 -0.860998 8 1 0 -0.522965 1.429147 -1.661096 9 1 0 1.189488 2.449672 0.030000 10 1 0 0.748549 -2.392120 0.417539 11 6 0 1.986796 0.604463 -0.899866 12 1 0 1.486055 0.708448 -1.874641 13 1 0 2.974461 1.058422 -1.050780 14 6 0 2.137422 -0.892123 -0.490359 15 1 0 2.248158 -1.536294 -1.369432 16 1 0 3.062402 -1.019845 0.091234 17 8 0 -1.781177 -1.160502 -0.160997 18 8 0 -1.776600 1.115573 0.019302 19 6 0 -2.578228 -0.040225 0.212512 20 1 0 -3.471617 0.014791 -0.434960 21 1 0 -2.864772 -0.128239 1.265237 22 1 0 0.547227 1.497251 2.183888 23 1 0 0.178657 -0.966193 2.358080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669024 1.0084070 0.9406678 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 651.2533601022 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 0.034275 -0.000220 0.006201 Ang= 3.99 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=164758057. 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) = -500.486968176 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 0.001744884 -0.001497510 0.003076135 2 6 -0.001873059 0.004442604 -0.001768776 3 6 -0.001195297 -0.003511243 0.002234240 4 6 0.000688313 -0.000143211 -0.003018117 5 6 0.000098675 0.004131555 0.004975456 6 1 0.001890853 0.000245649 -0.000239483 7 6 0.010730132 -0.002718051 0.001920979 8 1 -0.001068311 -0.000728182 0.001649474 9 1 0.001616143 0.000213988 -0.000530868 10 1 -0.000615814 0.000290253 0.000366014 11 6 -0.001606184 0.006335218 0.000605389 12 1 -0.002558140 0.001403955 -0.000469420 13 1 -0.001455212 0.001218187 0.003206474 14 6 -0.000380530 -0.005926434 -0.002736047 15 1 0.001898538 -0.000386195 -0.001264542 16 1 -0.000829231 -0.002147671 -0.001212035 17 8 0.001872440 -0.000612694 -0.001667649 18 8 -0.003847633 -0.000833456 -0.002006903 19 6 -0.003841451 0.000737225 -0.003615639 20 1 0.000381805 0.000703064 0.000619587 21 1 -0.000864380 -0.000841512 -0.000636840 22 1 -0.000552427 -0.000198356 0.000469176 23 1 -0.000234114 -0.000177183 0.000043396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010730132 RMS 0.002490043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006867742 RMS 0.001334247 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00128 0.00275 0.00406 0.00480 Eigenvalues --- 0.01344 0.01447 0.01500 0.01603 0.02303 Eigenvalues --- 0.02370 0.02526 0.02837 0.03216 0.03501 Eigenvalues --- 0.03565 0.04063 0.04361 0.04632 0.05175 Eigenvalues --- 0.05181 0.05464 0.07158 0.07190 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09087 0.09429 Eigenvalues --- 0.09571 0.10128 0.10652 0.10960 0.11760 Eigenvalues --- 0.11843 0.12579 0.14391 0.18061 0.18938 Eigenvalues --- 0.23016 0.25353 0.25400 0.25719 0.28387 Eigenvalues --- 0.29050 0.29868 0.30382 0.31476 0.31873 Eigenvalues --- 0.31912 0.32751 0.33962 0.35267 0.35269 Eigenvalues --- 0.35969 0.36064 0.37303 0.38792 0.39092 Eigenvalues --- 0.41300 0.41417 0.43783 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56192 -0.56101 -0.17573 0.17366 0.15651 D67 R13 D33 D54 D3 1 -0.15579 0.12288 -0.12160 0.11585 0.11330 RFO step: Lambda0=4.611296007D-05 Lambda=-4.03090858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05363901 RMS(Int)= 0.00207098 Iteration 2 RMS(Cart)= 0.00249526 RMS(Int)= 0.00062575 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00062574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60401 0.00324 0.00000 0.01623 0.01595 2.61996 R2 2.66802 0.00023 0.00000 -0.00023 -0.00059 2.66743 R3 2.05496 -0.00017 0.00000 -0.00084 -0.00084 2.05412 R4 4.35308 0.00160 0.00000 -0.06366 -0.06361 4.28946 R5 2.05580 0.00011 0.00000 0.00051 0.00051 2.05630 R6 2.86072 0.00290 0.00000 0.00583 0.00630 2.86702 R7 2.62106 -0.00149 0.00000 -0.00293 -0.00300 2.61806 R8 4.32112 0.00240 0.00000 0.06009 0.05991 4.38103 R9 2.05971 -0.00017 0.00000 -0.00158 -0.00158 2.05813 R10 2.86400 0.00322 0.00000 0.00369 0.00367 2.86767 R11 2.05300 0.00027 0.00000 0.00139 0.00139 2.05439 R12 2.04214 -0.00038 0.00000 0.00164 0.00164 2.04379 R13 2.60704 0.00388 0.00000 0.01337 0.01323 2.62028 R14 2.63904 -0.00276 0.00000 0.00077 0.00088 2.63991 R15 2.04521 -0.00035 0.00000 -0.00171 -0.00171 2.04350 R16 2.65070 -0.00650 0.00000 -0.02651 -0.02662 2.62408 R17 2.08019 -0.00093 0.00000 -0.00319 -0.00319 2.07700 R18 2.07383 0.00055 0.00000 0.00186 0.00186 2.07569 R19 2.94589 -0.00687 0.00000 -0.02097 -0.02043 2.92546 R20 2.07008 0.00063 0.00000 0.00246 0.00246 2.07254 R21 2.07883 -0.00030 0.00000 -0.00181 -0.00181 2.07701 R22 2.69233 -0.00200 0.00000 -0.01322 -0.01313 2.67919 R23 2.68302 -0.00018 0.00000 0.00405 0.00397 2.68699 R24 2.08761 -0.00014 0.00000 -0.00017 -0.00017 2.08743 R25 2.06844 -0.00100 0.00000 -0.00215 -0.00215 2.06629 A1 2.05717 -0.00067 0.00000 0.00200 0.00117 2.05834 A2 2.11045 0.00042 0.00000 -0.00298 -0.00258 2.10787 A3 2.09317 0.00029 0.00000 -0.00146 -0.00106 2.09211 A4 1.71351 -0.00128 0.00000 -0.00284 -0.00236 1.71114 A5 2.08645 0.00032 0.00000 -0.00198 -0.00193 2.08453 A6 2.05085 -0.00104 0.00000 0.00757 0.00653 2.05738 A7 1.69552 0.00012 0.00000 0.01155 0.01155 1.70707 A8 1.70691 0.00122 0.00000 0.00048 0.00012 1.70703 A9 2.05323 0.00071 0.00000 -0.00981 -0.00890 2.04433 A10 1.67994 -0.00120 0.00000 -0.01971 -0.01873 1.66121 A11 2.06397 0.00043 0.00000 0.01057 0.01009 2.07405 A12 2.14436 -0.00146 0.00000 -0.01725 -0.01784 2.12652 A13 1.78905 -0.00068 0.00000 -0.01445 -0.01424 1.77482 A14 1.57012 0.00209 0.00000 0.03730 0.03589 1.60601 A15 2.01515 0.00093 0.00000 0.00509 0.00629 2.02144 A16 2.06608 0.00107 0.00000 0.01034 0.00964 2.07572 A17 2.09309 -0.00042 0.00000 -0.00388 -0.00371 2.08938 A18 2.08544 -0.00040 0.00000 0.00199 0.00205 2.08749 A19 1.57678 -0.00009 0.00000 0.01612 0.01662 1.59340 A20 1.85053 -0.00013 0.00000 0.02704 0.02658 1.87711 A21 1.70018 0.00157 0.00000 0.03569 0.03619 1.73637 A22 2.23178 -0.00032 0.00000 -0.01641 -0.01794 2.21384 A23 2.04010 -0.00034 0.00000 -0.00931 -0.01062 2.02949 A24 1.91412 0.00010 0.00000 -0.01033 -0.01096 1.90315 A25 1.86603 -0.00054 0.00000 -0.01619 -0.01700 1.84903 A26 1.54046 -0.00051 0.00000 -0.02230 -0.02145 1.51901 A27 1.84686 0.00020 0.00000 -0.01802 -0.01787 1.82899 A28 2.21124 0.00016 0.00000 0.01837 0.01698 2.22822 A29 1.88434 0.00092 0.00000 0.00933 0.00974 1.89408 A30 2.03333 -0.00062 0.00000 0.00539 0.00455 2.03788 A31 1.90618 0.00073 0.00000 0.00954 0.01026 1.91644 A32 1.93255 -0.00041 0.00000 -0.02305 -0.02170 1.91085 A33 1.92938 0.00172 0.00000 0.02841 0.02541 1.95479 A34 1.82198 0.00086 0.00000 0.01190 0.01139 1.83336 A35 1.94686 -0.00199 0.00000 -0.01444 -0.01392 1.93294 A36 1.92441 -0.00100 0.00000 -0.01402 -0.01290 1.91151 A37 1.94229 0.00094 0.00000 0.01978 0.01713 1.95942 A38 1.95998 0.00014 0.00000 -0.01300 -0.01183 1.94815 A39 1.85967 0.00050 0.00000 0.00473 0.00530 1.86498 A40 1.94282 -0.00048 0.00000 -0.00165 -0.00085 1.94198 A41 1.90878 -0.00193 0.00000 -0.01838 -0.01763 1.89116 A42 1.84522 0.00077 0.00000 0.00753 0.00710 1.85232 A43 1.84311 -0.00251 0.00000 0.00155 0.00166 1.84477 A44 1.85275 -0.00195 0.00000 -0.00620 -0.00654 1.84622 A45 1.86352 0.00329 0.00000 0.00770 0.00762 1.87114 A46 1.91552 -0.00054 0.00000 0.00130 0.00125 1.91677 A47 1.91279 -0.00093 0.00000 0.00495 0.00501 1.91780 A48 1.91379 0.00015 0.00000 0.00560 0.00557 1.91936 A49 1.92213 -0.00181 0.00000 -0.01499 -0.01497 1.90715 A50 1.93477 -0.00005 0.00000 -0.00410 -0.00411 1.93066 D1 -1.20527 -0.00076 0.00000 0.01286 0.01284 -1.19243 D2 -3.00394 -0.00020 0.00000 0.00149 0.00118 -3.00276 D3 0.59696 -0.00036 0.00000 0.01385 0.01339 0.61035 D4 1.71036 -0.00052 0.00000 0.00054 0.00076 1.71113 D5 -0.08831 0.00004 0.00000 -0.01083 -0.01090 -0.09921 D6 -2.77060 -0.00012 0.00000 0.00152 0.00131 -2.76928 D7 0.12827 -0.00063 0.00000 -0.05255 -0.05232 0.07595 D8 2.97370 0.00027 0.00000 -0.02056 -0.02029 2.95341 D9 -2.78968 -0.00088 0.00000 -0.04014 -0.04015 -2.82982 D10 0.05575 0.00002 0.00000 -0.00815 -0.00811 0.04763 D11 3.08964 0.00017 0.00000 0.02910 0.02897 3.11861 D12 0.82375 0.00058 0.00000 0.03386 0.03447 0.85822 D13 -1.14828 -0.00007 0.00000 0.02472 0.02441 -1.12387 D14 -1.07580 0.00023 0.00000 0.02921 0.02925 -1.04655 D15 2.94150 0.00064 0.00000 0.03397 0.03475 2.97625 D16 0.96947 -0.00001 0.00000 0.02483 0.02469 0.99416 D17 1.00606 0.00126 0.00000 0.02181 0.02273 1.02879 D18 -1.25983 0.00166 0.00000 0.02656 0.02823 -1.23160 D19 3.05133 0.00102 0.00000 0.01743 0.01817 3.06949 D20 -0.89266 0.00109 0.00000 0.08600 0.08588 -0.80678 D21 -3.08392 0.00089 0.00000 0.08276 0.08283 -3.00108 D22 1.18682 -0.00041 0.00000 0.07770 0.07740 1.26422 D23 0.91347 0.00002 0.00000 0.08500 0.08495 0.99841 D24 -1.27780 -0.00018 0.00000 0.08175 0.08190 -1.19589 D25 2.99294 -0.00148 0.00000 0.07669 0.07647 3.06941 D26 2.69938 0.00103 0.00000 0.09614 0.09607 2.79545 D27 0.50812 0.00082 0.00000 0.09289 0.09302 0.60115 D28 -1.50433 -0.00048 0.00000 0.08783 0.08759 -1.41673 D29 1.09737 0.00150 0.00000 0.02407 0.02380 1.12116 D30 -1.74939 0.00061 0.00000 -0.00674 -0.00719 -1.75658 D31 2.97935 0.00010 0.00000 -0.00163 -0.00136 2.97799 D32 0.13260 -0.00079 0.00000 -0.03244 -0.03235 0.10024 D33 -0.54346 0.00000 0.00000 -0.00511 -0.00424 -0.54770 D34 2.89297 -0.00089 0.00000 -0.03593 -0.03523 2.85774 D35 -1.18025 -0.00038 0.00000 0.03830 0.03765 -1.14260 D36 2.86895 -0.00025 0.00000 0.03005 0.03009 2.89905 D37 0.82534 0.00052 0.00000 0.03317 0.03317 0.85851 D38 2.99448 -0.00026 0.00000 0.03725 0.03632 3.03080 D39 0.76049 -0.00014 0.00000 0.02901 0.02876 0.78925 D40 -1.28312 0.00063 0.00000 0.03212 0.03184 -1.25128 D41 0.96789 -0.00166 0.00000 0.02437 0.02273 0.99062 D42 -1.26609 -0.00154 0.00000 0.01613 0.01517 -1.25092 D43 2.97348 -0.00076 0.00000 0.01924 0.01825 2.99173 D44 2.34778 0.00002 0.00000 0.10489 0.10454 2.45231 D45 -1.93852 0.00125 0.00000 0.11191 0.11193 -1.82659 D46 0.19942 0.00089 0.00000 0.09784 0.09779 0.29721 D47 0.64737 0.00022 0.00000 0.10556 0.10556 0.75294 D48 2.64427 0.00145 0.00000 0.11258 0.11295 2.75722 D49 -1.50098 0.00108 0.00000 0.09850 0.09881 -1.40216 D50 -1.16527 -0.00015 0.00000 0.10277 0.10271 -1.06255 D51 0.83163 0.00107 0.00000 0.10979 0.11010 0.94173 D52 2.96957 0.00071 0.00000 0.09572 0.09596 3.06553 D53 0.20791 -0.00053 0.00000 -0.04221 -0.04251 0.16540 D54 1.96692 -0.00158 0.00000 -0.07671 -0.07762 1.88930 D55 -1.77233 -0.00094 0.00000 -0.01799 -0.01827 -1.79061 D56 -1.59629 -0.00014 0.00000 -0.07962 -0.07897 -1.67526 D57 0.16272 -0.00119 0.00000 -0.11412 -0.11408 0.04864 D58 2.70665 -0.00055 0.00000 -0.05540 -0.05473 2.65192 D59 2.02648 0.00122 0.00000 0.00607 0.00607 2.03255 D60 -2.49769 0.00017 0.00000 -0.02843 -0.02904 -2.52673 D61 0.04624 0.00082 0.00000 0.03029 0.03030 0.07654 D62 2.08812 -0.00004 0.00000 0.01324 0.01313 2.10125 D63 -2.55146 0.00061 0.00000 0.04844 0.04862 -2.50284 D64 0.16807 -0.00060 0.00000 -0.02887 -0.02861 0.13947 D65 -2.23575 -0.00030 0.00000 0.00596 0.00653 -2.22922 D66 -0.24276 -0.00041 0.00000 -0.01703 -0.01713 -0.25989 D67 2.37040 0.00040 0.00000 0.03975 0.03948 2.40988 D68 0.46514 -0.00105 0.00000 -0.12580 -0.12659 0.33855 D69 2.66591 -0.00051 0.00000 -0.12904 -0.12970 2.53621 D70 -1.58477 -0.00103 0.00000 -0.13202 -0.13220 -1.71697 D71 -1.65940 -0.00181 0.00000 -0.14783 -0.14783 -1.80724 D72 0.54137 -0.00128 0.00000 -0.15108 -0.15094 0.39043 D73 2.57388 -0.00179 0.00000 -0.15406 -0.15345 2.42043 D74 2.60783 -0.00107 0.00000 -0.14524 -0.14586 2.46198 D75 -1.47458 -0.00053 0.00000 -0.14848 -0.14896 -1.62354 D76 0.55793 -0.00105 0.00000 -0.15146 -0.15147 0.40646 D77 -0.31513 -0.00019 0.00000 0.01662 0.01663 -0.29849 D78 1.75794 0.00159 0.00000 0.02843 0.02843 1.78637 D79 -2.39666 0.00057 0.00000 0.02738 0.02737 -2.36929 D80 0.34501 0.00086 0.00000 0.00064 0.00062 0.34562 D81 -1.72919 -0.00046 0.00000 -0.00835 -0.00839 -1.73757 D82 2.42048 0.00069 0.00000 0.00287 0.00281 2.42329 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.310290 0.001800 NO RMS Displacement 0.053302 0.001200 NO Predicted change in Energy=-2.855091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716568 0.688431 1.507451 2 6 0 -1.031469 1.357671 0.334794 3 6 0 -1.185520 -1.370749 0.348283 4 6 0 -0.843766 -0.717300 1.521139 5 6 0 0.691974 0.602169 -0.934594 6 1 0 0.332787 1.152528 -1.793538 7 6 0 0.743275 -0.776145 -0.792283 8 1 0 0.474956 -1.526394 -1.523379 9 1 0 -1.133162 -2.458198 0.318435 10 1 0 -0.819818 2.421905 0.253089 11 6 0 -2.069904 -0.722585 -0.700798 12 1 0 -1.697469 -0.968345 -1.705249 13 1 0 -3.075612 -1.161770 -0.654273 14 6 0 -2.165812 0.810877 -0.511413 15 1 0 -2.235327 1.327312 -1.476454 16 1 0 -3.099374 1.035875 0.023261 17 8 0 1.759295 1.172492 -0.236656 18 8 0 1.780086 -1.091702 0.075857 19 6 0 2.569808 0.086181 0.179351 20 1 0 3.454608 0.006075 -0.477078 21 1 0 2.874002 0.226426 1.220211 22 1 0 -0.442075 -1.286588 2.355657 23 1 0 -0.179568 1.191220 2.307697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386423 0.000000 3 C 2.409110 2.732799 0.000000 4 C 1.411541 2.397530 1.385418 0.000000 5 C 2.820464 2.269886 3.010509 3.182785 0.000000 6 H 3.494719 2.536350 3.641371 3.983418 1.081525 7 C 3.092718 2.995528 2.318339 2.806080 1.386590 8 H 3.938414 3.746992 2.506895 3.415076 2.219131 9 H 3.389481 3.817258 1.089117 2.135643 3.777174 10 H 2.142199 1.088149 3.811434 3.385725 2.647177 11 C 2.949381 2.545242 1.517505 2.537803 3.072068 12 H 3.745466 3.164756 2.154301 3.346851 2.961395 13 H 3.696131 3.391807 2.149707 3.148191 4.169504 14 C 2.488195 1.517163 2.541563 2.866077 2.896477 15 H 3.408590 2.175044 3.422177 3.886186 3.064072 16 H 2.828658 2.115854 3.091977 3.225683 3.934452 17 O 3.066940 2.854682 3.934738 3.665662 1.396983 18 O 3.384024 3.737822 2.991137 3.018876 2.252598 19 C 3.595389 3.822309 4.031584 3.754792 2.243519 20 H 4.669333 4.755084 4.909954 4.795014 2.863004 21 H 3.631548 4.161295 4.448701 3.847463 3.089597 22 H 2.166911 3.379849 2.142276 1.087137 3.959700 23 H 1.086995 2.155409 3.378599 2.168474 3.408668 6 7 8 9 10 6 H 0.000000 7 C 2.211514 0.000000 8 H 2.696261 1.081374 0.000000 9 H 4.432469 2.753909 2.616597 0.000000 10 H 2.669924 3.709931 4.518998 4.890589 0.000000 11 C 3.237754 2.815176 2.792680 2.220062 3.515741 12 H 2.937318 2.612983 2.250316 2.575539 4.012376 13 H 4.274469 3.840788 3.673531 2.529822 4.330663 14 C 2.829057 3.325705 3.668864 3.527302 2.234184 15 H 2.593511 3.710079 3.935920 4.332029 2.488598 16 H 3.885112 4.326024 4.661883 4.020157 2.677738 17 O 2.111683 2.266761 3.254100 4.675077 2.907354 18 O 3.259737 1.388604 2.109473 3.226944 4.374511 19 C 3.167594 2.241406 3.144534 4.495019 4.117112 20 H 3.576756 2.839462 3.510204 5.268122 4.963878 21 H 4.049459 3.097624 4.044142 4.906910 4.404515 22 H 4.874989 3.402225 3.993166 2.449601 4.279767 23 H 4.133296 3.785769 4.742464 4.264358 2.479097 11 12 13 14 15 11 C 0.000000 12 H 1.099104 0.000000 13 H 1.098407 1.743916 0.000000 14 C 1.548086 2.193221 2.177035 0.000000 15 H 2.197972 2.368898 2.752742 1.096741 0.000000 16 H 2.162464 2.994993 2.299839 1.099109 1.755180 17 O 4.297617 4.323097 5.385119 3.951294 4.185460 18 O 3.944853 3.909084 4.910784 4.419819 4.938100 19 C 4.791210 4.782614 5.841496 4.840293 5.231770 20 H 5.576847 5.385331 6.636191 5.677852 5.926194 21 H 5.388237 5.557350 6.390515 5.360954 5.881257 22 H 3.508539 4.262423 4.001347 3.948509 4.973259 23 H 4.035723 4.803278 4.764126 3.469468 4.308650 16 17 18 19 20 16 H 0.000000 17 O 4.867534 0.000000 18 O 5.323390 2.285754 0.000000 19 C 5.750297 1.417767 1.421893 0.000000 20 H 6.653233 2.071814 2.077228 1.104621 0.000000 21 H 6.145658 2.063994 2.060014 1.093431 1.807332 22 H 4.230266 4.196807 3.189587 3.961343 4.987936 23 H 3.710532 3.198949 3.746076 3.648292 4.729353 21 22 23 21 H 0.000000 22 H 3.817697 0.000000 23 H 3.381973 2.492136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723073 -0.557089 1.509891 2 6 0 0.998951 -1.339180 0.398858 3 6 0 1.200364 1.375013 0.152326 4 6 0 0.874810 0.841016 1.388547 5 6 0 -0.740312 -0.672615 -0.898464 6 1 0 -0.410801 -1.307851 -1.709386 7 6 0 -0.764474 0.713703 -0.885353 8 1 0 -0.500355 1.386848 -1.689396 9 1 0 1.166110 2.455697 0.021463 10 1 0 0.767107 -2.402087 0.422204 11 6 0 2.048729 0.614438 -0.849983 12 1 0 1.657280 0.772226 -1.864823 13 1 0 3.062682 1.036477 -0.866695 14 6 0 2.122532 -0.896119 -0.519318 15 1 0 2.160605 -1.501907 -1.432779 16 1 0 3.064280 -1.088108 0.013872 17 8 0 -1.800762 -1.154281 -0.127099 18 8 0 -1.775163 1.129205 -0.028564 19 6 0 -2.582479 -0.018284 0.202285 20 1 0 -3.480824 0.017129 -0.439516 21 1 0 -2.864703 -0.054518 1.258044 22 1 0 0.502571 1.493630 2.174295 23 1 0 0.196272 -0.972226 2.365286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702698 1.0040163 0.9318211 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 650.4346318470 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= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002360 0.002482 0.001777 Ang= 0.44 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=164758057. 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) = -500.489336308 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002664 -0.000428362 -0.001058469 2 6 0.000583003 -0.001325981 0.000513887 3 6 -0.000376378 0.001381974 0.000615529 4 6 -0.000227778 0.000297793 0.000153580 5 6 -0.000866123 -0.000478586 0.000778599 6 1 0.000882715 0.000100946 -0.000240820 7 6 -0.000493181 0.001070359 -0.000904666 8 1 -0.000724814 0.000129964 0.000168090 9 1 0.000712579 0.000071275 -0.000251782 10 1 -0.000555812 0.000151233 0.000399614 11 6 0.001385034 -0.000972310 -0.000927404 12 1 -0.000518312 -0.001054482 -0.000623716 13 1 -0.000096441 0.000419668 0.000887805 14 6 -0.000561061 0.000527458 0.001623959 15 1 0.000865907 -0.000486239 -0.000161004 16 1 -0.000499117 0.000958780 -0.000903451 17 8 -0.000467848 0.000649434 -0.000271713 18 8 0.001124629 -0.000261411 -0.000310108 19 6 0.000150349 -0.000688096 0.000337389 20 1 -0.000000206 -0.000190772 0.000047759 21 1 -0.000069493 0.000095119 0.000009284 22 1 -0.000071215 0.000032251 0.000032355 23 1 -0.000173773 -0.000000014 0.000085285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623959 RMS 0.000637976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794674 RMS 0.000277834 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00112 0.00270 0.00443 0.00508 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02843 0.03221 0.03507 Eigenvalues --- 0.03598 0.04073 0.04364 0.04639 0.05182 Eigenvalues --- 0.05183 0.05468 0.07192 0.07199 0.07503 Eigenvalues --- 0.07547 0.07945 0.08533 0.09165 0.09437 Eigenvalues --- 0.09620 0.10141 0.10667 0.10960 0.11796 Eigenvalues --- 0.11858 0.12599 0.14482 0.18302 0.18958 Eigenvalues --- 0.23051 0.25465 0.25616 0.25741 0.28545 Eigenvalues --- 0.29097 0.29877 0.30400 0.31495 0.31895 Eigenvalues --- 0.31931 0.32752 0.33965 0.35268 0.35270 Eigenvalues --- 0.35970 0.36064 0.37317 0.38792 0.39094 Eigenvalues --- 0.41410 0.41510 0.43825 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56254 -0.56052 -0.17475 0.17403 0.15842 D67 R13 D33 D54 D3 1 -0.15406 0.12329 -0.12048 0.11521 0.11430 RFO step: Lambda0=2.582179632D-07 Lambda=-1.38498617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06250478 RMS(Int)= 0.00215619 Iteration 2 RMS(Cart)= 0.00275299 RMS(Int)= 0.00049488 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00049487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61996 -0.00079 0.00000 -0.00799 -0.00796 2.61200 R2 2.66743 -0.00070 0.00000 -0.00396 -0.00383 2.66360 R3 2.05412 -0.00002 0.00000 -0.00002 -0.00002 2.05411 R4 4.28946 -0.00007 0.00000 0.03013 0.03006 4.31952 R5 2.05630 0.00001 0.00000 0.00096 0.00096 2.05727 R6 2.86702 -0.00032 0.00000 -0.00232 -0.00238 2.86465 R7 2.61806 -0.00029 0.00000 -0.00508 -0.00498 2.61308 R8 4.38103 -0.00023 0.00000 -0.01636 -0.01636 4.36467 R9 2.05813 -0.00003 0.00000 0.00014 0.00014 2.05827 R10 2.86767 -0.00062 0.00000 -0.00482 -0.00475 2.86292 R11 2.05439 -0.00002 0.00000 -0.00009 -0.00009 2.05430 R12 2.04379 -0.00005 0.00000 -0.00017 -0.00017 2.04362 R13 2.62028 -0.00058 0.00000 -0.00528 -0.00600 2.61428 R14 2.63991 0.00001 0.00000 -0.00636 -0.00644 2.63347 R15 2.04350 -0.00002 0.00000 -0.00068 -0.00068 2.04282 R16 2.62408 0.00068 0.00000 0.00909 0.00879 2.63288 R17 2.07700 0.00063 0.00000 0.00243 0.00243 2.07944 R18 2.07569 -0.00004 0.00000 0.00050 0.00050 2.07619 R19 2.92546 0.00058 0.00000 0.01341 0.01340 2.93886 R20 2.07254 -0.00014 0.00000 0.00094 0.00094 2.07348 R21 2.07701 0.00018 0.00000 0.00035 0.00035 2.07736 R22 2.67919 0.00058 0.00000 0.01097 0.01152 2.69071 R23 2.68699 -0.00048 0.00000 -0.00668 -0.00631 2.68068 R24 2.08743 -0.00001 0.00000 -0.00049 -0.00049 2.08694 R25 2.06629 0.00000 0.00000 0.00040 0.00040 2.06669 A1 2.05834 0.00019 0.00000 0.00563 0.00505 2.06339 A2 2.10787 -0.00006 0.00000 -0.00420 -0.00394 2.10393 A3 2.09211 -0.00012 0.00000 -0.00078 -0.00052 2.09159 A4 1.71114 0.00034 0.00000 -0.00251 -0.00243 1.70871 A5 2.08453 -0.00006 0.00000 -0.00700 -0.00702 2.07751 A6 2.05738 0.00019 0.00000 0.02294 0.02259 2.07997 A7 1.70707 0.00002 0.00000 0.01854 0.01899 1.72606 A8 1.70703 -0.00026 0.00000 -0.02489 -0.02550 1.68153 A9 2.04433 -0.00017 0.00000 -0.01202 -0.01153 2.03280 A10 1.66121 0.00037 0.00000 0.02890 0.02878 1.68999 A11 2.07405 -0.00009 0.00000 -0.00235 -0.00207 2.07198 A12 2.12652 0.00042 0.00000 0.00432 0.00381 2.13033 A13 1.77482 -0.00012 0.00000 -0.02465 -0.02410 1.75072 A14 1.60601 -0.00039 0.00000 -0.00479 -0.00545 1.60056 A15 2.02144 -0.00028 0.00000 -0.00219 -0.00194 2.01950 A16 2.07572 -0.00020 0.00000 -0.00405 -0.00458 2.07114 A17 2.08938 0.00004 0.00000 0.00247 0.00266 2.09204 A18 2.08749 0.00015 0.00000 0.00328 0.00357 2.09106 A19 1.59340 0.00019 0.00000 -0.01926 -0.01851 1.57490 A20 1.87711 -0.00017 0.00000 -0.00287 -0.00471 1.87240 A21 1.73637 0.00011 0.00000 0.02073 0.02180 1.75817 A22 2.21384 0.00006 0.00000 0.00303 0.00309 2.21694 A23 2.02949 -0.00027 0.00000 -0.00262 -0.00242 2.02707 A24 1.90315 0.00012 0.00000 0.00207 0.00184 1.90499 A25 1.84903 0.00005 0.00000 0.01286 0.01124 1.86027 A26 1.51901 -0.00013 0.00000 0.00515 0.00579 1.52480 A27 1.82899 -0.00001 0.00000 -0.01371 -0.01269 1.81630 A28 2.22822 0.00016 0.00000 -0.00323 -0.00314 2.22509 A29 1.89408 -0.00003 0.00000 0.00494 0.00471 1.89879 A30 2.03788 -0.00009 0.00000 -0.00547 -0.00531 2.03257 A31 1.91644 -0.00013 0.00000 -0.00200 -0.00146 1.91497 A32 1.91085 0.00011 0.00000 -0.00726 -0.00681 1.90404 A33 1.95479 -0.00034 0.00000 0.00471 0.00294 1.95773 A34 1.83336 -0.00007 0.00000 0.00088 0.00063 1.83399 A35 1.93294 0.00068 0.00000 0.01237 0.01261 1.94555 A36 1.91151 -0.00023 0.00000 -0.00925 -0.00845 1.90306 A37 1.95942 -0.00021 0.00000 0.00761 0.00531 1.96473 A38 1.94815 0.00001 0.00000 -0.01270 -0.01204 1.93611 A39 1.86498 0.00014 0.00000 0.01104 0.01149 1.87646 A40 1.94198 -0.00009 0.00000 -0.01121 -0.01065 1.93132 A41 1.89116 0.00034 0.00000 0.01501 0.01558 1.90674 A42 1.85232 -0.00016 0.00000 -0.00868 -0.00890 1.84341 A43 1.84477 -0.00001 0.00000 0.00232 0.00165 1.84643 A44 1.84622 0.00009 0.00000 0.00604 0.00484 1.85106 A45 1.87114 -0.00014 0.00000 0.00200 0.00181 1.87295 A46 1.91677 0.00016 0.00000 0.00172 0.00195 1.91872 A47 1.91780 -0.00002 0.00000 -0.00776 -0.00789 1.90991 A48 1.91936 -0.00013 0.00000 -0.00368 -0.00352 1.91584 A49 1.90715 0.00011 0.00000 0.00801 0.00795 1.91511 A50 1.93066 0.00003 0.00000 -0.00022 -0.00023 1.93043 D1 -1.19243 0.00011 0.00000 0.01331 0.01408 -1.17835 D2 -3.00276 -0.00011 0.00000 -0.00509 -0.00485 -3.00761 D3 0.61035 0.00005 0.00000 -0.01090 -0.01117 0.59918 D4 1.71113 0.00015 0.00000 0.01629 0.01680 1.72793 D5 -0.09921 -0.00007 0.00000 -0.00211 -0.00212 -0.10133 D6 -2.76928 0.00009 0.00000 -0.00791 -0.00845 -2.77773 D7 0.07595 -0.00005 0.00000 -0.02690 -0.02708 0.04887 D8 2.95341 -0.00003 0.00000 -0.01918 -0.01947 2.93393 D9 -2.82982 -0.00010 0.00000 -0.02936 -0.02930 -2.85912 D10 0.04763 -0.00008 0.00000 -0.02164 -0.02169 0.02594 D11 3.11861 0.00012 0.00000 0.06837 0.06837 -3.09620 D12 0.85822 0.00002 0.00000 0.07416 0.07402 0.93224 D13 -1.12387 -0.00010 0.00000 0.06415 0.06437 -1.05950 D14 -1.04655 0.00015 0.00000 0.06508 0.06524 -0.98131 D15 2.97625 0.00005 0.00000 0.07088 0.07089 3.04714 D16 0.99416 -0.00008 0.00000 0.06087 0.06124 1.05540 D17 1.02879 -0.00009 0.00000 0.05116 0.05153 1.08031 D18 -1.23160 -0.00019 0.00000 0.05695 0.05717 -1.17443 D19 3.06949 -0.00031 0.00000 0.04694 0.04753 3.11702 D20 -0.80678 0.00001 0.00000 0.08751 0.08763 -0.71915 D21 -3.00108 0.00028 0.00000 0.10653 0.10706 -2.89403 D22 1.26422 0.00039 0.00000 0.11714 0.11740 1.38163 D23 0.99841 0.00030 0.00000 0.07637 0.07555 1.07397 D24 -1.19589 0.00058 0.00000 0.09539 0.09498 -1.10091 D25 3.06941 0.00068 0.00000 0.10600 0.10533 -3.10844 D26 2.79545 0.00014 0.00000 0.08076 0.08055 2.87600 D27 0.60115 0.00041 0.00000 0.09978 0.09998 0.70112 D28 -1.41673 0.00052 0.00000 0.11040 0.11032 -1.30641 D29 1.12116 -0.00015 0.00000 0.00611 0.00544 1.12661 D30 -1.75658 -0.00015 0.00000 -0.00148 -0.00202 -1.75860 D31 2.97799 -0.00009 0.00000 -0.00597 -0.00603 2.97196 D32 0.10024 -0.00009 0.00000 -0.01356 -0.01350 0.08675 D33 -0.54770 0.00002 0.00000 -0.00715 -0.00709 -0.55478 D34 2.85774 0.00002 0.00000 -0.01474 -0.01455 2.84319 D35 -1.14260 0.00025 0.00000 0.08001 0.08029 -1.06231 D36 2.89905 0.00011 0.00000 0.07968 0.07977 2.97881 D37 0.85851 0.00024 0.00000 0.08501 0.08469 0.94320 D38 3.03080 0.00026 0.00000 0.07959 0.07989 3.11068 D39 0.78925 0.00012 0.00000 0.07927 0.07936 0.86862 D40 -1.25128 0.00024 0.00000 0.08459 0.08429 -1.16700 D41 0.99062 0.00067 0.00000 0.08661 0.08638 1.07701 D42 -1.25092 0.00052 0.00000 0.08628 0.08586 -1.16506 D43 2.99173 0.00065 0.00000 0.09160 0.09078 3.08251 D44 2.45231 0.00046 0.00000 0.09725 0.09701 2.54932 D45 -1.82659 0.00036 0.00000 0.09313 0.09316 -1.73343 D46 0.29721 -0.00008 0.00000 0.07951 0.07973 0.37695 D47 0.75294 0.00022 0.00000 0.06559 0.06589 0.81883 D48 2.75722 0.00012 0.00000 0.06147 0.06204 2.81926 D49 -1.40216 -0.00032 0.00000 0.04785 0.04862 -1.35355 D50 -1.06255 0.00060 0.00000 0.09602 0.09590 -0.96665 D51 0.94173 0.00050 0.00000 0.09189 0.09206 1.03379 D52 3.06553 0.00006 0.00000 0.07827 0.07863 -3.13902 D53 0.16540 -0.00020 0.00000 -0.08817 -0.08814 0.07726 D54 1.88930 -0.00025 0.00000 -0.07205 -0.07246 1.81684 D55 -1.79061 -0.00019 0.00000 -0.08082 -0.08110 -1.87171 D56 -1.67526 -0.00034 0.00000 -0.06113 -0.06063 -1.73589 D57 0.04864 -0.00040 0.00000 -0.04500 -0.04495 0.00369 D58 2.65192 -0.00034 0.00000 -0.05377 -0.05359 2.59833 D59 2.03255 -0.00010 0.00000 -0.06486 -0.06453 1.96802 D60 -2.52673 -0.00015 0.00000 -0.04874 -0.04885 -2.57558 D61 0.07654 -0.00010 0.00000 -0.05751 -0.05749 0.01905 D62 2.10125 -0.00011 0.00000 0.03126 0.03004 2.13130 D63 -2.50284 0.00010 0.00000 0.01945 0.01961 -2.48323 D64 0.13947 -0.00001 0.00000 0.02460 0.02486 0.16433 D65 -2.22922 0.00002 0.00000 0.05440 0.05582 -2.17340 D66 -0.25989 0.00006 0.00000 0.06464 0.06455 -0.19534 D67 2.40988 0.00020 0.00000 0.05728 0.05730 2.46718 D68 0.33855 0.00000 0.00000 -0.11198 -0.11188 0.22667 D69 2.53621 -0.00022 0.00000 -0.13180 -0.13204 2.40417 D70 -1.71697 -0.00026 0.00000 -0.13964 -0.13962 -1.85659 D71 -1.80724 -0.00008 0.00000 -0.12175 -0.12142 -1.92865 D72 0.39043 -0.00030 0.00000 -0.14157 -0.14158 0.24885 D73 2.42043 -0.00034 0.00000 -0.14941 -0.14916 2.27127 D74 2.46198 -0.00024 0.00000 -0.12446 -0.12436 2.33761 D75 -1.62354 -0.00047 0.00000 -0.14427 -0.14452 -1.76807 D76 0.40646 -0.00051 0.00000 -0.15211 -0.15210 0.25436 D77 -0.29849 0.00005 0.00000 0.01534 0.01508 -0.28341 D78 1.78637 -0.00011 0.00000 0.01306 0.01300 1.79937 D79 -2.36929 0.00001 0.00000 0.00886 0.00886 -2.36042 D80 0.34562 -0.00013 0.00000 -0.05050 -0.05010 0.29552 D81 -1.73757 -0.00016 0.00000 -0.05169 -0.05153 -1.78911 D82 2.42329 -0.00017 0.00000 -0.05422 -0.05411 2.36918 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.254849 0.001800 NO RMS Displacement 0.062637 0.001200 NO Predicted change in Energy=-1.025575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746738 0.706932 1.520557 2 6 0 -1.066308 1.364711 0.347651 3 6 0 -1.149007 -1.361150 0.367271 4 6 0 -0.819677 -0.700602 1.536591 5 6 0 0.701757 0.643563 -0.908826 6 1 0 0.363262 1.247318 -1.739733 7 6 0 0.721127 -0.737816 -0.836341 8 1 0 0.406055 -1.440895 -1.594629 9 1 0 -1.050365 -2.445324 0.333087 10 1 0 -0.894495 2.437590 0.279909 11 6 0 -2.073383 -0.752395 -0.667209 12 1 0 -1.758623 -1.062807 -1.674896 13 1 0 -3.080745 -1.172186 -0.540417 14 6 0 -2.150288 0.796194 -0.546634 15 1 0 -2.124756 1.263453 -1.539079 16 1 0 -3.119676 1.078111 -0.111600 17 8 0 1.768953 1.154930 -0.172859 18 8 0 1.788323 -1.130093 -0.031121 19 6 0 2.574830 0.032858 0.171968 20 1 0 3.468220 -0.002511 -0.476272 21 1 0 2.865194 0.103056 1.224022 22 1 0 -0.394289 -1.255253 2.369159 23 1 0 -0.244022 1.231703 2.328908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382211 0.000000 3 C 2.401843 2.727185 0.000000 4 C 1.409514 2.395814 1.382784 0.000000 5 C 2.829145 2.285792 3.012080 3.178303 0.000000 6 H 3.486203 2.532711 3.678386 3.990994 1.081436 7 C 3.129999 3.002896 2.309681 2.829536 1.383415 8 H 3.955563 3.716414 2.504721 3.443108 2.214211 9 H 3.382158 3.810096 1.089189 2.132063 3.762114 10 H 2.134530 1.088659 3.808258 3.381287 2.679486 11 C 2.945495 2.554658 1.514993 2.535981 3.115843 12 H 3.790357 3.234631 2.151996 3.365481 3.090636 13 H 3.636796 3.358938 2.142713 3.106249 4.211887 14 C 2.500240 1.515905 2.547924 2.889767 2.879000 15 H 3.401473 2.165713 3.387446 3.875628 2.961529 16 H 2.903884 2.123528 3.172199 3.342208 3.927818 17 O 3.065463 2.890268 3.890615 3.614724 1.393575 18 O 3.494124 3.810044 2.973215 3.073084 2.257620 19 C 3.647723 3.881055 3.981000 3.731332 2.247105 20 H 4.717680 4.807295 4.886332 4.788007 2.873644 21 H 3.674052 4.220961 4.357950 3.784421 3.085718 22 H 2.166682 3.376730 2.142047 1.087088 3.943603 23 H 1.086987 2.149238 3.374893 2.166322 3.423935 6 7 8 9 10 6 H 0.000000 7 C 2.210189 0.000000 8 H 2.692466 1.081014 0.000000 9 H 4.464361 2.724212 2.616510 0.000000 10 H 2.660386 3.733557 4.499774 4.885690 0.000000 11 C 3.329624 2.799662 2.735279 2.216566 3.530270 12 H 3.137400 2.637794 2.198914 2.538696 4.101312 13 H 4.376476 3.838031 3.652580 2.550751 4.299198 14 C 2.818676 3.268355 3.554962 3.534286 2.225841 15 H 2.496149 3.549362 3.704266 4.291194 2.490152 16 H 3.848416 4.309827 4.579907 4.110278 2.636833 17 O 2.107034 2.262881 3.258409 4.600692 2.990681 18 O 3.256107 1.393258 2.109934 3.149703 4.474664 19 C 3.165525 2.246518 3.161709 4.394245 4.222630 20 H 3.577592 2.866503 3.563219 5.200000 5.055609 21 H 4.043865 3.090175 4.046720 4.756008 4.525115 22 H 4.870290 3.433238 4.048040 2.447916 4.272266 23 H 4.113742 3.850886 4.791610 4.260754 2.464889 11 12 13 14 15 11 C 0.000000 12 H 1.100392 0.000000 13 H 1.098671 1.745569 0.000000 14 C 1.555178 2.209584 2.177225 0.000000 15 H 2.196915 2.358810 2.800638 1.097237 0.000000 16 H 2.180409 2.979914 2.291121 1.099293 1.749832 17 O 4.318080 4.429251 5.391673 3.953334 4.127869 18 O 3.931925 3.909904 4.895812 4.414634 4.828580 19 C 4.788186 4.836343 5.826247 4.840023 5.150549 20 H 5.595368 5.466335 6.652908 5.675431 5.832118 21 H 5.357060 5.580560 6.331957 5.363835 5.820726 22 H 3.505959 4.272331 3.961007 3.974143 4.961120 23 H 4.032359 4.856875 4.696670 3.477393 4.301103 16 17 18 19 20 16 H 0.000000 17 O 4.889616 0.000000 18 O 5.382481 2.289497 0.000000 19 C 5.796583 1.423864 1.418554 0.000000 20 H 6.685888 2.078277 2.071631 1.104360 0.000000 21 H 6.209130 2.063847 2.062933 1.093643 1.807148 22 H 4.361935 4.117093 3.246660 3.911847 4.958308 23 H 3.774792 3.211978 3.908740 3.746405 4.813840 21 22 23 21 H 0.000000 22 H 3.712219 0.000000 23 H 3.487384 2.491817 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775464 -0.670057 1.476878 2 6 0 1.057127 -1.358700 0.311999 3 6 0 1.148538 1.366444 0.259368 4 6 0 0.853068 0.737144 1.454680 5 6 0 -0.746290 -0.663135 -0.908133 6 1 0 -0.435114 -1.289131 -1.733240 7 6 0 -0.759308 0.719705 -0.870447 8 1 0 -0.465418 1.402048 -1.655705 9 1 0 1.052143 2.449760 0.200482 10 1 0 0.880118 -2.432302 0.276978 11 6 0 2.039093 0.728054 -0.786851 12 1 0 1.694662 1.013881 -1.792103 13 1 0 3.051106 1.147139 -0.701547 14 6 0 2.115010 -0.817239 -0.629103 15 1 0 2.057809 -1.309528 -1.608036 16 1 0 3.096373 -1.091634 -0.216698 17 8 0 -1.792057 -1.151562 -0.127197 18 8 0 -1.800258 1.136387 -0.043425 19 6 0 -2.583677 -0.018040 0.213180 20 1 0 -3.496321 0.004171 -0.408269 21 1 0 -2.842013 -0.060320 1.275033 22 1 0 0.454944 1.314422 2.285346 23 1 0 0.296080 -1.172168 2.313308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560336 1.0006721 0.9302677 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.6091581488 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= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.030327 -0.002380 -0.006417 Ang= -3.56 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=164758057. 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) = -500.490109853 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000118432 0.000481342 0.001245545 2 6 -0.000733079 0.001179860 -0.000832368 3 6 0.000300377 -0.001733093 -0.001227603 4 6 0.000029830 -0.000472272 0.000040007 5 6 -0.001037926 0.000784033 0.000425330 6 1 -0.000344868 -0.000016274 -0.000017040 7 6 0.002523865 -0.000721191 0.000653483 8 1 0.000195225 -0.000037730 -0.000032425 9 1 0.000068949 -0.000055617 -0.000090645 10 1 -0.000060818 -0.000005641 -0.000166151 11 6 -0.001101076 0.000350310 0.001015276 12 1 -0.000950223 0.000675558 0.000433082 13 1 0.000144367 -0.000156694 0.000476723 14 6 0.000822838 -0.000300334 -0.001318268 15 1 0.000477618 0.000254151 -0.000003816 16 1 0.000112609 -0.000353470 -0.000119487 17 8 0.001908562 -0.001586874 0.000208275 18 8 -0.002191920 -0.000618719 -0.000186126 19 6 -0.000421028 0.002168533 -0.000554377 20 1 0.000065053 0.000404638 0.000065769 21 1 0.000001654 -0.000289245 0.000008646 22 1 -0.000001577 -0.000020942 -0.000000553 23 1 0.000073136 0.000069669 -0.000023279 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523865 RMS 0.000786285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001627874 RMS 0.000358777 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00121 0.00273 0.00452 0.00510 Eigenvalues --- 0.01346 0.01452 0.01505 0.01609 0.02306 Eigenvalues --- 0.02382 0.02537 0.02845 0.03222 0.03510 Eigenvalues --- 0.03618 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05186 0.05472 0.07202 0.07223 0.07508 Eigenvalues --- 0.07551 0.07946 0.08543 0.09210 0.09458 Eigenvalues --- 0.09647 0.10155 0.10676 0.10966 0.11807 Eigenvalues --- 0.11868 0.12631 0.14530 0.18470 0.18989 Eigenvalues --- 0.23134 0.25515 0.25764 0.25810 0.28633 Eigenvalues --- 0.29225 0.29884 0.30411 0.31509 0.31907 Eigenvalues --- 0.31977 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37378 0.38792 0.39105 Eigenvalues --- 0.41490 0.41587 0.43857 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56202 0.56146 0.17518 -0.17379 -0.15768 D67 R13 D33 D3 D46 1 0.15423 -0.12361 0.11990 -0.11518 -0.11489 RFO step: Lambda0=1.533141813D-07 Lambda=-6.07467917D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03606215 RMS(Int)= 0.00094932 Iteration 2 RMS(Cart)= 0.00116457 RMS(Int)= 0.00028035 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 0.00106 0.00000 0.00172 0.00173 2.61373 R2 2.66360 0.00104 0.00000 0.00406 0.00402 2.66762 R3 2.05411 0.00005 0.00000 0.00020 0.00020 2.05431 R4 4.31952 -0.00010 0.00000 0.00113 0.00110 4.32063 R5 2.05727 -0.00001 0.00000 0.00029 0.00029 2.05756 R6 2.86465 -0.00002 0.00000 -0.00248 -0.00241 2.86223 R7 2.61308 0.00056 0.00000 -0.00011 -0.00016 2.61293 R8 4.36467 0.00052 0.00000 0.01586 0.01586 4.38052 R9 2.05827 0.00007 0.00000 -0.00022 -0.00022 2.05804 R10 2.86292 0.00045 0.00000 -0.00226 -0.00225 2.86067 R11 2.05430 0.00001 0.00000 0.00000 0.00000 2.05430 R12 2.04362 0.00011 0.00000 0.00012 0.00012 2.04374 R13 2.61428 0.00063 0.00000 -0.00115 -0.00136 2.61291 R14 2.63347 0.00045 0.00000 0.00466 0.00462 2.63809 R15 2.04282 -0.00001 0.00000 0.00017 0.00017 2.04300 R16 2.63288 -0.00147 0.00000 -0.00777 -0.00783 2.62505 R17 2.07944 -0.00086 0.00000 -0.00279 -0.00279 2.07665 R18 2.07619 -0.00002 0.00000 -0.00011 -0.00011 2.07607 R19 2.93886 -0.00010 0.00000 0.00447 0.00458 2.94344 R20 2.07348 0.00012 0.00000 0.00083 0.00083 2.07431 R21 2.07736 -0.00024 0.00000 -0.00083 -0.00083 2.07653 R22 2.69071 -0.00163 0.00000 -0.01302 -0.01289 2.67782 R23 2.68068 0.00126 0.00000 0.01102 0.01114 2.69182 R24 2.08694 0.00000 0.00000 0.00009 0.00009 2.08703 R25 2.06669 -0.00001 0.00000 0.00016 0.00016 2.06685 A1 2.06339 -0.00024 0.00000 0.00231 0.00198 2.06537 A2 2.10393 0.00004 0.00000 -0.00354 -0.00340 2.10053 A3 2.09159 0.00017 0.00000 -0.00048 -0.00030 2.09129 A4 1.70871 -0.00033 0.00000 0.00102 0.00136 1.71007 A5 2.07751 0.00011 0.00000 0.00086 0.00087 2.07838 A6 2.07997 -0.00020 0.00000 0.01095 0.01045 2.09041 A7 1.72606 0.00006 0.00000 0.00327 0.00322 1.72928 A8 1.68153 0.00025 0.00000 -0.01659 -0.01686 1.66467 A9 2.03280 0.00010 0.00000 -0.00629 -0.00589 2.02691 A10 1.68999 -0.00042 0.00000 -0.00249 -0.00213 1.68786 A11 2.07198 0.00019 0.00000 0.00422 0.00419 2.07617 A12 2.13033 -0.00061 0.00000 -0.01193 -0.01242 2.11791 A13 1.75072 0.00004 0.00000 -0.00709 -0.00708 1.74364 A14 1.60056 0.00056 0.00000 0.02214 0.02179 1.62236 A15 2.01950 0.00035 0.00000 0.00284 0.00328 2.02278 A16 2.07114 0.00025 0.00000 0.00149 0.00112 2.07226 A17 2.09204 -0.00010 0.00000 -0.00300 -0.00280 2.08925 A18 2.09106 -0.00013 0.00000 0.00209 0.00226 2.09332 A19 1.57490 -0.00026 0.00000 -0.01267 -0.01259 1.56231 A20 1.87240 0.00039 0.00000 0.00323 0.00301 1.87541 A21 1.75817 0.00022 0.00000 0.01746 0.01764 1.77581 A22 2.21694 -0.00012 0.00000 0.00131 0.00112 2.21806 A23 2.02707 0.00029 0.00000 0.00041 0.00052 2.02759 A24 1.90499 -0.00033 0.00000 -0.00465 -0.00459 1.90040 A25 1.86027 -0.00013 0.00000 0.00013 -0.00010 1.86017 A26 1.52480 0.00003 0.00000 0.00365 0.00377 1.52857 A27 1.81630 -0.00006 0.00000 -0.01577 -0.01562 1.80068 A28 2.22509 -0.00019 0.00000 -0.00161 -0.00183 2.22326 A29 1.89879 0.00024 0.00000 0.00487 0.00499 1.90378 A30 2.03257 0.00001 0.00000 0.00207 0.00212 2.03468 A31 1.91497 0.00026 0.00000 0.00480 0.00525 1.92023 A32 1.90404 -0.00025 0.00000 -0.01036 -0.00978 1.89426 A33 1.95773 0.00043 0.00000 0.00993 0.00828 1.96601 A34 1.83399 0.00004 0.00000 0.00050 0.00025 1.83424 A35 1.94555 -0.00084 0.00000 -0.00748 -0.00699 1.93856 A36 1.90306 0.00035 0.00000 0.00175 0.00225 1.90530 A37 1.96473 0.00032 0.00000 0.00570 0.00408 1.96881 A38 1.93611 -0.00009 0.00000 -0.00779 -0.00717 1.92894 A39 1.87646 -0.00024 0.00000 0.00194 0.00231 1.87877 A40 1.93132 0.00010 0.00000 0.00218 0.00264 1.93397 A41 1.90674 -0.00028 0.00000 -0.00070 -0.00019 1.90654 A42 1.84341 0.00017 0.00000 -0.00174 -0.00199 1.84143 A43 1.84643 0.00007 0.00000 0.00401 0.00386 1.85028 A44 1.85106 -0.00023 0.00000 -0.00401 -0.00419 1.84687 A45 1.87295 0.00025 0.00000 0.00026 0.00032 1.87327 A46 1.91872 -0.00031 0.00000 -0.00065 -0.00067 1.91804 A47 1.90991 0.00011 0.00000 0.00729 0.00728 1.91719 A48 1.91584 0.00027 0.00000 0.00191 0.00190 1.91773 A49 1.91511 -0.00027 0.00000 -0.00772 -0.00773 1.90738 A50 1.93043 -0.00005 0.00000 -0.00105 -0.00106 1.92937 D1 -1.17835 0.00004 0.00000 0.01293 0.01293 -1.16542 D2 -3.00761 0.00014 0.00000 0.00820 0.00804 -2.99957 D3 0.59918 0.00009 0.00000 -0.00310 -0.00342 0.59576 D4 1.72793 -0.00008 0.00000 0.00472 0.00484 1.73277 D5 -0.10133 0.00002 0.00000 -0.00001 -0.00005 -0.10138 D6 -2.77773 -0.00003 0.00000 -0.01131 -0.01151 -2.78924 D7 0.04887 -0.00015 0.00000 -0.02565 -0.02562 0.02325 D8 2.93393 -0.00008 0.00000 -0.02280 -0.02270 2.91123 D9 -2.85912 -0.00001 0.00000 -0.01706 -0.01714 -2.87626 D10 0.02594 0.00005 0.00000 -0.01421 -0.01422 0.01172 D11 -3.09620 -0.00004 0.00000 0.01302 0.01296 -3.08324 D12 0.93224 0.00009 0.00000 0.01590 0.01605 0.94829 D13 -1.05950 0.00023 0.00000 0.01248 0.01243 -1.04707 D14 -0.98131 0.00000 0.00000 0.01504 0.01507 -0.96624 D15 3.04714 0.00013 0.00000 0.01792 0.01815 3.06529 D16 1.05540 0.00027 0.00000 0.01449 0.01454 1.06993 D17 1.08031 0.00018 0.00000 0.00529 0.00571 1.08602 D18 -1.17443 0.00031 0.00000 0.00817 0.00879 -1.16563 D19 3.11702 0.00045 0.00000 0.00475 0.00517 3.12219 D20 -0.71915 0.00028 0.00000 0.07379 0.07373 -0.64542 D21 -2.89403 -0.00002 0.00000 0.07262 0.07272 -2.82130 D22 1.38163 -0.00004 0.00000 0.07769 0.07755 1.45917 D23 1.07397 0.00000 0.00000 0.06770 0.06759 1.14156 D24 -1.10091 -0.00030 0.00000 0.06653 0.06658 -1.03433 D25 -3.10844 -0.00032 0.00000 0.07160 0.07141 -3.03704 D26 2.87600 0.00023 0.00000 0.06105 0.06100 2.93700 D27 0.70112 -0.00007 0.00000 0.05988 0.05999 0.76111 D28 -1.30641 -0.00009 0.00000 0.06495 0.06481 -1.24160 D29 1.12661 0.00019 0.00000 0.01123 0.01115 1.13776 D30 -1.75860 0.00012 0.00000 0.00915 0.00899 -1.74961 D31 2.97196 0.00004 0.00000 0.00259 0.00270 2.97466 D32 0.08675 -0.00003 0.00000 0.00051 0.00054 0.08729 D33 -0.55478 -0.00009 0.00000 -0.01136 -0.01104 -0.56582 D34 2.84319 -0.00015 0.00000 -0.01344 -0.01320 2.82999 D35 -1.06231 -0.00012 0.00000 0.01894 0.01877 -1.04354 D36 2.97881 0.00009 0.00000 0.01936 0.01942 2.99823 D37 0.94320 0.00007 0.00000 0.01745 0.01743 0.96063 D38 3.11068 -0.00021 0.00000 0.01699 0.01672 3.12741 D39 0.86862 0.00000 0.00000 0.01741 0.01738 0.88600 D40 -1.16700 -0.00002 0.00000 0.01550 0.01539 -1.15161 D41 1.07701 -0.00069 0.00000 0.01014 0.00953 1.08653 D42 -1.16506 -0.00049 0.00000 0.01056 0.01018 -1.15488 D43 3.08251 -0.00050 0.00000 0.00864 0.00819 3.09070 D44 2.54932 -0.00001 0.00000 0.08010 0.07988 2.62920 D45 -1.73343 0.00004 0.00000 0.07758 0.07760 -1.65583 D46 0.37695 0.00058 0.00000 0.07914 0.07906 0.45601 D47 0.81883 0.00021 0.00000 0.07047 0.07039 0.88922 D48 2.81926 0.00026 0.00000 0.06794 0.06811 2.88738 D49 -1.35355 0.00081 0.00000 0.06951 0.06958 -1.28397 D50 -0.96665 -0.00016 0.00000 0.06695 0.06686 -0.89979 D51 1.03379 -0.00011 0.00000 0.06443 0.06458 1.09837 D52 -3.13902 0.00044 0.00000 0.06599 0.06604 -3.07298 D53 0.07726 0.00006 0.00000 -0.02145 -0.02148 0.05578 D54 1.81684 -0.00008 0.00000 -0.01717 -0.01734 1.79951 D55 -1.87171 0.00008 0.00000 -0.00559 -0.00573 -1.87744 D56 -1.73589 0.00014 0.00000 -0.00776 -0.00761 -1.74350 D57 0.00369 0.00000 0.00000 -0.00347 -0.00347 0.00022 D58 2.59833 0.00016 0.00000 0.00810 0.00814 2.60647 D59 1.96802 0.00035 0.00000 -0.00196 -0.00185 1.96617 D60 -2.57558 0.00021 0.00000 0.00232 0.00229 -2.57329 D61 0.01905 0.00037 0.00000 0.01390 0.01390 0.03295 D62 2.13130 0.00021 0.00000 -0.00131 -0.00143 2.12987 D63 -2.48323 0.00009 0.00000 -0.00671 -0.00662 -2.48986 D64 0.16433 -0.00021 0.00000 -0.01124 -0.01122 0.15311 D65 -2.17340 -0.00008 0.00000 -0.00330 -0.00316 -2.17657 D66 -0.19534 -0.00015 0.00000 -0.00865 -0.00867 -0.20401 D67 2.46718 -0.00009 0.00000 0.00005 -0.00001 2.46717 D68 0.22667 -0.00057 0.00000 -0.10210 -0.10232 0.12435 D69 2.40417 -0.00038 0.00000 -0.10642 -0.10669 2.29749 D70 -1.85659 -0.00028 0.00000 -0.10768 -0.10770 -1.96428 D71 -1.92865 -0.00059 0.00000 -0.11014 -0.11009 -2.03874 D72 0.24885 -0.00040 0.00000 -0.11446 -0.11445 0.13440 D73 2.27127 -0.00030 0.00000 -0.11573 -0.11546 2.15581 D74 2.33761 -0.00038 0.00000 -0.10753 -0.10775 2.22987 D75 -1.76807 -0.00018 0.00000 -0.11185 -0.11211 -1.88018 D76 0.25436 -0.00008 0.00000 -0.11311 -0.11312 0.14123 D77 -0.28341 0.00012 0.00000 0.00589 0.00589 -0.27753 D78 1.79937 0.00042 0.00000 0.00797 0.00798 1.80734 D79 -2.36042 0.00023 0.00000 0.01094 0.01093 -2.34949 D80 0.29552 0.00013 0.00000 0.00164 0.00163 0.29715 D81 -1.78911 0.00020 0.00000 0.00120 0.00119 -1.78792 D82 2.36918 0.00026 0.00000 0.00625 0.00625 2.37543 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.193107 0.001800 NO RMS Displacement 0.036001 0.001200 NO Predicted change in Energy=-3.665358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762306 0.701426 1.525396 2 6 0 -1.077565 1.362735 0.352231 3 6 0 -1.138183 -1.369553 0.363093 4 6 0 -0.808354 -0.709448 1.532424 5 6 0 0.705661 0.662686 -0.895788 6 1 0 0.365141 1.283130 -1.713551 7 6 0 0.726777 -0.719097 -0.850287 8 1 0 0.407840 -1.406191 -1.621632 9 1 0 -1.022977 -2.451571 0.317948 10 1 0 -0.918138 2.438105 0.291624 11 6 0 -2.098113 -0.764492 -0.638920 12 1 0 -1.852786 -1.111992 -1.652167 13 1 0 -3.104889 -1.155734 -0.438229 14 6 0 -2.131636 0.791363 -0.573278 15 1 0 -2.038929 1.226080 -1.576934 16 1 0 -3.113122 1.116986 -0.201609 17 8 0 1.781684 1.155652 -0.155498 18 8 0 1.784688 -1.130921 -0.049747 19 6 0 2.578544 0.030737 0.172511 20 1 0 3.473777 0.003045 -0.473637 21 1 0 2.867157 0.074769 1.226554 22 1 0 -0.364623 -1.258797 2.358911 23 1 0 -0.274299 1.230470 2.340094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383124 0.000000 3 C 2.404410 2.732982 0.000000 4 C 1.411643 2.399848 1.382701 0.000000 5 C 2.831706 2.286377 3.019029 3.173516 0.000000 6 H 3.478547 2.520951 3.689059 3.985449 1.081499 7 C 3.143107 3.005948 2.318072 2.834436 1.382694 8 H 3.964225 3.710730 2.516081 3.451470 2.212646 9 H 3.386336 3.814850 1.089070 2.134480 3.762970 10 H 2.136008 1.088812 3.814681 3.385074 2.683056 11 C 2.935567 2.559100 1.513801 2.526111 3.156575 12 H 3.817661 3.277629 2.153664 3.375574 3.204253 13 H 3.576669 3.328296 2.134425 3.058875 4.246917 14 C 2.507506 1.514628 2.556032 2.904736 2.858465 15 H 3.395508 2.159762 3.363384 3.863766 2.883426 16 H 2.946450 2.123822 3.225236 3.413896 3.907860 17 O 3.082793 2.911354 3.895026 3.610537 1.396020 18 O 3.510805 3.817382 2.961513 3.066720 2.257679 19 C 3.666251 3.895337 3.976329 3.724018 2.246845 20 H 4.735849 4.821362 4.884089 4.782110 2.876770 21 H 3.695268 4.240770 4.344466 3.770667 3.085782 22 H 2.166881 3.377496 2.143351 1.087089 3.928189 23 H 1.087093 2.148099 3.378601 2.168139 3.428357 6 7 8 9 10 6 H 0.000000 7 C 2.210186 0.000000 8 H 2.691231 1.081107 0.000000 9 H 4.472343 2.725413 2.627171 0.000000 10 H 2.646035 3.738668 4.494150 4.890871 0.000000 11 C 3.378640 2.833150 2.767183 2.217600 3.537638 12 H 3.264900 2.729747 2.279894 2.522778 4.153924 13 H 4.428952 3.878416 3.715164 2.566195 4.269690 14 C 2.788539 3.244803 3.518129 3.541191 2.220899 15 H 2.408625 3.458448 3.594097 4.260030 2.493329 16 H 3.796298 4.305439 4.558515 4.168122 2.608944 17 O 2.109590 2.260585 3.255770 4.593728 3.022192 18 O 3.257453 1.389115 2.107678 3.124469 4.489962 19 C 3.166208 2.244417 3.161592 4.376524 4.246928 20 H 3.583242 2.865199 3.564240 5.183874 5.079770 21 H 4.045298 3.086214 4.043964 4.726638 4.559376 22 H 4.855810 3.432401 4.057480 2.453908 4.271667 23 H 4.104106 3.870593 4.807553 4.266968 2.463562 11 12 13 14 15 11 C 0.000000 12 H 1.098914 0.000000 13 H 1.098611 1.744512 0.000000 14 C 1.557600 2.205566 2.180974 0.000000 15 H 2.201306 2.346676 2.847096 1.097678 0.000000 16 H 2.182073 2.942942 2.285019 1.098855 1.748516 17 O 4.355855 4.537797 5.413044 3.952381 4.077073 18 O 3.944305 3.974837 4.905049 4.393957 4.744239 19 C 4.812684 4.926658 5.837990 4.829135 5.080400 20 H 5.626935 5.568170 6.680036 5.661451 5.753522 21 H 5.370126 5.654493 6.320678 5.361047 5.766692 22 H 3.498044 4.280762 3.917100 3.990391 4.946593 23 H 4.022523 4.890490 4.628746 3.482850 4.296166 16 17 18 19 20 16 H 0.000000 17 O 4.895176 0.000000 18 O 5.391168 2.289019 0.000000 19 C 5.806458 1.417043 1.424449 0.000000 20 H 6.685963 2.071930 2.078120 1.104408 0.000000 21 H 6.236152 2.063160 2.062612 1.093729 1.806594 22 H 4.444643 4.093709 3.230715 3.886575 4.934459 23 H 3.812092 3.234292 3.940423 3.778424 4.844763 21 22 23 21 H 0.000000 22 H 3.674919 0.000000 23 H 3.527657 2.490977 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789528 -0.657425 1.485738 2 6 0 1.064033 -1.358998 0.325792 3 6 0 1.144045 1.371629 0.245398 4 6 0 0.845626 0.752519 1.445194 5 6 0 -0.751693 -0.685655 -0.889636 6 1 0 -0.440755 -1.335040 -1.696640 7 6 0 -0.761748 0.697002 -0.888749 8 1 0 -0.461824 1.356103 -1.691509 9 1 0 1.035071 2.452494 0.168400 10 1 0 0.895312 -2.434463 0.305283 11 6 0 2.068543 0.726686 -0.765020 12 1 0 1.794691 1.043028 -1.781162 13 1 0 3.083709 1.116192 -0.607960 14 6 0 2.093191 -0.826433 -0.649556 15 1 0 1.966714 -1.292776 -1.635165 16 1 0 3.083314 -1.147633 -0.297464 17 8 0 -1.807926 -1.145702 -0.101220 18 8 0 -1.791709 1.143052 -0.070299 19 6 0 -2.586472 -0.004397 0.213898 20 1 0 -3.500885 0.009433 -0.405275 21 1 0 -2.842926 -0.011853 1.277110 22 1 0 0.431299 1.331957 2.266381 23 1 0 0.323050 -1.155807 2.331780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535127 0.9982829 0.9270470 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0944236878 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005174 -0.000096 0.001404 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=164758057. 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) = -500.490456509 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 0.000046368 -0.000124213 0.000087425 2 6 -0.000158214 0.000197630 0.000310172 3 6 0.000346665 -0.000064245 0.000253181 4 6 0.000125752 -0.000015128 -0.000128405 5 6 0.000980676 0.000618216 0.000155630 6 1 0.000114366 -0.000046312 -0.000052718 7 6 -0.000714471 -0.000447517 -0.000619016 8 1 -0.000264417 -0.000100088 0.000073818 9 1 -0.000057213 0.000029155 0.000027017 10 1 0.000066063 -0.000017717 0.000014873 11 6 -0.000581560 0.000452427 0.000016251 12 1 -0.000076322 0.000021509 -0.000012415 13 1 -0.000056022 0.000056566 0.000248297 14 6 0.000175887 -0.000391295 -0.000580306 15 1 0.000188508 0.000039333 -0.000065340 16 1 -0.000057761 -0.000166669 -0.000120067 17 8 -0.001707545 0.001040128 -0.000020763 18 8 0.001511841 0.001105416 0.000297528 19 6 0.000065723 -0.002013973 0.000152739 20 1 -0.000000020 -0.000225770 -0.000006430 21 1 0.000002593 0.000179058 -0.000020537 22 1 -0.000019005 -0.000056949 0.000019733 23 1 0.000068109 -0.000069561 -0.000030668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013973 RMS 0.000481283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001361966 RMS 0.000197181 Search for a saddle point. Step number 12 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 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00064 0.00267 0.00450 0.00514 Eigenvalues --- 0.01346 0.01452 0.01504 0.01609 0.02306 Eigenvalues --- 0.02390 0.02539 0.02840 0.03222 0.03518 Eigenvalues --- 0.03620 0.04083 0.04364 0.04647 0.05188 Eigenvalues --- 0.05189 0.05473 0.07195 0.07225 0.07508 Eigenvalues --- 0.07546 0.07946 0.08543 0.09217 0.09482 Eigenvalues --- 0.09665 0.10158 0.10679 0.10969 0.11810 Eigenvalues --- 0.11868 0.12639 0.14558 0.18563 0.18991 Eigenvalues --- 0.23158 0.25528 0.25813 0.25853 0.28652 Eigenvalues --- 0.29255 0.29887 0.30414 0.31516 0.31910 Eigenvalues --- 0.31983 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35973 0.36065 0.37380 0.38793 0.39105 Eigenvalues --- 0.41524 0.41608 0.43863 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56269 0.56078 0.17462 -0.17450 -0.15649 D67 R13 D33 D3 D46 1 0.15523 -0.12363 0.11904 -0.11623 -0.11461 RFO step: Lambda0=5.044542034D-08 Lambda=-2.67578588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04021380 RMS(Int)= 0.00100192 Iteration 2 RMS(Cart)= 0.00125461 RMS(Int)= 0.00029452 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00029452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 0.00013 0.00000 -0.00163 -0.00159 2.61213 R2 2.66762 -0.00008 0.00000 -0.00001 0.00012 2.66774 R3 2.05431 -0.00003 0.00000 0.00003 0.00003 2.05434 R4 4.32063 -0.00012 0.00000 0.03402 0.03398 4.35461 R5 2.05756 -0.00001 0.00000 0.00013 0.00013 2.05768 R6 2.86223 0.00035 0.00000 -0.00089 -0.00093 2.86130 R7 2.61293 -0.00015 0.00000 -0.00048 -0.00040 2.61253 R8 4.38052 0.00010 0.00000 -0.02934 -0.02934 4.35119 R9 2.05804 -0.00004 0.00000 -0.00010 -0.00010 2.05795 R10 2.86067 0.00037 0.00000 0.00197 0.00196 2.86263 R11 2.05430 0.00004 0.00000 0.00004 0.00004 2.05434 R12 2.04374 -0.00002 0.00000 -0.00023 -0.00023 2.04351 R13 2.61291 0.00037 0.00000 0.00098 0.00069 2.61360 R14 2.63809 -0.00067 0.00000 -0.00940 -0.00948 2.62862 R15 2.04300 0.00009 0.00000 0.00050 0.00050 2.04350 R16 2.62505 0.00071 0.00000 0.00941 0.00932 2.63437 R17 2.07665 -0.00001 0.00000 -0.00080 -0.00080 2.07585 R18 2.07607 0.00008 0.00000 0.00002 0.00002 2.07610 R19 2.94344 -0.00035 0.00000 0.00257 0.00249 2.94593 R20 2.07431 0.00009 0.00000 0.00101 0.00101 2.07533 R21 2.07653 -0.00004 0.00000 -0.00017 -0.00017 2.07636 R22 2.67782 0.00136 0.00000 0.01485 0.01505 2.69287 R23 2.69182 -0.00118 0.00000 -0.01459 -0.01439 2.67742 R24 2.08703 0.00001 0.00000 0.00001 0.00001 2.08704 R25 2.06685 -0.00001 0.00000 -0.00015 -0.00015 2.06670 A1 2.06537 -0.00001 0.00000 0.00416 0.00378 2.06915 A2 2.10053 0.00004 0.00000 -0.00376 -0.00359 2.09693 A3 2.09129 -0.00003 0.00000 -0.00170 -0.00151 2.08978 A4 1.71007 -0.00003 0.00000 -0.00864 -0.00841 1.70166 A5 2.07838 0.00000 0.00000 -0.00144 -0.00146 2.07691 A6 2.09041 0.00001 0.00000 0.01572 0.01511 2.10553 A7 1.72928 -0.00007 0.00000 0.00318 0.00329 1.73257 A8 1.66467 0.00001 0.00000 -0.02059 -0.02081 1.64386 A9 2.02691 0.00004 0.00000 -0.00270 -0.00247 2.02445 A10 1.68786 -0.00005 0.00000 0.01247 0.01266 1.70052 A11 2.07617 -0.00005 0.00000 0.00109 0.00109 2.07726 A12 2.11791 0.00001 0.00000 -0.00862 -0.00925 2.10866 A13 1.74364 0.00005 0.00000 -0.00580 -0.00565 1.73798 A14 1.62236 0.00003 0.00000 0.01641 0.01616 1.63852 A15 2.02278 0.00003 0.00000 -0.00163 -0.00132 2.02146 A16 2.07226 0.00005 0.00000 -0.00363 -0.00396 2.06831 A17 2.08925 0.00003 0.00000 0.00160 0.00176 2.09101 A18 2.09332 -0.00006 0.00000 0.00315 0.00331 2.09663 A19 1.56231 0.00006 0.00000 -0.01754 -0.01732 1.54499 A20 1.87541 -0.00006 0.00000 -0.00783 -0.00842 1.86700 A21 1.77581 -0.00021 0.00000 0.00441 0.00480 1.78061 A22 2.21806 -0.00006 0.00000 0.00155 0.00132 2.21938 A23 2.02759 -0.00001 0.00000 0.00621 0.00623 2.03382 A24 1.90040 0.00017 0.00000 0.00485 0.00478 1.90518 A25 1.86017 -0.00003 0.00000 0.00938 0.00881 1.86898 A26 1.52857 0.00001 0.00000 0.01232 0.01250 1.54107 A27 1.80068 0.00009 0.00000 -0.00719 -0.00680 1.79388 A28 2.22326 0.00008 0.00000 -0.00019 -0.00034 2.22292 A29 1.90378 -0.00024 0.00000 -0.00424 -0.00430 1.89948 A30 2.03468 0.00014 0.00000 -0.00396 -0.00389 2.03079 A31 1.92023 -0.00004 0.00000 -0.00031 0.00024 1.92047 A32 1.89426 0.00002 0.00000 -0.00729 -0.00682 1.88744 A33 1.96601 0.00001 0.00000 0.00460 0.00294 1.96894 A34 1.83424 0.00005 0.00000 0.00309 0.00283 1.83707 A35 1.93856 -0.00004 0.00000 -0.00173 -0.00132 1.93723 A36 1.90530 -0.00001 0.00000 0.00138 0.00197 1.90727 A37 1.96881 0.00002 0.00000 0.00098 -0.00072 1.96808 A38 1.92894 -0.00002 0.00000 -0.00567 -0.00512 1.92382 A39 1.87877 0.00006 0.00000 0.00541 0.00592 1.88470 A40 1.93397 0.00010 0.00000 0.00330 0.00375 1.93772 A41 1.90654 -0.00021 0.00000 -0.00106 -0.00050 1.90605 A42 1.84143 0.00004 0.00000 -0.00313 -0.00338 1.83805 A43 1.85028 -0.00016 0.00000 -0.00422 -0.00455 1.84574 A44 1.84687 0.00018 0.00000 0.00476 0.00442 1.85129 A45 1.87327 0.00004 0.00000 0.00032 0.00033 1.87360 A46 1.91804 0.00016 0.00000 0.00013 0.00014 1.91818 A47 1.91719 -0.00014 0.00000 -0.00954 -0.00957 1.90762 A48 1.91773 -0.00015 0.00000 -0.00018 -0.00017 1.91757 A49 1.90738 0.00009 0.00000 0.00920 0.00918 1.91655 A50 1.92937 0.00000 0.00000 0.00012 0.00010 1.92947 D1 -1.16542 -0.00008 0.00000 0.01244 0.01264 -1.15278 D2 -2.99957 0.00002 0.00000 0.01440 0.01432 -2.98525 D3 0.59576 -0.00009 0.00000 -0.01315 -0.01348 0.58228 D4 1.73277 -0.00010 0.00000 0.00622 0.00645 1.73922 D5 -0.10138 0.00001 0.00000 0.00818 0.00814 -0.09324 D6 -2.78924 -0.00010 0.00000 -0.01937 -0.01966 -2.80890 D7 0.02325 -0.00005 0.00000 -0.01887 -0.01891 0.00434 D8 2.91123 0.00001 0.00000 -0.01352 -0.01349 2.89774 D9 -2.87626 -0.00005 0.00000 -0.01239 -0.01245 -2.88871 D10 0.01172 0.00001 0.00000 -0.00703 -0.00704 0.00468 D11 -3.08324 0.00000 0.00000 0.03316 0.03315 -3.05009 D12 0.94829 0.00006 0.00000 0.04037 0.04029 0.98858 D13 -1.04707 -0.00002 0.00000 0.03594 0.03602 -1.01104 D14 -0.96624 -0.00003 0.00000 0.03013 0.03018 -0.93605 D15 3.06529 0.00003 0.00000 0.03735 0.03733 3.10262 D16 1.06993 -0.00005 0.00000 0.03292 0.03306 1.10299 D17 1.08602 0.00000 0.00000 0.02322 0.02355 1.10957 D18 -1.16563 0.00005 0.00000 0.03044 0.03069 -1.13495 D19 3.12219 -0.00002 0.00000 0.02601 0.02642 -3.13457 D20 -0.64542 0.00022 0.00000 0.08226 0.08228 -0.56313 D21 -2.82130 0.00008 0.00000 0.08155 0.08182 -2.73948 D22 1.45917 0.00001 0.00000 0.08521 0.08523 1.54441 D23 1.14156 0.00019 0.00000 0.06313 0.06279 1.20434 D24 -1.03433 0.00005 0.00000 0.06241 0.06233 -0.97200 D25 -3.03704 -0.00002 0.00000 0.06607 0.06574 -2.97130 D26 2.93700 0.00012 0.00000 0.05536 0.05521 2.99220 D27 0.76111 -0.00002 0.00000 0.05465 0.05475 0.81586 D28 -1.24160 -0.00009 0.00000 0.05831 0.05816 -1.18344 D29 1.13776 0.00006 0.00000 0.01198 0.01180 1.14956 D30 -1.74961 -0.00001 0.00000 0.00685 0.00661 -1.74301 D31 2.97466 0.00007 0.00000 0.01301 0.01315 2.98781 D32 0.08729 0.00000 0.00000 0.00788 0.00796 0.09524 D33 -0.56582 0.00005 0.00000 -0.01364 -0.01335 -0.57917 D34 2.82999 -0.00002 0.00000 -0.01877 -0.01855 2.81145 D35 -1.04354 0.00003 0.00000 0.04063 0.04072 -1.00282 D36 2.99823 -0.00006 0.00000 0.03486 0.03488 3.03312 D37 0.96063 -0.00021 0.00000 0.03647 0.03640 0.99703 D38 3.12741 0.00008 0.00000 0.03749 0.03750 -3.11828 D39 0.88600 0.00000 0.00000 0.03171 0.03166 0.91766 D40 -1.15161 -0.00015 0.00000 0.03333 0.03318 -1.11843 D41 1.08653 0.00004 0.00000 0.03636 0.03613 1.12266 D42 -1.15488 -0.00005 0.00000 0.03059 0.03029 -1.12459 D43 3.09070 -0.00020 0.00000 0.03220 0.03181 3.12251 D44 2.62920 0.00000 0.00000 0.08199 0.08179 2.71099 D45 -1.65583 0.00006 0.00000 0.08147 0.08153 -1.57430 D46 0.45601 0.00008 0.00000 0.08113 0.08119 0.53720 D47 0.88922 0.00004 0.00000 0.05832 0.05835 0.94757 D48 2.88738 0.00010 0.00000 0.05781 0.05809 2.94546 D49 -1.28397 0.00011 0.00000 0.05747 0.05775 -1.22622 D50 -0.89979 -0.00004 0.00000 0.05676 0.05669 -0.84310 D51 1.09837 0.00002 0.00000 0.05624 0.05643 1.15479 D52 -3.07298 0.00004 0.00000 0.05590 0.05609 -3.01689 D53 0.05578 -0.00008 0.00000 -0.04791 -0.04789 0.00789 D54 1.79951 -0.00005 0.00000 -0.02383 -0.02400 1.77551 D55 -1.87744 -0.00006 0.00000 -0.04227 -0.04237 -1.91981 D56 -1.74350 -0.00007 0.00000 -0.01838 -0.01818 -1.76168 D57 0.00022 -0.00005 0.00000 0.00571 0.00572 0.00594 D58 2.60647 -0.00005 0.00000 -0.01273 -0.01265 2.59381 D59 1.96617 -0.00027 0.00000 -0.04434 -0.04423 1.92194 D60 -2.57329 -0.00025 0.00000 -0.02026 -0.02033 -2.59363 D61 0.03295 -0.00025 0.00000 -0.03870 -0.03871 -0.00576 D62 2.12987 0.00002 0.00000 0.02399 0.02360 2.15347 D63 -2.48986 -0.00002 0.00000 0.00778 0.00783 -2.48203 D64 0.15311 0.00012 0.00000 0.02891 0.02903 0.18213 D65 -2.17657 0.00017 0.00000 0.02425 0.02461 -2.15196 D66 -0.20401 0.00009 0.00000 0.02974 0.02964 -0.17437 D67 2.46717 0.00008 0.00000 0.01486 0.01480 2.48197 D68 0.12435 -0.00018 0.00000 -0.10699 -0.10697 0.01738 D69 2.29749 -0.00011 0.00000 -0.11118 -0.11137 2.18611 D70 -1.96428 -0.00013 0.00000 -0.11371 -0.11363 -2.07791 D71 -2.03874 -0.00011 0.00000 -0.10869 -0.10847 -2.14721 D72 0.13440 -0.00004 0.00000 -0.11288 -0.11288 0.02152 D73 2.15581 -0.00006 0.00000 -0.11541 -0.11513 2.04068 D74 2.22987 -0.00015 0.00000 -0.11227 -0.11232 2.11755 D75 -1.88018 -0.00008 0.00000 -0.11646 -0.11672 -1.99690 D76 0.14123 -0.00010 0.00000 -0.11899 -0.11898 0.02225 D77 -0.27753 -0.00012 0.00000 -0.01078 -0.01083 -0.28836 D78 1.80734 -0.00020 0.00000 -0.01074 -0.01076 1.79659 D79 -2.34949 -0.00018 0.00000 -0.01671 -0.01672 -2.36621 D80 0.29715 -0.00003 0.00000 -0.01169 -0.01164 0.28551 D81 -1.78792 -0.00016 0.00000 -0.01193 -0.01191 -1.79983 D82 2.37543 -0.00013 0.00000 -0.01783 -0.01783 2.35760 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.194388 0.001800 NO RMS Displacement 0.040179 0.001200 NO Predicted change in Energy=-1.657786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782549 0.706167 1.530334 2 6 0 -1.104073 1.366389 0.359255 3 6 0 -1.111164 -1.365797 0.361573 4 6 0 -0.788739 -0.705524 1.532623 5 6 0 0.715967 0.685473 -0.879246 6 1 0 0.379981 1.333308 -1.677244 7 6 0 0.716022 -0.697555 -0.869919 8 1 0 0.385701 -1.359161 -1.658929 9 1 0 -0.979138 -2.445569 0.310381 10 1 0 -0.960186 2.444324 0.304389 11 6 0 -2.111598 -0.776544 -0.611386 12 1 0 -1.926209 -1.163824 -1.622488 13 1 0 -3.110522 -1.144316 -0.339599 14 6 0 -2.117089 0.782341 -0.602666 15 1 0 -1.956298 1.182542 -1.612647 16 1 0 -3.112776 1.138674 -0.304475 17 8 0 1.778966 1.147217 -0.110015 18 8 0 1.787920 -1.142313 -0.097523 19 6 0 2.578792 0.001992 0.171734 20 1 0 3.473985 0.000226 -0.475075 21 1 0 2.867340 0.013282 1.226570 22 1 0 -0.327041 -1.246586 2.354752 23 1 0 -0.311947 1.244639 2.349108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382280 0.000000 3 C 2.401463 2.732196 0.000000 4 C 1.411706 2.401885 1.382490 0.000000 5 C 2.837614 2.304361 3.014257 3.164826 0.000000 6 H 3.468911 2.520087 3.696682 3.978190 1.081378 7 C 3.158697 3.013881 2.302548 2.834886 1.383059 8 H 3.975146 3.704203 2.514573 3.463027 2.213031 9 H 3.385317 3.814318 1.089018 2.134921 3.753934 10 H 2.134406 1.088879 3.813540 3.385188 2.702599 11 C 2.924340 2.559182 1.514838 2.520273 3.194427 12 H 3.839936 3.317407 2.154434 3.385056 3.309592 13 H 3.512890 3.289053 2.130288 3.014703 4.275670 14 C 2.517238 1.514135 2.560495 2.921937 2.848172 15 H 3.388650 2.156034 3.332540 3.849768 2.815307 16 H 2.997257 2.127741 3.274514 3.489577 3.898080 17 O 3.073537 2.929192 3.858819 3.567074 1.391005 18 O 3.560070 3.855626 2.943705 3.080151 2.258534 19 C 3.693274 3.931951 3.939881 3.700387 2.245401 20 H 4.757951 4.849858 4.856911 4.764425 2.870467 21 H 3.727472 4.284304 4.298671 3.738618 3.084593 22 H 2.168039 3.378376 2.145186 1.087110 3.908896 23 H 1.087111 2.145182 3.376895 2.167282 3.433882 6 7 8 9 10 6 H 0.000000 7 C 2.211131 0.000000 8 H 2.692537 1.081374 0.000000 9 H 4.480823 2.705962 2.630827 0.000000 10 H 2.637665 3.749677 4.486929 4.889934 0.000000 11 C 3.434457 2.840513 2.770071 2.217604 3.540958 12 H 3.399585 2.786601 2.320434 2.505154 4.202950 13 H 4.484587 3.888865 3.743042 2.580414 4.232848 14 C 2.773742 3.207496 3.459145 3.542315 2.218864 15 H 2.342030 3.350776 3.456495 4.220909 2.501871 16 H 3.757889 4.283825 4.507002 4.216309 2.590190 17 O 2.109028 2.260640 3.259180 4.548844 3.058950 18 O 3.256764 1.394048 2.109793 3.085688 4.536252 19 C 3.166369 2.245957 3.164445 4.320723 4.301971 20 H 3.577035 2.872135 3.575883 5.140930 5.122797 21 H 4.044943 3.086864 4.045768 4.656259 4.627131 22 H 4.838670 3.433354 4.078028 2.458097 4.269389 23 H 4.086336 3.897560 4.830202 4.268394 2.457710 11 12 13 14 15 11 C 0.000000 12 H 1.098491 0.000000 13 H 1.098623 1.746076 0.000000 14 C 1.558919 2.205456 2.183603 0.000000 15 H 2.205597 2.346580 2.892603 1.098215 0.000000 16 H 2.182799 2.906303 2.283261 1.098765 1.746620 17 O 4.369064 4.621343 5.404713 3.943994 4.026332 18 O 3.950200 4.015063 4.904420 4.382756 4.660442 19 C 4.818626 4.987323 5.826129 4.822856 5.014455 20 H 5.640983 5.642133 6.684613 5.646954 5.672734 21 H 5.365793 5.699195 6.287110 5.364894 5.718025 22 H 3.493359 4.287496 3.875274 4.008383 4.929036 23 H 4.011041 4.917328 4.557222 3.490734 4.289901 16 17 18 19 20 16 H 0.000000 17 O 4.895614 0.000000 18 O 5.409487 2.289581 0.000000 19 C 5.823467 1.425007 1.416832 0.000000 20 H 6.686598 2.078929 2.071414 1.104416 0.000000 21 H 6.274743 2.063208 2.062467 1.093649 1.806595 22 H 4.530041 4.029967 3.239998 3.842966 4.900027 23 H 3.859712 3.229349 4.011606 3.826422 4.884450 21 22 23 21 H 0.000000 22 H 3.614434 0.000000 23 H 3.589456 2.491277 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815748 -0.700895 1.469591 2 6 0 1.100725 -1.365023 0.291278 3 6 0 1.107456 1.367155 0.284223 4 6 0 0.821785 0.710795 1.466958 5 6 0 -0.757134 -0.688359 -0.892175 6 1 0 -0.446078 -1.338848 -1.698082 7 6 0 -0.757115 0.694692 -0.887483 8 1 0 -0.451648 1.353667 -1.688615 9 1 0 0.973728 2.446743 0.233555 10 1 0 0.955368 -2.443144 0.244534 11 6 0 2.077175 0.774697 -0.717461 12 1 0 1.860305 1.158576 -1.723586 13 1 0 3.084026 1.143430 -0.478171 14 6 0 2.083180 -0.784150 -0.703696 15 1 0 1.891056 -1.187743 -1.706829 16 1 0 3.087733 -1.139428 -0.435487 17 8 0 -1.795572 -1.147578 -0.088647 18 8 0 -1.804492 1.141980 -0.083551 19 6 0 -2.586410 -0.001457 0.214053 20 1 0 -3.501325 -0.001907 -0.404546 21 1 0 -2.841943 -0.009226 1.277401 22 1 0 0.385847 1.254586 2.301259 23 1 0 0.370976 -1.236645 2.304432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504342 0.9979658 0.9269344 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 648.9314340651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012146 -0.000185 -0.003704 Ang= -1.46 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=164758057. 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) = -500.490554025 A.U. after 12 cycles NFock= 12 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 0.000221783 0.000031195 0.000015813 2 6 -0.000108613 0.000380650 0.000054324 3 6 -0.000315744 -0.000306849 0.000070506 4 6 -0.000053752 -0.000004677 -0.000141270 5 6 -0.000915955 -0.000264608 -0.000311052 6 1 -0.000013824 0.000117133 0.000111194 7 6 0.001269350 0.000282753 -0.000002500 8 1 0.000118055 0.000116531 -0.000004644 9 1 0.000105300 0.000022946 0.000047218 10 1 -0.000079755 0.000034664 0.000033342 11 6 0.000216366 0.000437726 -0.000181072 12 1 -0.000107500 0.000123237 -0.000044329 13 1 -0.000040538 0.000162106 0.000139286 14 6 -0.000187820 -0.000630761 0.000112185 15 1 0.000055561 -0.000149323 -0.000041818 16 1 -0.000069977 -0.000127180 -0.000012751 17 8 0.001718448 -0.001653782 0.000170125 18 8 -0.001884669 -0.001400315 0.000043931 19 6 0.000019493 0.002698987 -0.000027640 20 1 -0.000014809 0.000346851 -0.000021318 21 1 0.000030327 -0.000276766 0.000024269 22 1 0.000050679 0.000037609 -0.000030937 23 1 -0.000012403 0.000021875 -0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698987 RMS 0.000574437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703157 RMS 0.000232845 Search for a saddle point. Step number 13 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 5 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00055 0.00090 0.00297 0.00535 Eigenvalues --- 0.01344 0.01451 0.01502 0.01608 0.02306 Eigenvalues --- 0.02421 0.02539 0.02823 0.03209 0.03543 Eigenvalues --- 0.03643 0.04084 0.04361 0.04665 0.05185 Eigenvalues --- 0.05194 0.05472 0.07193 0.07228 0.07511 Eigenvalues --- 0.07541 0.07941 0.08547 0.09220 0.09624 Eigenvalues --- 0.09801 0.10081 0.10670 0.11014 0.11809 Eigenvalues --- 0.11869 0.12661 0.14570 0.18611 0.18990 Eigenvalues --- 0.23351 0.25504 0.25787 0.25892 0.28667 Eigenvalues --- 0.29367 0.29891 0.30415 0.31518 0.31912 Eigenvalues --- 0.31967 0.32737 0.33965 0.35269 0.35271 Eigenvalues --- 0.35973 0.36064 0.37348 0.38794 0.39101 Eigenvalues --- 0.41544 0.41605 0.43867 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56390 0.55968 0.17481 -0.17455 -0.15298 D67 R13 D33 D3 D46 1 0.15216 -0.12376 0.11825 -0.11746 -0.11272 RFO step: Lambda0=2.024814113D-06 Lambda=-7.72368550D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01031340 RMS(Int)= 0.00006445 Iteration 2 RMS(Cart)= 0.00008136 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61213 -0.00001 0.00000 0.00052 0.00053 2.61266 R2 2.66774 0.00002 0.00000 -0.00045 -0.00044 2.66730 R3 2.05434 0.00000 0.00000 -0.00001 -0.00001 2.05433 R4 4.35461 0.00019 0.00000 0.00105 0.00105 4.35566 R5 2.05768 0.00002 0.00000 0.00009 0.00009 2.05778 R6 2.86130 0.00021 0.00000 0.00075 0.00075 2.86205 R7 2.61253 -0.00007 0.00000 0.00077 0.00077 2.61330 R8 4.35119 0.00014 0.00000 -0.00902 -0.00903 4.34215 R9 2.05795 -0.00001 0.00000 -0.00015 -0.00015 2.05779 R10 2.86263 0.00007 0.00000 -0.00037 -0.00038 2.86225 R11 2.05434 -0.00002 0.00000 -0.00009 -0.00009 2.05425 R12 2.04351 -0.00001 0.00000 -0.00013 -0.00013 2.04338 R13 2.61360 -0.00025 0.00000 0.00034 0.00032 2.61393 R14 2.62862 0.00056 0.00000 0.00321 0.00321 2.63183 R15 2.04350 -0.00010 0.00000 0.00019 0.00019 2.04369 R16 2.63437 -0.00062 0.00000 -0.00217 -0.00218 2.63219 R17 2.07585 -0.00002 0.00000 -0.00035 -0.00035 2.07550 R18 2.07610 0.00002 0.00000 0.00015 0.00015 2.07625 R19 2.94593 -0.00058 0.00000 -0.00186 -0.00186 2.94407 R20 2.07533 -0.00001 0.00000 0.00025 0.00025 2.07557 R21 2.07636 0.00002 0.00000 -0.00005 -0.00005 2.07631 R22 2.69287 -0.00170 0.00000 -0.01071 -0.01071 2.68217 R23 2.67742 0.00164 0.00000 0.00942 0.00942 2.68684 R24 2.08704 0.00000 0.00000 0.00023 0.00023 2.08727 R25 2.06670 0.00003 0.00000 -0.00010 -0.00010 2.06659 A1 2.06915 -0.00004 0.00000 0.00011 0.00009 2.06924 A2 2.09693 0.00000 0.00000 -0.00046 -0.00045 2.09648 A3 2.08978 0.00005 0.00000 0.00051 0.00052 2.09030 A4 1.70166 -0.00016 0.00000 -0.00387 -0.00386 1.69780 A5 2.07691 -0.00001 0.00000 0.00040 0.00041 2.07732 A6 2.10553 -0.00010 0.00000 0.00166 0.00163 2.10716 A7 1.73257 0.00007 0.00000 0.00363 0.00363 1.73620 A8 1.64386 0.00009 0.00000 -0.00265 -0.00266 1.64120 A9 2.02445 0.00011 0.00000 -0.00081 -0.00078 2.02366 A10 1.70052 -0.00014 0.00000 0.00024 0.00026 1.70078 A11 2.07726 0.00001 0.00000 -0.00067 -0.00067 2.07659 A12 2.10866 -0.00008 0.00000 -0.00338 -0.00341 2.10525 A13 1.73798 -0.00002 0.00000 -0.00208 -0.00208 1.73590 A14 1.63852 0.00013 0.00000 0.00684 0.00683 1.64534 A15 2.02146 0.00008 0.00000 0.00198 0.00200 2.02346 A16 2.06831 0.00005 0.00000 0.00020 0.00018 2.06849 A17 2.09101 -0.00004 0.00000 -0.00077 -0.00076 2.09025 A18 2.09663 -0.00001 0.00000 0.00026 0.00026 2.09689 A19 1.54499 -0.00002 0.00000 -0.00222 -0.00221 1.54278 A20 1.86700 0.00007 0.00000 -0.00009 -0.00012 1.86688 A21 1.78061 0.00012 0.00000 0.00553 0.00557 1.78618 A22 2.21938 0.00006 0.00000 0.00340 0.00340 2.22278 A23 2.03382 0.00008 0.00000 -0.00090 -0.00090 2.03292 A24 1.90518 -0.00020 0.00000 -0.00374 -0.00375 1.90143 A25 1.86898 -0.00002 0.00000 0.00084 0.00082 1.86980 A26 1.54107 0.00005 0.00000 0.00681 0.00684 1.54790 A27 1.79388 -0.00024 0.00000 -0.00895 -0.00894 1.78494 A28 2.22292 -0.00011 0.00000 -0.00392 -0.00394 2.21898 A29 1.89948 0.00024 0.00000 0.00249 0.00249 1.90198 A30 2.03079 -0.00004 0.00000 0.00138 0.00140 2.03220 A31 1.92047 0.00009 0.00000 0.00239 0.00242 1.92289 A32 1.88744 -0.00001 0.00000 -0.00181 -0.00178 1.88566 A33 1.96894 0.00010 0.00000 0.00009 0.00000 1.96895 A34 1.83707 0.00006 0.00000 0.00126 0.00125 1.83832 A35 1.93723 -0.00012 0.00000 -0.00060 -0.00057 1.93666 A36 1.90727 -0.00011 0.00000 -0.00134 -0.00132 1.90595 A37 1.96808 0.00008 0.00000 0.00110 0.00102 1.96910 A38 1.92382 0.00005 0.00000 -0.00158 -0.00155 1.92227 A39 1.88470 0.00003 0.00000 0.00181 0.00183 1.88653 A40 1.93772 -0.00015 0.00000 -0.00097 -0.00094 1.93677 A41 1.90605 -0.00008 0.00000 -0.00007 -0.00005 1.90599 A42 1.83805 0.00006 0.00000 -0.00028 -0.00029 1.83775 A43 1.84574 0.00034 0.00000 0.00259 0.00255 1.84829 A44 1.85129 -0.00032 0.00000 -0.00448 -0.00452 1.84677 A45 1.87360 -0.00007 0.00000 -0.00087 -0.00089 1.87271 A46 1.91818 -0.00026 0.00000 -0.00043 -0.00043 1.91775 A47 1.90762 0.00023 0.00000 0.00570 0.00570 1.91332 A48 1.91757 0.00027 0.00000 0.00064 0.00065 1.91821 A49 1.91655 -0.00018 0.00000 -0.00536 -0.00536 1.91119 A50 1.92947 0.00000 0.00000 0.00031 0.00030 1.92977 D1 -1.15278 -0.00005 0.00000 0.00159 0.00159 -1.15119 D2 -2.98525 -0.00003 0.00000 -0.00044 -0.00044 -2.98569 D3 0.58228 -0.00006 0.00000 -0.00358 -0.00359 0.57869 D4 1.73922 -0.00001 0.00000 0.00240 0.00241 1.74163 D5 -0.09324 0.00001 0.00000 0.00037 0.00037 -0.09287 D6 -2.80890 -0.00002 0.00000 -0.00277 -0.00277 -2.81167 D7 0.00434 0.00001 0.00000 -0.00343 -0.00343 0.00092 D8 2.89774 0.00002 0.00000 -0.00479 -0.00478 2.89295 D9 -2.88871 -0.00002 0.00000 -0.00410 -0.00409 -2.89280 D10 0.00468 -0.00002 0.00000 -0.00545 -0.00545 -0.00077 D11 -3.05009 0.00009 0.00000 0.01168 0.01167 -3.03842 D12 0.98858 0.00002 0.00000 0.00889 0.00889 0.99747 D13 -1.01104 0.00017 0.00000 0.01069 0.01068 -1.00036 D14 -0.93605 0.00005 0.00000 0.01196 0.01197 -0.92409 D15 3.10262 -0.00002 0.00000 0.00918 0.00919 3.11180 D16 1.10299 0.00013 0.00000 0.01097 0.01098 1.11397 D17 1.10957 0.00020 0.00000 0.01115 0.01117 1.12073 D18 -1.13495 0.00013 0.00000 0.00837 0.00839 -1.12656 D19 -3.13457 0.00028 0.00000 0.01016 0.01018 -3.12439 D20 -0.56313 0.00001 0.00000 0.01809 0.01809 -0.54505 D21 -2.73948 0.00010 0.00000 0.01975 0.01976 -2.71972 D22 1.54441 -0.00001 0.00000 0.01992 0.01991 1.56432 D23 1.20434 -0.00014 0.00000 0.01221 0.01220 1.21655 D24 -0.97200 -0.00005 0.00000 0.01387 0.01388 -0.95813 D25 -2.97130 -0.00016 0.00000 0.01404 0.01403 -2.95727 D26 2.99220 0.00001 0.00000 0.01478 0.01478 3.00698 D27 0.81586 0.00010 0.00000 0.01645 0.01645 0.83231 D28 -1.18344 -0.00002 0.00000 0.01661 0.01661 -1.16684 D29 1.14956 0.00009 0.00000 0.00305 0.00304 1.15261 D30 -1.74301 0.00009 0.00000 0.00457 0.00456 -1.73845 D31 2.98781 -0.00002 0.00000 0.00057 0.00056 2.98837 D32 0.09524 -0.00002 0.00000 0.00208 0.00207 0.09732 D33 -0.57917 0.00004 0.00000 -0.00445 -0.00443 -0.58360 D34 2.81145 0.00004 0.00000 -0.00294 -0.00292 2.80853 D35 -1.00282 -0.00008 0.00000 0.00782 0.00782 -0.99500 D36 3.03312 0.00003 0.00000 0.00930 0.00930 3.04241 D37 0.99703 0.00007 0.00000 0.00698 0.00698 1.00401 D38 -3.11828 -0.00004 0.00000 0.00898 0.00898 -3.10930 D39 0.91766 0.00006 0.00000 0.01046 0.01045 0.92811 D40 -1.11843 0.00011 0.00000 0.00814 0.00814 -1.11029 D41 1.12266 -0.00016 0.00000 0.00575 0.00573 1.12839 D42 -1.12459 -0.00005 0.00000 0.00723 0.00720 -1.11738 D43 3.12251 -0.00001 0.00000 0.00491 0.00489 3.12740 D44 2.71099 -0.00007 0.00000 0.02015 0.02013 2.73112 D45 -1.57430 0.00004 0.00000 0.02191 0.02190 -1.55240 D46 0.53720 -0.00005 0.00000 0.01904 0.01903 0.55623 D47 0.94757 0.00003 0.00000 0.01623 0.01624 0.96381 D48 2.94546 0.00014 0.00000 0.01800 0.01801 2.96347 D49 -1.22622 0.00005 0.00000 0.01513 0.01514 -1.21108 D50 -0.84310 -0.00003 0.00000 0.01472 0.01471 -0.82839 D51 1.15479 0.00008 0.00000 0.01648 0.01648 1.17128 D52 -3.01689 -0.00001 0.00000 0.01361 0.01361 -3.00328 D53 0.00789 0.00004 0.00000 -0.00940 -0.00941 -0.00152 D54 1.77551 0.00004 0.00000 -0.00139 -0.00140 1.77410 D55 -1.91981 0.00022 0.00000 -0.00065 -0.00065 -1.92045 D56 -1.76168 -0.00001 0.00000 -0.00793 -0.00793 -1.76960 D57 0.00594 -0.00001 0.00000 0.00008 0.00008 0.00603 D58 2.59381 0.00017 0.00000 0.00082 0.00084 2.59465 D59 1.92194 0.00012 0.00000 -0.00476 -0.00475 1.91719 D60 -2.59363 0.00011 0.00000 0.00325 0.00326 -2.59037 D61 -0.00576 0.00030 0.00000 0.00399 0.00402 -0.00174 D62 2.15347 -0.00004 0.00000 0.00591 0.00590 2.15937 D63 -2.48203 0.00001 0.00000 0.00600 0.00601 -2.47601 D64 0.18213 -0.00009 0.00000 0.00484 0.00486 0.18699 D65 -2.15196 -0.00007 0.00000 -0.00721 -0.00718 -2.15913 D66 -0.17437 -0.00012 0.00000 -0.00948 -0.00947 -0.18384 D67 2.48197 0.00000 0.00000 -0.01079 -0.01077 2.47119 D68 0.01738 0.00003 0.00000 -0.02406 -0.02406 -0.00668 D69 2.18611 0.00004 0.00000 -0.02606 -0.02607 2.16004 D70 -2.07791 -0.00002 0.00000 -0.02700 -0.02700 -2.10491 D71 -2.14721 -0.00007 0.00000 -0.02682 -0.02682 -2.17403 D72 0.02152 -0.00005 0.00000 -0.02883 -0.02882 -0.00730 D73 2.04068 -0.00011 0.00000 -0.02976 -0.02975 2.01093 D74 2.11755 0.00000 0.00000 -0.02721 -0.02722 2.09033 D75 -1.99690 0.00001 0.00000 -0.02922 -0.02923 -2.02613 D76 0.02225 -0.00005 0.00000 -0.03015 -0.03016 -0.00790 D77 -0.28836 0.00007 0.00000 -0.01081 -0.01082 -0.29918 D78 1.79659 0.00021 0.00000 -0.01080 -0.01081 1.78577 D79 -2.36621 0.00019 0.00000 -0.00705 -0.00705 -2.37325 D80 0.28551 0.00008 0.00000 0.01246 0.01246 0.29796 D81 -1.79983 0.00028 0.00000 0.01313 0.01314 -1.78670 D82 2.35760 0.00022 0.00000 0.01581 0.01580 2.37341 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.047275 0.001800 NO RMS Displacement 0.010316 0.001200 NO Predicted change in Energy=-3.823558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786360 0.707379 1.529738 2 6 0 -1.110053 1.367495 0.358867 3 6 0 -1.105334 -1.365121 0.358686 4 6 0 -0.784369 -0.704092 1.530193 5 6 0 0.717294 0.691110 -0.872372 6 1 0 0.387191 1.347174 -1.665996 7 6 0 0.715039 -0.692117 -0.871376 8 1 0 0.386592 -1.345086 -1.668461 9 1 0 -0.967369 -2.444040 0.306883 10 1 0 -0.972851 2.446423 0.305421 11 6 0 -2.115869 -0.779446 -0.605645 12 1 0 -1.948141 -1.174867 -1.616481 13 1 0 -3.112272 -1.139465 -0.314582 14 6 0 -2.114801 0.778485 -0.609305 15 1 0 -1.939150 1.169047 -1.620726 16 1 0 -3.112987 1.141268 -0.327816 17 8 0 1.782373 1.142065 -0.096569 18 8 0 1.779939 -1.146210 -0.096812 19 6 0 2.579001 -0.001415 0.172445 20 1 0 3.468875 -0.001591 -0.481865 21 1 0 2.876002 -0.002809 1.224934 22 1 0 -0.316632 -1.242795 2.350392 23 1 0 -0.320770 1.247992 2.349958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382559 0.000000 3 C 2.401742 2.732620 0.000000 4 C 1.411473 2.401989 1.382898 0.000000 5 C 2.833968 2.304917 3.010908 3.158149 0.000000 6 H 3.463997 2.518377 3.699123 3.974402 1.081308 7 C 3.158819 3.014376 2.297769 2.831237 1.383230 8 H 3.977047 3.702445 2.517056 3.466037 2.211158 9 H 3.385200 3.814560 1.088938 2.134806 3.749387 10 H 2.134949 1.088929 3.814218 3.385460 2.706457 11 C 2.922003 2.559552 1.514638 2.518010 3.203201 12 H 3.845943 3.326860 2.155876 3.387853 3.337681 13 H 3.496028 3.278302 2.128852 3.001979 4.281088 14 C 2.518991 1.514533 2.559507 2.923275 2.845629 15 H 3.386367 2.155359 3.321946 3.843236 2.800920 16 H 3.008647 2.129427 3.283891 3.504285 3.894899 17 O 3.071192 2.936728 3.851245 3.555674 1.392703 18 O 3.559122 3.857254 2.929198 3.068923 2.259746 19 C 3.697336 3.939262 3.933028 3.694522 2.244367 20 H 4.759854 4.852608 4.846559 4.757307 2.864180 21 H 3.743016 4.303073 4.296199 3.739425 3.088727 22 H 2.167324 3.377766 2.145672 1.087062 3.898102 23 H 1.087106 2.145156 3.377731 2.167389 3.430905 6 7 8 9 10 6 H 0.000000 7 C 2.213056 0.000000 8 H 2.692261 1.081476 0.000000 9 H 4.483346 2.699634 2.634937 0.000000 10 H 2.635251 3.752900 4.485514 4.890467 0.000000 11 C 3.451401 2.844694 2.777020 2.218701 3.541577 12 H 3.437574 2.807268 2.341507 2.504405 4.214100 13 H 4.500659 3.893385 3.757302 2.586261 4.221388 14 C 2.774882 3.199898 3.447947 3.541281 2.218736 15 H 2.333590 3.327188 3.425233 4.208852 2.505087 16 H 3.752915 4.279082 4.497370 4.226222 2.585460 17 O 2.109906 2.259148 3.256527 4.536960 3.074769 18 O 3.258688 1.392896 2.109750 3.065131 4.543859 19 C 3.162687 2.245214 3.162442 4.308275 4.315697 20 H 3.566246 2.865686 3.565594 5.125226 5.132399 21 H 4.046494 3.088596 4.046061 4.644774 4.653806 22 H 4.830598 3.427444 4.081197 2.458125 4.268824 23 H 4.079085 3.900502 4.834471 4.268882 2.457962 11 12 13 14 15 11 C 0.000000 12 H 1.098308 0.000000 13 H 1.098703 1.746824 0.000000 14 C 1.557936 2.204034 2.181821 0.000000 15 H 2.204143 2.343936 2.900251 1.098346 0.000000 16 H 2.181874 2.895169 2.280771 1.098737 1.746505 17 O 4.375804 4.647046 5.404670 3.947538 4.021631 18 O 3.945978 4.026014 4.897060 4.374483 4.638357 19 C 4.822091 5.007220 5.824340 4.821945 4.999913 20 H 5.640013 5.657560 6.680886 5.639344 5.649259 21 H 5.373357 5.720115 6.286615 5.374288 5.714606 22 H 3.491433 4.289815 3.863725 4.009837 4.921313 23 H 4.008551 4.924553 4.537864 3.492309 4.288557 16 17 18 19 20 16 H 0.000000 17 O 4.900819 0.000000 18 O 5.406167 2.288276 0.000000 19 C 5.827067 1.419342 1.421814 0.000000 20 H 6.682123 2.073810 2.076277 1.104535 0.000000 21 H 6.291894 2.062312 2.062943 1.093593 1.806838 22 H 4.547104 4.010112 3.223933 3.830035 4.887978 23 H 3.870186 3.227992 4.016450 3.835526 4.893066 21 22 23 21 H 0.000000 22 H 3.605153 0.000000 23 H 3.612414 2.490791 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816899 -0.708161 1.466261 2 6 0 1.106807 -1.366889 0.285795 3 6 0 1.099378 1.365720 0.288303 4 6 0 0.813523 0.703306 1.468092 5 6 0 -0.756493 -0.691251 -0.890755 6 1 0 -0.449130 -1.346261 -1.694321 7 6 0 -0.755580 0.691977 -0.888534 8 1 0 -0.451271 1.345999 -1.694289 9 1 0 0.958885 2.444545 0.241571 10 1 0 0.969167 -2.445907 0.235383 11 6 0 2.081810 0.781946 -0.705762 12 1 0 1.884150 1.178110 -1.710881 13 1 0 3.085954 1.142715 -0.443676 14 6 0 2.082178 -0.775982 -0.710844 15 1 0 1.877361 -1.165808 -1.717049 16 1 0 3.088541 -1.138003 -0.459054 17 8 0 -1.797941 -1.143991 -0.084508 18 8 0 -1.797782 1.144285 -0.082686 19 6 0 -2.587479 -0.001566 0.208794 20 1 0 -3.496139 -0.001705 -0.419168 21 1 0 -2.853523 -0.001426 1.269532 22 1 0 0.369479 1.240790 2.302143 23 1 0 0.376071 -1.249990 2.299263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528139 0.9987818 0.9273136 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1016165918 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001790 0.000533 -0.000290 Ang= -0.22 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=164758057. 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) = -500.490583706 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.000007944 0.000005783 0.000015686 2 6 0.000034290 0.000047987 -0.000063916 3 6 -0.000110112 -0.000085435 0.000112140 4 6 0.000072880 0.000001208 -0.000068560 5 6 0.000083131 0.000015311 0.000169829 6 1 0.000078996 -0.000038081 -0.000038027 7 6 -0.000013544 -0.000102842 -0.000200263 8 1 -0.000048996 -0.000049995 0.000050846 9 1 0.000028631 0.000002480 -0.000021899 10 1 -0.000029408 0.000002545 0.000035545 11 6 0.000014728 0.000134473 -0.000024435 12 1 0.000006583 0.000028312 -0.000004319 13 1 -0.000013558 0.000036509 0.000012986 14 6 -0.000019834 -0.000093203 -0.000034355 15 1 -0.000018857 -0.000018629 -0.000018331 16 1 -0.000005181 -0.000045094 0.000033222 17 8 -0.000393758 0.000556010 0.000008604 18 8 0.000362599 0.000551640 0.000050461 19 6 0.000010497 -0.000880146 -0.000018247 20 1 -0.000020386 -0.000124545 -0.000002948 21 1 -0.000011495 0.000069283 0.000007447 22 1 -0.000000237 -0.000005055 0.000002027 23 1 0.000000977 -0.000008515 -0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880146 RMS 0.000165568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554750 RMS 0.000070703 Search for a saddle point. Step number 14 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 5 6 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 -0.00018 0.00211 0.00421 0.00555 Eigenvalues --- 0.01344 0.01460 0.01501 0.01624 0.02301 Eigenvalues --- 0.02425 0.02543 0.02878 0.03160 0.03547 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05164 Eigenvalues --- 0.05199 0.05471 0.06926 0.07230 0.07483 Eigenvalues --- 0.07512 0.07950 0.08547 0.09107 0.09624 Eigenvalues --- 0.09872 0.10347 0.10669 0.11088 0.11812 Eigenvalues --- 0.11869 0.12661 0.14571 0.18625 0.18983 Eigenvalues --- 0.23608 0.25479 0.25788 0.25893 0.28666 Eigenvalues --- 0.29372 0.29891 0.30415 0.31518 0.31911 Eigenvalues --- 0.31924 0.32771 0.33989 0.35269 0.35272 Eigenvalues --- 0.35973 0.36065 0.37689 0.38794 0.39187 Eigenvalues --- 0.41544 0.41592 0.43867 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56782 0.56345 0.17013 -0.16827 -0.15655 D67 R13 D33 D3 D54 1 0.15633 -0.12211 0.11651 -0.11647 -0.11460 RFO step: Lambda0=2.204941344D-09 Lambda=-1.76562393D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06104025 RMS(Int)= 0.00224231 Iteration 2 RMS(Cart)= 0.00285806 RMS(Int)= 0.00063836 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00063836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61266 0.00001 0.00000 -0.00286 -0.00262 2.61004 R2 2.66730 0.00000 0.00000 0.00056 0.00103 2.66833 R3 2.05433 -0.00001 0.00000 0.00007 0.00007 2.05440 R4 4.35566 0.00001 0.00000 0.07302 0.07291 4.42857 R5 2.05778 0.00000 0.00000 0.00015 0.00015 2.05793 R6 2.86205 0.00005 0.00000 -0.00148 -0.00161 2.86045 R7 2.61330 -0.00004 0.00000 0.00172 0.00192 2.61522 R8 4.34215 0.00002 0.00000 -0.07624 -0.07624 4.26592 R9 2.05779 0.00000 0.00000 -0.00013 -0.00013 2.05767 R10 2.86225 0.00004 0.00000 0.00125 0.00117 2.86342 R11 2.05425 0.00000 0.00000 -0.00033 -0.00033 2.05392 R12 2.04338 -0.00002 0.00000 -0.00100 -0.00100 2.04237 R13 2.61393 0.00005 0.00000 0.00033 -0.00017 2.61376 R14 2.63183 -0.00005 0.00000 -0.00849 -0.00871 2.62312 R15 2.04369 0.00001 0.00000 0.00132 0.00132 2.04501 R16 2.63219 0.00002 0.00000 0.00956 0.00959 2.64178 R17 2.07550 -0.00001 0.00000 -0.00151 -0.00151 2.07400 R18 2.07625 0.00000 0.00000 -0.00001 -0.00001 2.07624 R19 2.94407 -0.00012 0.00000 -0.00066 -0.00094 2.94313 R20 2.07557 0.00001 0.00000 0.00147 0.00147 2.07704 R21 2.07631 0.00000 0.00000 -0.00009 -0.00009 2.07622 R22 2.68217 0.00055 0.00000 0.01761 0.01772 2.69989 R23 2.68684 -0.00054 0.00000 -0.02064 -0.02026 2.66658 R24 2.08727 -0.00001 0.00000 0.00091 0.00091 2.08818 R25 2.06659 0.00000 0.00000 -0.00115 -0.00115 2.06544 A1 2.06924 0.00000 0.00000 0.00604 0.00538 2.07462 A2 2.09648 0.00000 0.00000 -0.00440 -0.00408 2.09240 A3 2.09030 0.00000 0.00000 -0.00081 -0.00045 2.08985 A4 1.69780 -0.00004 0.00000 -0.02390 -0.02344 1.67436 A5 2.07732 0.00000 0.00000 -0.00052 -0.00041 2.07691 A6 2.10716 -0.00002 0.00000 0.01811 0.01652 2.12367 A7 1.73620 0.00001 0.00000 0.01445 0.01470 1.75090 A8 1.64120 0.00005 0.00000 -0.02813 -0.02850 1.61270 A9 2.02366 0.00002 0.00000 -0.00178 -0.00116 2.02251 A10 1.70078 -0.00004 0.00000 0.01770 0.01819 1.71897 A11 2.07659 0.00000 0.00000 -0.00026 -0.00015 2.07643 A12 2.10525 -0.00002 0.00000 -0.01883 -0.02036 2.08488 A13 1.73590 -0.00001 0.00000 -0.01457 -0.01443 1.72147 A14 1.64534 0.00003 0.00000 0.03452 0.03427 1.67961 A15 2.02346 0.00003 0.00000 0.00309 0.00367 2.02713 A16 2.06849 0.00001 0.00000 -0.00600 -0.00670 2.06179 A17 2.09025 0.00000 0.00000 0.00081 0.00119 2.09144 A18 2.09689 -0.00001 0.00000 0.00516 0.00549 2.10238 A19 1.54278 0.00004 0.00000 -0.03024 -0.02972 1.51306 A20 1.86688 -0.00001 0.00000 -0.01866 -0.01972 1.84716 A21 1.78618 -0.00003 0.00000 0.00863 0.00930 1.79547 A22 2.22278 -0.00005 0.00000 0.00818 0.00740 2.23018 A23 2.03292 -0.00001 0.00000 0.01084 0.01087 2.04380 A24 1.90143 0.00005 0.00000 0.00435 0.00402 1.90545 A25 1.86980 0.00000 0.00000 0.01872 0.01741 1.88721 A26 1.54790 -0.00001 0.00000 0.03038 0.03085 1.57875 A27 1.78494 0.00000 0.00000 -0.02520 -0.02416 1.76078 A28 2.21898 0.00004 0.00000 -0.00651 -0.00706 2.21192 A29 1.90198 -0.00004 0.00000 -0.00746 -0.00759 1.89439 A30 2.03220 0.00001 0.00000 -0.00121 -0.00106 2.03114 A31 1.92289 0.00001 0.00000 0.00647 0.00769 1.93058 A32 1.88566 0.00000 0.00000 -0.01018 -0.00918 1.87649 A33 1.96895 0.00003 0.00000 0.00119 -0.00241 1.96654 A34 1.83832 0.00002 0.00000 0.00518 0.00465 1.84297 A35 1.93666 -0.00003 0.00000 -0.00182 -0.00083 1.93583 A36 1.90595 -0.00003 0.00000 -0.00091 0.00019 1.90615 A37 1.96910 0.00001 0.00000 -0.00141 -0.00489 1.96422 A38 1.92227 0.00002 0.00000 -0.00577 -0.00468 1.91758 A39 1.88653 0.00000 0.00000 0.00981 0.01088 1.89741 A40 1.93677 -0.00002 0.00000 0.00187 0.00273 1.93950 A41 1.90599 -0.00003 0.00000 0.00027 0.00147 1.90747 A42 1.83775 0.00001 0.00000 -0.00467 -0.00519 1.83256 A43 1.84829 -0.00018 0.00000 -0.01504 -0.01639 1.83190 A44 1.84677 0.00014 0.00000 -0.00136 -0.00225 1.84452 A45 1.87271 0.00003 0.00000 -0.00284 -0.00344 1.86927 A46 1.91775 0.00010 0.00000 0.00313 0.00334 1.92110 A47 1.91332 -0.00008 0.00000 -0.01293 -0.01284 1.90049 A48 1.91821 -0.00012 0.00000 0.00223 0.00241 1.92062 A49 1.91119 0.00005 0.00000 0.00885 0.00894 1.92013 A50 1.92977 0.00001 0.00000 0.00140 0.00137 1.93114 D1 -1.15119 -0.00003 0.00000 0.01643 0.01682 -1.13437 D2 -2.98569 -0.00002 0.00000 0.01412 0.01386 -2.97183 D3 0.57869 0.00000 0.00000 -0.02771 -0.02840 0.55030 D4 1.74163 -0.00002 0.00000 0.02007 0.02059 1.76222 D5 -0.09287 -0.00001 0.00000 0.01776 0.01763 -0.07524 D6 -2.81167 0.00000 0.00000 -0.02407 -0.02462 -2.83629 D7 0.00092 -0.00001 0.00000 -0.01818 -0.01814 -0.01722 D8 2.89295 0.00001 0.00000 -0.01762 -0.01747 2.87548 D9 -2.89280 -0.00002 0.00000 -0.02127 -0.02138 -2.91418 D10 -0.00077 0.00000 0.00000 -0.02072 -0.02071 -0.02148 D11 -3.03842 -0.00001 0.00000 0.05230 0.05238 -2.98604 D12 0.99747 0.00003 0.00000 0.05863 0.05827 1.05574 D13 -1.00036 -0.00001 0.00000 0.05713 0.05735 -0.94301 D14 -0.92409 -0.00002 0.00000 0.04887 0.04907 -0.87502 D15 3.11180 0.00002 0.00000 0.05520 0.05496 -3.11642 D16 1.11397 -0.00002 0.00000 0.05369 0.05404 1.16801 D17 1.12073 0.00001 0.00000 0.04313 0.04372 1.16446 D18 -1.12656 0.00005 0.00000 0.04946 0.04961 -1.07695 D19 -3.12439 0.00001 0.00000 0.04795 0.04869 -3.07570 D20 -0.54505 0.00001 0.00000 0.12276 0.12270 -0.42235 D21 -2.71972 0.00001 0.00000 0.12576 0.12625 -2.59348 D22 1.56432 -0.00002 0.00000 0.12893 0.12891 1.69323 D23 1.21655 -0.00002 0.00000 0.08057 0.07989 1.29644 D24 -0.95813 -0.00002 0.00000 0.08356 0.08344 -0.87469 D25 -2.95727 -0.00005 0.00000 0.08674 0.08611 -2.87116 D26 3.00698 0.00002 0.00000 0.08206 0.08168 3.08866 D27 0.83231 0.00002 0.00000 0.08505 0.08523 0.91753 D28 -1.16684 0.00000 0.00000 0.08822 0.08789 -1.07894 D29 1.15261 0.00003 0.00000 0.02025 0.01995 1.17256 D30 -1.73845 0.00001 0.00000 0.02034 0.01993 -1.71852 D31 2.98837 0.00000 0.00000 0.01380 0.01399 3.00236 D32 0.09732 -0.00002 0.00000 0.01389 0.01397 0.11129 D33 -0.58360 0.00003 0.00000 -0.02730 -0.02662 -0.61022 D34 2.80853 0.00001 0.00000 -0.02721 -0.02664 2.78189 D35 -0.99500 0.00001 0.00000 0.05608 0.05644 -0.93856 D36 3.04241 -0.00003 0.00000 0.04753 0.04733 3.08974 D37 1.00401 -0.00004 0.00000 0.04384 0.04375 1.04776 D38 -3.10930 0.00002 0.00000 0.05520 0.05542 -3.05388 D39 0.92811 -0.00002 0.00000 0.04665 0.04631 0.97442 D40 -1.11029 -0.00003 0.00000 0.04296 0.04274 -1.06755 D41 1.12839 -0.00001 0.00000 0.04669 0.04655 1.17494 D42 -1.11738 -0.00005 0.00000 0.03815 0.03744 -1.07994 D43 3.12740 -0.00006 0.00000 0.03446 0.03387 -3.12192 D44 2.73112 -0.00003 0.00000 0.12595 0.12542 2.85654 D45 -1.55240 0.00000 0.00000 0.12988 0.12987 -1.42253 D46 0.55623 -0.00002 0.00000 0.12252 0.12241 0.67863 D47 0.96381 0.00001 0.00000 0.08741 0.08755 1.05136 D48 2.96347 0.00003 0.00000 0.09134 0.09199 3.05547 D49 -1.21108 0.00001 0.00000 0.08398 0.08453 -1.12655 D50 -0.82839 0.00000 0.00000 0.08547 0.08525 -0.74314 D51 1.17128 0.00002 0.00000 0.08940 0.08969 1.26097 D52 -3.00328 0.00001 0.00000 0.08204 0.08223 -2.92105 D53 -0.00152 -0.00003 0.00000 -0.06767 -0.06764 -0.06917 D54 1.77410 -0.00003 0.00000 -0.01435 -0.01484 1.75927 D55 -1.92045 -0.00001 0.00000 -0.04425 -0.04460 -1.96505 D56 -1.76960 -0.00004 0.00000 -0.01525 -0.01481 -1.78441 D57 0.00603 -0.00005 0.00000 0.03807 0.03799 0.04402 D58 2.59465 -0.00003 0.00000 0.00817 0.00823 2.60289 D59 1.91719 -0.00004 0.00000 -0.06469 -0.06460 1.85259 D60 -2.59037 -0.00004 0.00000 -0.01137 -0.01179 -2.60216 D61 -0.00174 -0.00002 0.00000 -0.04127 -0.04155 -0.04329 D62 2.15937 -0.00003 0.00000 0.05345 0.05232 2.21169 D63 -2.47601 0.00000 0.00000 0.02602 0.02579 -2.45022 D64 0.18699 -0.00003 0.00000 0.06875 0.06863 0.25563 D65 -2.15913 -0.00001 0.00000 -0.01334 -0.01275 -2.17188 D66 -0.18384 -0.00003 0.00000 -0.00692 -0.00714 -0.19098 D67 2.47119 0.00000 0.00000 -0.03483 -0.03528 2.43591 D68 -0.00668 0.00000 0.00000 -0.15740 -0.15724 -0.16392 D69 2.16004 0.00002 0.00000 -0.16462 -0.16496 1.99508 D70 -2.10491 0.00001 0.00000 -0.16906 -0.16884 -2.27375 D71 -2.17403 -0.00001 0.00000 -0.16541 -0.16493 -2.33896 D72 -0.00730 0.00001 0.00000 -0.17263 -0.17265 -0.17995 D73 2.01093 0.00000 0.00000 -0.17707 -0.17653 1.83440 D74 2.09033 0.00000 0.00000 -0.17011 -0.17021 1.92011 D75 -2.02613 0.00002 0.00000 -0.17734 -0.17793 -2.20407 D76 -0.00790 0.00001 0.00000 -0.18178 -0.18181 -0.18971 D77 -0.29918 0.00000 0.00000 -0.07334 -0.07341 -0.37259 D78 1.78577 -0.00007 0.00000 -0.07057 -0.07067 1.71510 D79 -2.37325 -0.00003 0.00000 -0.07516 -0.07509 -2.44834 D80 0.29796 0.00002 0.00000 0.04994 0.05009 0.34805 D81 -1.78670 -0.00006 0.00000 0.04660 0.04676 -1.73994 D82 2.37341 -0.00003 0.00000 0.03773 0.03766 2.41106 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.294781 0.001800 NO RMS Displacement 0.061036 0.001200 NO Predicted change in Energy=-6.052202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824679 0.716042 1.533683 2 6 0 -1.160670 1.375780 0.367709 3 6 0 -1.062631 -1.353809 0.345894 4 6 0 -0.762096 -0.694561 1.525002 5 6 0 0.739526 0.720846 -0.837406 6 1 0 0.419356 1.417207 -1.599412 7 6 0 0.700424 -0.661023 -0.881974 8 1 0 0.373402 -1.272820 -1.712551 9 1 0 -0.893054 -2.427613 0.284021 10 1 0 -1.055208 2.458820 0.324758 11 6 0 -2.131565 -0.792773 -0.569871 12 1 0 -2.057113 -1.239281 -1.569680 13 1 0 -3.105942 -1.112417 -0.175461 14 6 0 -2.096694 0.762140 -0.651378 15 1 0 -1.823088 1.099861 -1.660912 16 1 0 -3.108133 1.157142 -0.483808 17 8 0 1.781889 1.121078 -0.012727 18 8 0 1.763089 -1.160489 -0.123291 19 6 0 2.583483 -0.048527 0.162511 20 1 0 3.444562 -0.025317 -0.529639 21 1 0 2.924154 -0.091828 1.200146 22 1 0 -0.268045 -1.218858 2.338855 23 1 0 -0.395617 1.269787 2.365038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381173 0.000000 3 C 2.398280 2.731436 0.000000 4 C 1.412018 2.405099 1.383916 0.000000 5 C 2.840568 2.343499 2.992016 3.136753 0.000000 6 H 3.443187 2.523443 3.695812 3.951880 1.080778 7 C 3.171380 3.028852 2.257427 2.816669 1.383140 8 H 3.991116 3.700803 2.511165 3.479295 2.207857 9 H 3.383622 3.813714 1.088871 2.135568 3.719638 10 H 2.133522 1.089010 3.812694 3.386785 2.755404 11 C 2.899899 2.554273 1.515258 2.504712 3.256652 12 H 3.869502 3.375741 2.161373 3.398653 3.492780 13 H 3.386531 3.204721 2.122546 2.925712 4.311224 14 C 2.528763 1.513682 2.557553 2.939347 2.842614 15 H 3.368913 2.151797 3.259763 3.807322 2.718235 16 H 3.078799 2.136702 3.343256 3.601113 3.888427 17 O 3.057718 2.977962 3.787475 3.483248 1.388093 18 O 3.600483 3.901551 2.870923 3.051314 2.257667 19 C 3.752366 4.011164 3.877053 3.669692 2.234266 20 H 4.799305 4.896577 4.779773 4.729208 2.822888 21 H 3.849370 4.419571 4.268114 3.749300 3.095909 22 H 2.168405 3.378511 2.149761 1.086890 3.855682 23 H 1.087143 2.141463 3.377145 2.167633 3.441734 6 7 8 9 10 6 H 0.000000 7 C 2.216474 0.000000 8 H 2.692797 1.082172 0.000000 9 H 4.477988 2.649444 2.631303 0.000000 10 H 2.638508 3.777812 4.485164 4.889292 0.000000 11 C 3.528620 2.852180 2.794821 2.221654 3.540022 12 H 3.631902 2.900230 2.434942 2.490657 4.274185 13 H 4.566657 3.897607 3.807127 2.614907 4.148428 14 C 2.767379 3.146813 3.371724 3.535285 2.217264 15 H 2.265622 3.174203 3.233705 4.134102 2.525726 16 H 3.708825 4.239029 4.419912 4.283294 2.561765 17 O 2.112287 2.258549 3.256376 4.453828 3.154770 18 O 3.260225 1.397971 2.114142 2.970960 4.609007 19 C 3.152173 2.238752 3.146301 4.214395 4.421898 20 H 3.518119 2.838759 3.519597 5.024736 5.210457 21 H 4.048299 3.099062 4.047824 4.567959 4.807019 22 H 4.788664 3.409230 4.102226 2.464562 4.266325 23 H 4.050034 3.933500 4.866516 4.271867 2.451857 11 12 13 14 15 11 C 0.000000 12 H 1.097511 0.000000 13 H 1.098700 1.749280 0.000000 14 C 1.557437 2.202391 2.181522 0.000000 15 H 2.206261 2.352589 2.957440 1.099124 0.000000 16 H 2.182489 2.833126 2.290411 1.098689 1.743616 17 O 4.391852 4.767949 5.376418 3.947166 3.963940 18 O 3.937382 4.085608 4.869548 4.344341 4.509337 19 C 4.829282 5.094459 5.797900 4.819092 4.905255 20 H 5.628836 5.729208 6.649536 5.598251 5.503992 21 H 5.402275 5.813915 6.268648 5.419069 5.669398 22 H 3.480652 4.298584 3.792990 4.026140 4.877781 23 H 3.985142 4.953584 4.413037 3.500020 4.274906 16 17 18 19 20 16 H 0.000000 17 O 4.912793 0.000000 18 O 5.406495 2.284321 0.000000 19 C 5.853705 1.428718 1.411095 0.000000 20 H 6.658687 2.084682 2.069078 1.105019 0.000000 21 H 6.386244 2.060818 2.059513 1.092986 1.807597 22 H 4.656061 3.899676 3.192346 3.773243 4.841100 23 H 3.935271 3.227602 4.093658 3.932444 4.980303 21 22 23 21 H 0.000000 22 H 3.571693 0.000000 23 H 3.772512 2.492051 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858316 -0.768960 1.435087 2 6 0 1.172804 -1.372533 0.233240 3 6 0 1.035273 1.353621 0.332779 4 6 0 0.775398 0.639573 1.489423 5 6 0 -0.767686 -0.695572 -0.892908 6 1 0 -0.457828 -1.353400 -1.692490 7 6 0 -0.749501 0.687372 -0.878281 8 1 0 -0.453277 1.339392 -1.689587 9 1 0 0.848813 2.426355 0.322087 10 1 0 1.081715 -2.454208 0.145921 11 6 0 2.087569 0.849142 -0.633752 12 1 0 1.980394 1.337164 -1.610931 13 1 0 3.067352 1.166446 -0.251020 14 6 0 2.072756 -0.701159 -0.781934 15 1 0 1.777453 -0.999192 -1.797831 16 1 0 3.093800 -1.087396 -0.657809 17 8 0 -1.782105 -1.147014 -0.059868 18 8 0 -1.798796 1.137217 -0.071472 19 6 0 -2.595408 0.001456 0.186688 20 1 0 -3.474032 -0.005136 -0.483418 21 1 0 -2.909162 -0.005296 1.233652 22 1 0 0.295563 1.120603 2.337773 23 1 0 0.459289 -1.364595 2.252323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9602236 1.0000424 0.9279965 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5926600417 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= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.018236 -0.000002 -0.006300 Ang= -2.21 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=164758057. 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) = -500.490277611 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000249876 -0.000416106 0.000342062 2 6 0.000083379 0.000450768 -0.000175210 3 6 -0.000552755 -0.000648819 0.000446402 4 6 0.000304411 0.000500125 0.000029971 5 6 -0.001952482 0.000944132 -0.000232228 6 1 0.000164586 0.000159894 -0.000009096 7 6 0.000411894 -0.000065364 -0.000113656 8 1 0.000032408 -0.000044145 0.000135093 9 1 -0.000072813 -0.000013496 0.000031219 10 1 0.000000156 0.000022633 0.000050022 11 6 0.000142263 0.000721873 -0.000366259 12 1 0.000275412 0.000183649 -0.000143094 13 1 -0.000140519 0.000151387 -0.000173649 14 6 -0.000113987 -0.000629825 -0.000237355 15 1 -0.000236271 -0.000123629 -0.000100188 16 1 -0.000079280 -0.000255632 0.000410213 17 8 0.003158770 -0.002963329 -0.001066003 18 8 -0.001477662 -0.003115003 -0.000573830 19 6 0.000357837 0.004680508 0.001924421 20 1 -0.000352084 0.000926684 -0.000170202 21 1 0.000106941 -0.000494840 0.000079918 22 1 0.000048594 0.000051689 -0.000037085 23 1 0.000141077 -0.000023153 -0.000051464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680508 RMS 0.000990609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003314315 RMS 0.000427436 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00055 0.00238 0.00421 0.00555 Eigenvalues --- 0.01343 0.01461 0.01500 0.01625 0.02301 Eigenvalues --- 0.02425 0.02542 0.02876 0.03160 0.03546 Eigenvalues --- 0.03643 0.04081 0.04361 0.04690 0.05161 Eigenvalues --- 0.05196 0.05467 0.06922 0.07225 0.07481 Eigenvalues --- 0.07511 0.07950 0.08545 0.09093 0.09621 Eigenvalues --- 0.09892 0.10339 0.10668 0.11097 0.11809 Eigenvalues --- 0.11869 0.12632 0.14550 0.18541 0.18969 Eigenvalues --- 0.23535 0.25448 0.25653 0.25827 0.28631 Eigenvalues --- 0.29181 0.29886 0.30410 0.31512 0.31869 Eigenvalues --- 0.31912 0.32771 0.33988 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37615 0.38794 0.39167 Eigenvalues --- 0.41522 0.41529 0.43858 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56856 0.56253 0.17101 -0.16763 0.15768 D63 R13 D3 D56 D33 1 -0.15507 -0.12179 -0.11782 0.11541 0.11511 RFO step: Lambda0=5.209422251D-07 Lambda=-4.88051520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03563144 RMS(Int)= 0.00079853 Iteration 2 RMS(Cart)= 0.00102318 RMS(Int)= 0.00024500 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00024500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61004 0.00031 0.00000 0.00288 0.00299 2.61303 R2 2.66833 -0.00025 0.00000 -0.00170 -0.00152 2.66681 R3 2.05440 0.00001 0.00000 -0.00007 -0.00007 2.05433 R4 4.42857 0.00015 0.00000 -0.05822 -0.05830 4.37027 R5 2.05793 0.00002 0.00000 -0.00002 -0.00002 2.05791 R6 2.86045 0.00037 0.00000 0.00190 0.00185 2.86230 R7 2.61522 0.00021 0.00000 -0.00136 -0.00129 2.61393 R8 4.26592 0.00020 0.00000 0.06005 0.06008 4.32599 R9 2.05767 0.00000 0.00000 -0.00007 -0.00007 2.05760 R10 2.86342 0.00038 0.00000 -0.00044 -0.00047 2.86295 R11 2.05392 -0.00003 0.00000 0.00029 0.00029 2.05421 R12 2.04237 0.00006 0.00000 0.00093 0.00093 2.04330 R13 2.61376 0.00049 0.00000 0.00145 0.00133 2.61509 R14 2.62312 0.00087 0.00000 0.00643 0.00636 2.62947 R15 2.04501 -0.00009 0.00000 -0.00116 -0.00116 2.04385 R16 2.64178 0.00057 0.00000 -0.00758 -0.00752 2.63426 R17 2.07400 0.00007 0.00000 0.00090 0.00090 2.07489 R18 2.07624 0.00002 0.00000 0.00016 0.00016 2.07640 R19 2.94313 -0.00067 0.00000 -0.00069 -0.00079 2.94234 R20 2.07704 -0.00001 0.00000 -0.00085 -0.00085 2.07620 R21 2.07622 0.00004 0.00000 0.00001 0.00001 2.07623 R22 2.69989 -0.00280 0.00000 -0.01638 -0.01643 2.68346 R23 2.66658 0.00331 0.00000 0.01863 0.01874 2.68533 R24 2.08818 -0.00015 0.00000 -0.00097 -0.00097 2.08721 R25 2.06544 0.00013 0.00000 0.00093 0.00093 2.06638 A1 2.07462 0.00006 0.00000 -0.00353 -0.00371 2.07091 A2 2.09240 -0.00003 0.00000 0.00214 0.00222 2.09462 A3 2.08985 -0.00004 0.00000 0.00003 0.00012 2.08997 A4 1.67436 0.00002 0.00000 0.01593 0.01611 1.69047 A5 2.07691 -0.00001 0.00000 -0.00040 -0.00042 2.07649 A6 2.12367 -0.00014 0.00000 -0.00963 -0.01024 2.11343 A7 1.75090 0.00002 0.00000 -0.00738 -0.00729 1.74361 A8 1.61270 -0.00002 0.00000 0.01902 0.01888 1.63159 A9 2.02251 0.00014 0.00000 -0.00043 -0.00027 2.02224 A10 1.71897 -0.00003 0.00000 -0.01378 -0.01357 1.70540 A11 2.07643 0.00003 0.00000 0.00121 0.00123 2.07767 A12 2.08488 -0.00007 0.00000 0.01337 0.01271 2.09760 A13 1.72147 0.00001 0.00000 0.00830 0.00830 1.72978 A14 1.67961 -0.00011 0.00000 -0.02278 -0.02277 1.65684 A15 2.02713 0.00009 0.00000 -0.00157 -0.00141 2.02571 A16 2.06179 0.00004 0.00000 0.00539 0.00517 2.06696 A17 2.09144 -0.00003 0.00000 -0.00102 -0.00090 2.09055 A18 2.10238 0.00000 0.00000 -0.00364 -0.00354 2.09884 A19 1.51306 0.00001 0.00000 0.02263 0.02282 1.53588 A20 1.84716 -0.00005 0.00000 0.01596 0.01569 1.86285 A21 1.79547 0.00049 0.00000 0.00035 0.00054 1.79602 A22 2.23018 0.00019 0.00000 -0.00573 -0.00626 2.22392 A23 2.04380 0.00006 0.00000 -0.01003 -0.01013 2.03366 A24 1.90545 -0.00043 0.00000 -0.00418 -0.00449 1.90095 A25 1.88721 -0.00003 0.00000 -0.01348 -0.01391 1.87330 A26 1.57875 -0.00005 0.00000 -0.02175 -0.02160 1.55716 A27 1.76078 0.00009 0.00000 0.01472 0.01520 1.77598 A28 2.21192 -0.00007 0.00000 0.00612 0.00585 2.21777 A29 1.89439 0.00010 0.00000 0.00765 0.00752 1.90191 A30 2.03114 -0.00003 0.00000 -0.00061 -0.00059 2.03055 A31 1.93058 0.00005 0.00000 -0.00468 -0.00427 1.92630 A32 1.87649 0.00003 0.00000 0.00478 0.00511 1.88160 A33 1.96654 0.00016 0.00000 0.00394 0.00275 1.96928 A34 1.84297 0.00009 0.00000 -0.00223 -0.00241 1.84056 A35 1.93583 -0.00010 0.00000 -0.00010 0.00023 1.93607 A36 1.90615 -0.00023 0.00000 -0.00194 -0.00158 1.90457 A37 1.96422 0.00009 0.00000 0.00508 0.00390 1.96812 A38 1.91758 0.00008 0.00000 0.00237 0.00274 1.92032 A39 1.89741 0.00002 0.00000 -0.00732 -0.00695 1.89046 A40 1.93950 -0.00011 0.00000 -0.00244 -0.00214 1.93736 A41 1.90747 -0.00018 0.00000 -0.00219 -0.00178 1.90568 A42 1.83256 0.00010 0.00000 0.00420 0.00402 1.83658 A43 1.83190 0.00125 0.00000 0.01630 0.01550 1.84740 A44 1.84452 -0.00055 0.00000 0.00207 0.00146 1.84598 A45 1.86927 -0.00016 0.00000 0.00401 0.00348 1.87275 A46 1.92110 -0.00111 0.00000 -0.00468 -0.00452 1.91657 A47 1.90049 0.00074 0.00000 0.01189 0.01199 1.91248 A48 1.92062 0.00047 0.00000 -0.00247 -0.00235 1.91827 A49 1.92013 -0.00011 0.00000 -0.00786 -0.00775 1.91238 A50 1.93114 0.00015 0.00000 -0.00064 -0.00066 1.93049 D1 -1.13437 -0.00003 0.00000 -0.00970 -0.00957 -1.14394 D2 -2.97183 -0.00005 0.00000 -0.01055 -0.01065 -2.98248 D3 0.55030 -0.00007 0.00000 0.02129 0.02103 0.57133 D4 1.76222 -0.00005 0.00000 -0.01592 -0.01573 1.74649 D5 -0.07524 -0.00008 0.00000 -0.01677 -0.01681 -0.09205 D6 -2.83629 -0.00009 0.00000 0.01507 0.01487 -2.82143 D7 -0.01722 -0.00002 0.00000 0.00420 0.00421 -0.01301 D8 2.87548 0.00003 0.00000 0.00691 0.00698 2.88245 D9 -2.91418 0.00000 0.00000 0.01010 0.01005 -2.90413 D10 -0.02148 0.00005 0.00000 0.01281 0.01282 -0.00866 D11 -2.98604 0.00004 0.00000 -0.02685 -0.02677 -3.01281 D12 1.05574 -0.00015 0.00000 -0.03040 -0.03056 1.02518 D13 -0.94301 0.00013 0.00000 -0.03199 -0.03184 -0.97485 D14 -0.87502 0.00004 0.00000 -0.02459 -0.02451 -0.89952 D15 -3.11642 -0.00015 0.00000 -0.02814 -0.02829 3.13847 D16 1.16801 0.00013 0.00000 -0.02974 -0.02957 1.13844 D17 1.16446 0.00018 0.00000 -0.02178 -0.02159 1.14286 D18 -1.07695 -0.00001 0.00000 -0.02533 -0.02538 -1.10232 D19 -3.07570 0.00028 0.00000 -0.02692 -0.02666 -3.10236 D20 -0.42235 0.00000 0.00000 -0.07282 -0.07281 -0.49516 D21 -2.59348 0.00002 0.00000 -0.07510 -0.07492 -2.66840 D22 1.69323 -0.00015 0.00000 -0.07735 -0.07734 1.61589 D23 1.29644 -0.00002 0.00000 -0.04329 -0.04350 1.25294 D24 -0.87469 0.00001 0.00000 -0.04557 -0.04561 -0.92030 D25 -2.87116 -0.00017 0.00000 -0.04782 -0.04803 -2.91919 D26 3.08866 0.00001 0.00000 -0.04200 -0.04212 3.04654 D27 0.91753 0.00004 0.00000 -0.04428 -0.04423 0.87330 D28 -1.07894 -0.00014 0.00000 -0.04652 -0.04665 -1.12559 D29 1.17256 0.00005 0.00000 -0.01114 -0.01120 1.16136 D30 -1.71852 0.00001 0.00000 -0.01427 -0.01438 -1.73289 D31 3.00236 0.00006 0.00000 -0.00941 -0.00933 2.99303 D32 0.11129 0.00001 0.00000 -0.01253 -0.01251 0.09878 D33 -0.61022 0.00022 0.00000 0.02049 0.02073 -0.58949 D34 2.78189 0.00017 0.00000 0.01737 0.01755 2.79944 D35 -0.93856 -0.00008 0.00000 -0.02964 -0.02945 -0.96801 D36 3.08974 0.00002 0.00000 -0.02324 -0.02338 3.06636 D37 1.04776 0.00006 0.00000 -0.01940 -0.01945 1.02831 D38 -3.05388 -0.00011 0.00000 -0.02942 -0.02926 -3.08314 D39 0.97442 0.00000 0.00000 -0.02302 -0.02319 0.95124 D40 -1.06755 0.00003 0.00000 -0.01919 -0.01926 -1.08681 D41 1.17494 -0.00018 0.00000 -0.02428 -0.02422 1.15071 D42 -1.07994 -0.00008 0.00000 -0.01788 -0.01815 -1.09810 D43 -3.12192 -0.00004 0.00000 -0.01405 -0.01423 -3.13615 D44 2.85654 -0.00021 0.00000 -0.07435 -0.07453 2.78202 D45 -1.42253 -0.00006 0.00000 -0.07676 -0.07676 -1.49930 D46 0.67863 -0.00024 0.00000 -0.07357 -0.07359 0.60504 D47 1.05136 -0.00009 0.00000 -0.04765 -0.04760 1.00375 D48 3.05547 0.00006 0.00000 -0.05006 -0.04984 3.00562 D49 -1.12655 -0.00012 0.00000 -0.04686 -0.04667 -1.17323 D50 -0.74314 -0.00007 0.00000 -0.04469 -0.04477 -0.78791 D51 1.26097 0.00008 0.00000 -0.04710 -0.04701 1.21396 D52 -2.92105 -0.00010 0.00000 -0.04391 -0.04384 -2.96489 D53 -0.06917 0.00010 0.00000 0.03574 0.03574 -0.03343 D54 1.75927 -0.00003 0.00000 -0.00208 -0.00228 1.75698 D55 -1.96505 -0.00003 0.00000 0.02156 0.02136 -1.94369 D56 -1.78441 0.00005 0.00000 -0.00515 -0.00500 -1.78941 D57 0.04402 -0.00008 0.00000 -0.04298 -0.04302 0.00099 D58 2.60289 -0.00008 0.00000 -0.01933 -0.01938 2.58351 D59 1.85259 0.00046 0.00000 0.04192 0.04186 1.89445 D60 -2.60216 0.00032 0.00000 0.00409 0.00383 -2.59833 D61 -0.04329 0.00032 0.00000 0.02773 0.02748 -0.01581 D62 2.21169 -0.00019 0.00000 -0.03753 -0.03801 2.17368 D63 -2.45022 0.00010 0.00000 -0.01383 -0.01412 -2.46434 D64 0.25563 -0.00019 0.00000 -0.05407 -0.05420 0.20143 D65 -2.17188 0.00030 0.00000 0.02050 0.02059 -2.15129 D66 -0.19098 0.00034 0.00000 0.01483 0.01472 -0.17626 D67 2.43591 0.00032 0.00000 0.03788 0.03757 2.47348 D68 -0.16392 0.00015 0.00000 0.09191 0.09195 -0.07197 D69 1.99508 0.00023 0.00000 0.09694 0.09683 2.09191 D70 -2.27375 0.00019 0.00000 0.09936 0.09943 -2.17431 D71 -2.33896 0.00004 0.00000 0.09519 0.09535 -2.24361 D72 -0.17995 0.00012 0.00000 0.10023 0.10022 -0.07973 D73 1.83440 0.00008 0.00000 0.10264 0.10283 1.93723 D74 1.92011 0.00013 0.00000 0.09911 0.09907 2.01918 D75 -2.20407 0.00021 0.00000 0.10414 0.10394 -2.10012 D76 -0.18971 0.00016 0.00000 0.10656 0.10655 -0.08316 D77 -0.37259 0.00045 0.00000 0.06343 0.06346 -0.30913 D78 1.71510 0.00030 0.00000 0.06021 0.06016 1.77526 D79 -2.44834 0.00027 0.00000 0.06408 0.06416 -2.38418 D80 0.34805 -0.00048 0.00000 -0.04879 -0.04872 0.29933 D81 -1.73994 0.00069 0.00000 -0.04415 -0.04403 -1.78397 D82 2.41106 0.00025 0.00000 -0.03654 -0.03661 2.37445 Item Value Threshold Converged? Maximum Force 0.003314 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.174170 0.001800 NO RMS Displacement 0.035598 0.001200 NO Predicted change in Energy=-2.937391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799968 0.710927 1.530683 2 6 0 -1.127539 1.369891 0.360010 3 6 0 -1.089503 -1.362666 0.356037 4 6 0 -0.772042 -0.700008 1.527975 5 6 0 0.723689 0.706937 -0.857281 6 1 0 0.403601 1.381243 -1.639584 7 6 0 0.709790 -0.676619 -0.881866 8 1 0 0.375730 -1.310944 -1.691687 9 1 0 -0.937094 -2.439307 0.299657 10 1 0 -1.006191 2.451023 0.311519 11 6 0 -2.124576 -0.786518 -0.588382 12 1 0 -1.998491 -1.205675 -1.595350 13 1 0 -3.113446 -1.126820 -0.251250 14 6 0 -2.106762 0.769904 -0.627583 15 1 0 -1.891058 1.135842 -1.640820 16 1 0 -3.110784 1.148577 -0.391641 17 8 0 1.785347 1.133395 -0.065343 18 8 0 1.776231 -1.154112 -0.121661 19 6 0 2.579809 -0.019460 0.171787 20 1 0 3.465926 -0.005506 -0.487406 21 1 0 2.882004 -0.046433 1.222335 22 1 0 -0.291558 -1.232068 2.345112 23 1 0 -0.347767 1.257784 2.354247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382754 0.000000 3 C 2.400710 2.732824 0.000000 4 C 1.411214 2.403123 1.383233 0.000000 5 C 2.832651 2.312649 3.007168 3.147403 0.000000 6 H 3.456659 2.518510 3.706872 3.968271 1.081269 7 C 3.166235 3.017654 2.289218 2.829082 1.383845 8 H 3.981695 3.695423 2.518483 3.472296 2.211143 9 H 3.384997 3.814433 1.088835 2.135689 3.741064 10 H 2.134672 1.089001 3.814859 3.385792 2.720369 11 C 2.913309 2.558053 1.515009 2.513126 3.227279 12 H 3.857706 3.348960 2.158429 3.393380 3.407799 13 H 3.450330 3.248235 2.126209 2.971528 4.295758 14 C 2.523747 1.514663 2.559332 2.930623 2.840454 15 H 3.380748 2.154312 3.297343 3.829335 2.763113 16 H 3.037554 2.132422 3.309221 3.545689 3.887808 17 O 3.067512 2.953263 3.830489 3.527076 1.391457 18 O 3.584049 3.877431 2.912751 3.069397 2.261081 19 C 3.715233 3.963603 3.911777 3.679306 2.243171 20 H 4.773239 4.869266 4.827547 4.743887 2.857315 21 H 3.771682 4.338895 4.272681 3.724597 3.090420 22 H 2.167257 3.377821 2.147135 1.087044 3.878889 23 H 1.087105 2.144199 3.377835 2.166953 3.430066 6 7 8 9 10 6 H 0.000000 7 C 2.214201 0.000000 8 H 2.692835 1.081561 0.000000 9 H 4.489401 2.686130 2.638591 0.000000 10 H 2.634150 3.761769 4.480506 4.890832 0.000000 11 C 3.492262 2.851639 2.782775 2.220459 3.541508 12 H 3.530460 2.850219 2.378505 2.497891 4.241727 13 H 4.537341 3.900960 3.779300 2.600505 4.190249 14 C 2.774852 3.176485 3.409547 3.539341 2.217956 15 H 2.307744 3.259669 3.335817 4.178180 2.514819 16 H 3.736629 4.262447 4.460397 4.251556 2.572958 17 O 2.109239 2.258248 3.256809 4.506563 3.109800 18 O 3.258256 1.393990 2.109735 3.031727 4.574551 19 C 3.158943 2.244774 3.162029 4.270903 4.356858 20 H 3.553650 2.863962 3.564235 5.092096 5.164557 21 H 4.046149 3.089224 4.046223 4.600292 4.710088 22 H 4.815645 3.424121 4.092339 2.461306 4.267477 23 H 4.065769 3.915707 4.846791 4.270495 2.455622 11 12 13 14 15 11 C 0.000000 12 H 1.097986 0.000000 13 H 1.098784 1.748126 0.000000 14 C 1.557018 2.202546 2.180046 0.000000 15 H 2.204002 2.344422 2.923145 1.098675 0.000000 16 H 2.180804 2.868556 2.279725 1.098691 1.745950 17 O 4.387156 4.704211 5.398269 3.949273 3.999761 18 O 3.945789 4.052523 4.891470 4.362961 4.582657 19 C 4.826746 5.048832 5.815355 4.819340 4.960738 20 H 5.645697 5.703315 6.678417 5.628123 5.597349 21 H 5.375153 5.753470 6.267703 5.382972 5.690127 22 H 3.487672 4.294362 3.836042 4.017433 4.904391 23 H 3.999411 4.938910 4.485970 3.496198 4.284527 16 17 18 19 20 16 H 0.000000 17 O 4.907016 0.000000 18 O 5.409084 2.288218 0.000000 19 C 5.836490 1.420026 1.421014 0.000000 20 H 6.677889 2.073543 2.075604 1.104506 0.000000 21 H 6.320322 2.062223 2.063010 1.093481 1.807168 22 H 4.594052 3.964750 3.219751 3.799803 4.862746 23 H 3.896933 3.228012 4.056935 3.868486 4.920889 21 22 23 21 H 0.000000 22 H 3.569013 0.000000 23 H 3.662461 2.490503 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832590 -0.735780 1.453429 2 6 0 1.129878 -1.370247 0.261338 3 6 0 1.077253 1.361614 0.311287 4 6 0 0.797115 0.674760 1.478801 5 6 0 -0.759051 -0.694928 -0.889416 6 1 0 -0.458002 -1.352224 -1.693452 7 6 0 -0.753203 0.688904 -0.887634 8 1 0 -0.445919 1.340584 -1.694271 9 1 0 0.917579 2.438227 0.280119 10 1 0 1.012923 -2.450943 0.195447 11 6 0 2.087803 0.809751 -0.673338 12 1 0 1.930615 1.247393 -1.667991 13 1 0 3.084133 1.149311 -0.358135 14 6 0 2.077125 -0.745711 -0.742097 15 1 0 1.834339 -1.093412 -1.755630 16 1 0 3.089506 -1.122952 -0.542358 17 8 0 -1.795240 -1.142700 -0.075804 18 8 0 -1.799878 1.145479 -0.088123 19 6 0 -2.588663 0.000724 0.206215 20 1 0 -3.493269 -0.005777 -0.427488 21 1 0 -2.860686 0.005779 1.265309 22 1 0 0.337495 1.188231 2.319491 23 1 0 0.407146 -1.300966 2.278873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542200 0.9987156 0.9271073 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1374843263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010538 0.000070 0.004220 Ang= 1.30 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=164758057. 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) = -500.490547723 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000021165 0.000129701 -0.000061931 2 6 0.000125563 -0.000091078 0.000009744 3 6 0.000022290 0.000080234 -0.000054991 4 6 -0.000027729 -0.000103111 -0.000023829 5 6 -0.000118595 -0.000259394 -0.000225934 6 1 -0.000112785 -0.000045639 0.000003425 7 6 -0.000125856 0.000060837 -0.000034772 8 1 -0.000001195 0.000017536 -0.000023543 9 1 -0.000054669 -0.000007042 0.000042149 10 1 0.000068246 -0.000013615 -0.000023873 11 6 -0.000016549 -0.000121481 0.000095108 12 1 0.000125640 0.000023223 0.000018069 13 1 -0.000013544 -0.000086996 -0.000122003 14 6 0.000057890 0.000135239 0.000016133 15 1 -0.000102199 0.000064446 0.000006009 16 1 0.000027611 -0.000003609 0.000086483 17 8 -0.000192883 0.000363725 0.000218842 18 8 0.000232910 0.000511427 0.000080453 19 6 0.000085314 -0.000567769 -0.000084868 20 1 0.000061973 -0.000164040 0.000045329 21 1 -0.000006343 0.000069791 0.000037005 22 1 -0.000003782 -0.000005199 -0.000003809 23 1 -0.000010141 0.000012817 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567769 RMS 0.000135685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393966 RMS 0.000068010 Search for a saddle point. Step number 16 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 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00038 0.00267 0.00422 0.00555 Eigenvalues --- 0.01344 0.01461 0.01500 0.01625 0.02303 Eigenvalues --- 0.02426 0.02543 0.02878 0.03162 0.03550 Eigenvalues --- 0.03648 0.04083 0.04361 0.04693 0.05164 Eigenvalues --- 0.05200 0.05472 0.06927 0.07229 0.07483 Eigenvalues --- 0.07512 0.07951 0.08547 0.09107 0.09624 Eigenvalues --- 0.09927 0.10347 0.10669 0.11113 0.11812 Eigenvalues --- 0.11869 0.12659 0.14567 0.18615 0.18983 Eigenvalues --- 0.23697 0.25477 0.25775 0.25880 0.28662 Eigenvalues --- 0.29374 0.29890 0.30415 0.31517 0.31910 Eigenvalues --- 0.31926 0.32771 0.33990 0.35269 0.35272 Eigenvalues --- 0.35973 0.36065 0.37691 0.38794 0.39188 Eigenvalues --- 0.41541 0.41582 0.43866 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56725 0.56396 0.17046 -0.16807 0.15600 D63 R13 D3 D33 D56 1 -0.15592 -0.12208 -0.11728 0.11573 0.11359 RFO step: Lambda0=3.920403951D-08 Lambda=-1.20190458D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04102009 RMS(Int)= 0.00097158 Iteration 2 RMS(Cart)= 0.00121909 RMS(Int)= 0.00026274 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00026274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00010 0.00000 -0.00163 -0.00159 2.61143 R2 2.66681 0.00008 0.00000 0.00145 0.00153 2.66834 R3 2.05433 0.00000 0.00000 -0.00001 -0.00001 2.05432 R4 4.37027 -0.00011 0.00000 -0.01386 -0.01387 4.35641 R5 2.05791 0.00000 0.00000 -0.00029 -0.00029 2.05762 R6 2.86230 -0.00007 0.00000 -0.00078 -0.00078 2.86152 R7 2.61393 -0.00004 0.00000 -0.00108 -0.00103 2.61290 R8 4.32599 -0.00004 0.00000 0.01497 0.01494 4.34093 R9 2.05760 0.00000 0.00000 0.00035 0.00035 2.05795 R10 2.86295 -0.00009 0.00000 -0.00122 -0.00122 2.86173 R11 2.05421 0.00000 0.00000 -0.00002 -0.00002 2.05420 R12 2.04330 0.00000 0.00000 -0.00012 -0.00012 2.04318 R13 2.61509 -0.00020 0.00000 -0.00251 -0.00277 2.61232 R14 2.62947 0.00022 0.00000 0.00430 0.00425 2.63372 R15 2.04385 0.00001 0.00000 -0.00011 -0.00011 2.04375 R16 2.63426 0.00007 0.00000 -0.00063 -0.00070 2.63356 R17 2.07489 -0.00001 0.00000 0.00087 0.00087 2.07576 R18 2.07640 0.00000 0.00000 -0.00028 -0.00028 2.07612 R19 2.94234 0.00014 0.00000 0.00283 0.00282 2.94516 R20 2.07620 -0.00001 0.00000 -0.00095 -0.00095 2.07524 R21 2.07623 -0.00001 0.00000 0.00014 0.00014 2.07637 R22 2.68346 0.00038 0.00000 0.00599 0.00615 2.68961 R23 2.68533 -0.00039 0.00000 -0.00679 -0.00664 2.67869 R24 2.08721 0.00002 0.00000 0.00035 0.00035 2.08756 R25 2.06638 0.00003 0.00000 0.00035 0.00035 2.06673 A1 2.07091 -0.00001 0.00000 -0.00175 -0.00210 2.06882 A2 2.09462 0.00000 0.00000 0.00277 0.00293 2.09755 A3 2.08997 0.00001 0.00000 0.00041 0.00058 2.09055 A4 1.69047 0.00002 0.00000 0.00858 0.00872 1.69919 A5 2.07649 -0.00001 0.00000 0.00146 0.00152 2.07802 A6 2.11343 0.00002 0.00000 -0.00902 -0.00950 2.10393 A7 1.74361 0.00000 0.00000 -0.01148 -0.01135 1.73227 A8 1.63159 -0.00003 0.00000 0.01425 0.01402 1.64560 A9 2.02224 -0.00001 0.00000 0.00278 0.00314 2.02538 A10 1.70540 0.00000 0.00000 -0.00654 -0.00637 1.69903 A11 2.07767 -0.00002 0.00000 -0.00246 -0.00243 2.07524 A12 2.09760 0.00002 0.00000 0.01140 0.01095 2.10855 A13 1.72978 0.00003 0.00000 0.00900 0.00913 1.73891 A14 1.65684 -0.00002 0.00000 -0.01500 -0.01528 1.64156 A15 2.02571 0.00000 0.00000 -0.00343 -0.00309 2.02263 A16 2.06696 0.00000 0.00000 0.00205 0.00172 2.06868 A17 2.09055 0.00000 0.00000 -0.00060 -0.00043 2.09011 A18 2.09884 -0.00001 0.00000 -0.00302 -0.00287 2.09597 A19 1.53588 -0.00001 0.00000 0.00743 0.00769 1.54357 A20 1.86285 0.00005 0.00000 0.00429 0.00368 1.86653 A21 1.79602 -0.00010 0.00000 -0.02123 -0.02090 1.77512 A22 2.22392 -0.00001 0.00000 -0.00065 -0.00076 2.22316 A23 2.03366 0.00005 0.00000 0.00189 0.00193 2.03560 A24 1.90095 0.00000 0.00000 0.00241 0.00246 1.90342 A25 1.87330 0.00001 0.00000 -0.00227 -0.00289 1.87041 A26 1.55716 0.00000 0.00000 -0.01233 -0.01206 1.54509 A27 1.77598 -0.00002 0.00000 0.01090 0.01126 1.78724 A28 2.21777 0.00000 0.00000 0.00268 0.00258 2.22035 A29 1.90191 -0.00004 0.00000 -0.00312 -0.00306 1.89885 A30 2.03055 0.00005 0.00000 0.00371 0.00376 2.03431 A31 1.92630 -0.00001 0.00000 -0.00563 -0.00515 1.92115 A32 1.88160 0.00001 0.00000 0.00587 0.00630 1.88790 A33 1.96928 -0.00004 0.00000 0.00039 -0.00108 1.96821 A34 1.84056 -0.00001 0.00000 -0.00287 -0.00309 1.83747 A35 1.93607 0.00002 0.00000 0.00034 0.00071 1.93677 A36 1.90457 0.00004 0.00000 0.00198 0.00246 1.90703 A37 1.96812 0.00000 0.00000 0.00267 0.00121 1.96933 A38 1.92032 -0.00002 0.00000 0.00275 0.00323 1.92356 A39 1.89046 -0.00001 0.00000 -0.00618 -0.00575 1.88471 A40 1.93736 0.00001 0.00000 -0.00117 -0.00079 1.93657 A41 1.90568 0.00003 0.00000 -0.00011 0.00037 1.90606 A42 1.83658 -0.00001 0.00000 0.00178 0.00156 1.83814 A43 1.84740 -0.00007 0.00000 -0.00335 -0.00353 1.84387 A44 1.84598 0.00023 0.00000 0.00339 0.00317 1.84915 A45 1.87275 -0.00013 0.00000 -0.00182 -0.00181 1.87094 A46 1.91657 0.00021 0.00000 0.00428 0.00433 1.92090 A47 1.91248 -0.00005 0.00000 -0.00361 -0.00366 1.90882 A48 1.91827 -0.00008 0.00000 -0.00048 -0.00044 1.91783 A49 1.91238 0.00008 0.00000 0.00257 0.00252 1.91490 A50 1.93049 -0.00003 0.00000 -0.00096 -0.00096 1.92952 D1 -1.14394 0.00002 0.00000 -0.01175 -0.01155 -1.15549 D2 -2.98248 0.00001 0.00000 -0.00387 -0.00392 -2.98640 D3 0.57133 0.00001 0.00000 0.00865 0.00841 0.57974 D4 1.74649 0.00002 0.00000 -0.00533 -0.00511 1.74138 D5 -0.09205 0.00001 0.00000 0.00255 0.00252 -0.08953 D6 -2.82143 0.00000 0.00000 0.01507 0.01485 -2.80658 D7 -0.01301 0.00002 0.00000 0.02470 0.02471 0.01170 D8 2.88245 -0.00001 0.00000 0.01726 0.01727 2.89973 D9 -2.90413 0.00002 0.00000 0.01795 0.01795 -2.88617 D10 -0.00866 0.00000 0.00000 0.01051 0.01051 0.00185 D11 -3.01281 -0.00003 0.00000 -0.04078 -0.04082 -3.05364 D12 1.02518 -0.00002 0.00000 -0.04358 -0.04355 0.98163 D13 -0.97485 0.00001 0.00000 -0.03868 -0.03866 -1.01351 D14 -0.89952 -0.00003 0.00000 -0.03970 -0.03966 -0.93919 D15 3.13847 -0.00002 0.00000 -0.04250 -0.04239 3.09608 D16 1.13844 0.00000 0.00000 -0.03760 -0.03750 1.10094 D17 1.14286 -0.00005 0.00000 -0.03541 -0.03514 1.10772 D18 -1.10232 -0.00004 0.00000 -0.03821 -0.03787 -1.14020 D19 -3.10236 -0.00001 0.00000 -0.03332 -0.03298 -3.13533 D20 -0.49516 -0.00004 0.00000 -0.07477 -0.07477 -0.56993 D21 -2.66840 -0.00005 0.00000 -0.07729 -0.07709 -2.74549 D22 1.61589 -0.00002 0.00000 -0.07746 -0.07748 1.53842 D23 1.25294 -0.00003 0.00000 -0.05729 -0.05753 1.19541 D24 -0.92030 -0.00004 0.00000 -0.05981 -0.05985 -0.98015 D25 -2.91919 -0.00001 0.00000 -0.05998 -0.06024 -2.97943 D26 3.04654 -0.00005 0.00000 -0.06244 -0.06255 2.98400 D27 0.87330 -0.00005 0.00000 -0.06495 -0.06486 0.80844 D28 -1.12559 -0.00002 0.00000 -0.06513 -0.06525 -1.19084 D29 1.16136 -0.00005 0.00000 -0.01304 -0.01326 1.14811 D30 -1.73289 -0.00002 0.00000 -0.00592 -0.00615 -1.73904 D31 2.99303 -0.00002 0.00000 -0.00713 -0.00707 2.98597 D32 0.09878 0.00000 0.00000 -0.00001 0.00004 0.09882 D33 -0.58949 -0.00003 0.00000 0.00595 0.00620 -0.58328 D34 2.79944 0.00000 0.00000 0.01307 0.01331 2.81275 D35 -0.96801 -0.00001 0.00000 -0.04310 -0.04311 -1.01112 D36 3.06636 -0.00001 0.00000 -0.04064 -0.04061 3.02576 D37 1.02831 -0.00006 0.00000 -0.04264 -0.04266 0.98565 D38 -3.08314 0.00001 0.00000 -0.04106 -0.04115 -3.12429 D39 0.95124 0.00000 0.00000 -0.03861 -0.03865 0.91259 D40 -1.08681 -0.00004 0.00000 -0.04060 -0.04071 -1.12752 D41 1.15071 0.00001 0.00000 -0.03578 -0.03611 1.11460 D42 -1.09810 0.00001 0.00000 -0.03332 -0.03361 -1.13170 D43 -3.13615 -0.00004 0.00000 -0.03532 -0.03566 3.11138 D44 2.78202 -0.00003 0.00000 -0.07661 -0.07681 2.70521 D45 -1.49930 -0.00005 0.00000 -0.07971 -0.07971 -1.57900 D46 0.60504 -0.00002 0.00000 -0.07302 -0.07300 0.53204 D47 1.00375 -0.00002 0.00000 -0.06214 -0.06208 0.94167 D48 3.00562 -0.00004 0.00000 -0.06524 -0.06497 2.94065 D49 -1.17323 -0.00001 0.00000 -0.05854 -0.05827 -1.23149 D50 -0.78791 -0.00004 0.00000 -0.06382 -0.06390 -0.85181 D51 1.21396 -0.00006 0.00000 -0.06692 -0.06679 1.14717 D52 -2.96489 -0.00002 0.00000 -0.06022 -0.06009 -3.02498 D53 -0.03343 0.00003 0.00000 0.05038 0.05038 0.01696 D54 1.75698 0.00004 0.00000 0.03319 0.03298 1.78997 D55 -1.94369 0.00007 0.00000 0.04033 0.04019 -1.90349 D56 -1.78941 0.00001 0.00000 0.03715 0.03735 -1.75206 D57 0.00099 0.00002 0.00000 0.01997 0.01995 0.02095 D58 2.58351 0.00005 0.00000 0.02710 0.02717 2.61067 D59 1.89445 -0.00006 0.00000 0.02913 0.02924 1.92369 D60 -2.59833 -0.00005 0.00000 0.01194 0.01184 -2.58648 D61 -0.01581 -0.00002 0.00000 0.01907 0.01906 0.00324 D62 2.17368 0.00001 0.00000 -0.01507 -0.01549 2.15819 D63 -2.46434 -0.00004 0.00000 -0.01701 -0.01700 -2.48134 D64 0.20143 0.00000 0.00000 -0.01089 -0.01084 0.19059 D65 -2.15129 -0.00002 0.00000 -0.02180 -0.02136 -2.17265 D66 -0.17626 -0.00004 0.00000 -0.02046 -0.02054 -0.19680 D67 2.47348 -0.00002 0.00000 -0.01425 -0.01432 2.45916 D68 -0.07197 0.00004 0.00000 0.09891 0.09889 0.02693 D69 2.09191 0.00002 0.00000 0.10363 0.10345 2.19536 D70 -2.17431 0.00004 0.00000 0.10506 0.10512 -2.06920 D71 -2.24361 0.00007 0.00000 0.10579 0.10595 -2.13766 D72 -0.07973 0.00006 0.00000 0.11051 0.11051 0.03078 D73 1.93723 0.00007 0.00000 0.11194 0.11218 2.04941 D74 2.01918 0.00005 0.00000 0.10791 0.10784 2.12702 D75 -2.10012 0.00004 0.00000 0.11263 0.11240 -1.98773 D76 -0.08316 0.00005 0.00000 0.11406 0.11406 0.03090 D77 -0.30913 0.00000 0.00000 -0.00127 -0.00136 -0.31050 D78 1.77526 -0.00005 0.00000 -0.00051 -0.00053 1.77472 D79 -2.38418 0.00001 0.00000 -0.00129 -0.00132 -2.38550 D80 0.29933 0.00002 0.00000 0.01377 0.01388 0.31321 D81 -1.78397 -0.00011 0.00000 0.00996 0.00999 -1.77398 D82 2.37445 -0.00007 0.00000 0.00981 0.00984 2.38429 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.185744 0.001800 NO RMS Displacement 0.040995 0.001200 NO Predicted change in Energy=-7.393857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779563 0.705574 1.528396 2 6 0 -1.103000 1.367153 0.359045 3 6 0 -1.112043 -1.365336 0.357412 4 6 0 -0.791211 -0.706400 1.529885 5 6 0 0.715539 0.681395 -0.880758 6 1 0 0.377338 1.327154 -1.679271 7 6 0 0.717135 -0.700868 -0.862981 8 1 0 0.396295 -1.365584 -1.653467 9 1 0 -0.981526 -2.445377 0.307974 10 1 0 -0.956688 2.444676 0.303153 11 6 0 -2.110505 -0.774750 -0.616023 12 1 0 -1.920590 -1.155873 -1.628572 13 1 0 -3.109541 -1.146115 -0.349541 14 6 0 -2.119869 0.783644 -0.599315 15 1 0 -1.965823 1.188204 -1.608563 16 1 0 -3.114878 1.135934 -0.294130 17 8 0 1.777097 1.147681 -0.107395 18 8 0 1.778797 -1.138553 -0.073374 19 6 0 2.578801 0.005483 0.172565 20 1 0 3.464676 -0.006615 -0.487297 21 1 0 2.882684 0.024310 1.222995 22 1 0 -0.329879 -1.248839 2.351211 23 1 0 -0.307897 1.242488 2.347563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381911 0.000000 3 C 2.402169 2.732504 0.000000 4 C 1.412023 2.401604 1.382686 0.000000 5 C 2.835478 2.305311 3.010354 3.163459 0.000000 6 H 3.466109 2.519471 3.689964 3.974863 1.081207 7 C 3.152280 3.013793 2.297122 2.828594 1.382378 8 H 3.974493 3.710247 2.513706 3.460986 2.211135 9 H 3.385072 3.814806 1.089021 2.133852 3.750975 10 H 2.134728 1.088847 3.813564 3.385488 2.703174 11 C 2.925969 2.559994 1.514363 2.519946 3.190135 12 H 3.838408 3.314323 2.154474 3.384284 3.299084 13 H 3.519119 3.293147 2.130221 3.016662 4.272379 14 C 2.515883 1.514252 2.559132 2.918742 2.851175 15 H 3.388312 2.155915 3.333852 3.849558 2.824227 16 H 2.993410 2.127852 3.269894 3.481473 3.901645 17 O 3.067211 2.925865 3.857256 3.565741 1.393706 18 O 3.537185 3.843215 2.931547 3.059761 2.257121 19 C 3.688769 3.929959 3.941528 3.702172 2.244569 20 H 4.752241 4.844294 4.848300 4.761438 2.861105 21 H 3.737572 4.293636 4.317197 3.758407 3.090963 22 H 2.167711 3.377848 2.144898 1.087035 3.906959 23 H 1.087097 2.145212 3.377588 2.168030 3.432827 6 7 8 9 10 6 H 0.000000 7 C 2.212389 0.000000 8 H 2.692927 1.081505 0.000000 9 H 4.475225 2.701832 2.628991 0.000000 10 H 2.637895 3.749133 4.491882 4.890118 0.000000 11 C 3.426056 2.839364 2.776584 2.217963 3.541310 12 H 3.383559 2.784017 2.326490 2.508959 4.198169 13 H 4.477005 3.886556 3.746902 2.578538 4.237283 14 C 2.774482 3.212769 3.472966 3.541973 2.219564 15 H 2.348342 3.364929 3.479001 4.224319 2.500347 16 H 3.761749 4.287395 4.520367 4.211830 2.593711 17 O 2.112422 2.260877 3.257829 4.548911 3.053576 18 O 3.259249 1.393620 2.111765 3.077759 4.523735 19 C 3.165841 2.244346 3.158726 4.324462 4.297255 20 H 3.568108 2.858690 3.552705 5.133101 5.116844 21 H 4.049359 3.093022 4.048206 4.676402 4.630880 22 H 4.835358 3.424550 4.071659 2.455843 4.269599 23 H 4.085598 3.890362 4.827646 4.267792 2.458820 11 12 13 14 15 11 C 0.000000 12 H 1.098444 0.000000 13 H 1.098635 1.746316 0.000000 14 C 1.558512 2.204725 2.183074 0.000000 15 H 2.204373 2.344599 2.888300 1.098171 0.000000 16 H 2.182451 2.908512 2.282728 1.098767 1.746652 17 O 4.366679 4.614459 5.403644 3.944724 4.032939 18 O 3.943792 4.013030 4.896140 4.378476 4.668275 19 C 4.818736 4.983710 5.827179 4.824814 5.022435 20 H 5.629319 5.623557 6.673662 5.641293 5.672314 21 H 5.380745 5.709265 6.304723 5.378004 5.734142 22 H 3.492831 4.286920 3.877002 4.005079 4.929027 23 H 4.012666 4.915544 4.563881 3.489680 4.289825 16 17 18 19 20 16 H 0.000000 17 O 4.895551 0.000000 18 O 5.400933 2.286487 0.000000 19 C 5.823547 1.423280 1.417501 0.000000 20 H 6.680812 2.079578 2.072390 1.104689 0.000000 21 H 6.285548 2.062576 2.061889 1.093664 1.806867 22 H 4.521194 4.028324 3.215166 3.844508 4.898866 23 H 3.856039 3.222267 3.985547 3.820187 4.881495 21 22 23 21 H 0.000000 22 H 3.635153 0.000000 23 H 3.595611 2.491427 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806611 -0.692816 1.471949 2 6 0 1.096718 -1.364735 0.299754 3 6 0 1.107323 1.367629 0.274220 4 6 0 0.819128 0.719109 1.460891 5 6 0 -0.755489 -0.688195 -0.894432 6 1 0 -0.440208 -1.341105 -1.696501 7 6 0 -0.755770 0.694171 -0.888581 8 1 0 -0.456846 1.351769 -1.693480 9 1 0 0.976106 2.447311 0.219118 10 1 0 0.948261 -2.442578 0.257317 11 6 0 2.077728 0.767830 -0.721695 12 1 0 1.859701 1.140354 -1.731778 13 1 0 3.084068 1.140651 -0.486569 14 6 0 2.086639 -0.790370 -0.691770 15 1 0 1.904096 -1.203500 -1.692760 16 1 0 3.089612 -1.140839 -0.411581 17 8 0 -1.795203 -1.146903 -0.087586 18 8 0 -1.794601 1.139540 -0.073318 19 6 0 -2.588062 -0.001663 0.204859 20 1 0 -3.492096 0.005473 -0.429971 21 1 0 -2.862361 -0.011167 1.263524 22 1 0 0.381344 1.269003 2.290111 23 1 0 0.357800 -1.222244 2.308642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538751 0.9997916 0.9281629 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2609797924 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= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011639 0.000241 0.002807 Ang= 1.37 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=164758057. 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) = -500.490558521 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000114760 -0.000295692 0.000235493 2 6 -0.000184516 0.000195158 -0.000124753 3 6 -0.000364362 -0.000319112 0.000434967 4 6 0.000235247 0.000287100 -0.000043956 5 6 0.000187428 0.000743769 0.000755855 6 1 0.000344631 0.000076286 -0.000073779 7 6 0.000642116 -0.000097517 0.000047474 8 1 -0.000007179 -0.000092039 0.000125149 9 1 0.000059657 0.000005114 -0.000110841 10 1 -0.000110517 0.000027805 0.000056576 11 6 0.000080280 0.000430357 -0.000197066 12 1 -0.000075048 0.000023684 -0.000057520 13 1 -0.000020813 0.000135289 0.000088047 14 6 -0.000120754 -0.000319447 -0.000153822 15 1 0.000032794 -0.000090557 -0.000052484 16 1 -0.000045102 -0.000084319 0.000021942 17 8 0.000663497 -0.001086327 -0.000729035 18 8 -0.000697095 -0.001555731 -0.000198764 19 6 -0.000373384 0.001774275 0.000189393 20 1 -0.000156828 0.000499337 -0.000119977 21 1 -0.000053969 -0.000220965 -0.000077875 22 1 0.000002801 0.000012523 0.000013004 23 1 0.000075875 -0.000048990 -0.000028029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774275 RMS 0.000413223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219131 RMS 0.000200786 Search for a saddle point. Step number 17 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 5 6 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03878 0.00063 0.00226 0.00452 0.00553 Eigenvalues --- 0.01343 0.01465 0.01501 0.01625 0.02312 Eigenvalues --- 0.02431 0.02545 0.02873 0.03168 0.03553 Eigenvalues --- 0.03651 0.04084 0.04361 0.04700 0.05159 Eigenvalues --- 0.05202 0.05469 0.06900 0.07232 0.07482 Eigenvalues --- 0.07513 0.07955 0.08547 0.09116 0.09623 Eigenvalues --- 0.09998 0.10366 0.10670 0.11159 0.11812 Eigenvalues --- 0.11870 0.12662 0.14570 0.18634 0.18979 Eigenvalues --- 0.23822 0.25483 0.25789 0.25891 0.28672 Eigenvalues --- 0.29371 0.29891 0.30417 0.31518 0.31914 Eigenvalues --- 0.31933 0.32775 0.33997 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37668 0.38794 0.39181 Eigenvalues --- 0.41543 0.41593 0.43869 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56635 0.56423 0.17391 -0.16718 -0.15500 D67 R13 D3 D33 D56 1 0.15002 -0.12195 -0.11731 0.11553 0.11499 RFO step: Lambda0=9.057182773D-07 Lambda=-5.72023688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01153120 RMS(Int)= 0.00007855 Iteration 2 RMS(Cart)= 0.00009709 RMS(Int)= 0.00002062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61143 0.00027 0.00000 0.00166 0.00166 2.61309 R2 2.66834 -0.00018 0.00000 -0.00112 -0.00112 2.66721 R3 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05428 R4 4.35641 0.00027 0.00000 -0.00661 -0.00661 4.34980 R5 2.05762 0.00001 0.00000 0.00013 0.00013 2.05775 R6 2.86152 0.00018 0.00000 0.00072 0.00073 2.86225 R7 2.61290 0.00006 0.00000 0.00024 0.00024 2.61314 R8 4.34093 0.00020 0.00000 0.00624 0.00623 4.34716 R9 2.05795 0.00001 0.00000 -0.00017 -0.00017 2.05778 R10 2.86173 0.00025 0.00000 0.00060 0.00061 2.86234 R11 2.05420 0.00001 0.00000 0.00008 0.00008 2.05428 R12 2.04318 -0.00001 0.00000 0.00034 0.00034 2.04352 R13 2.61232 0.00055 0.00000 0.00209 0.00208 2.61439 R14 2.63372 -0.00070 0.00000 -0.00167 -0.00167 2.63205 R15 2.04375 -0.00003 0.00000 -0.00018 -0.00018 2.04357 R16 2.63356 -0.00026 0.00000 -0.00132 -0.00132 2.63224 R17 2.07576 0.00003 0.00000 -0.00020 -0.00020 2.07556 R18 2.07612 0.00000 0.00000 0.00016 0.00016 2.07628 R19 2.94516 -0.00040 0.00000 -0.00183 -0.00182 2.94334 R20 2.07524 0.00002 0.00000 0.00025 0.00025 2.07550 R21 2.07637 0.00002 0.00000 -0.00006 -0.00006 2.07631 R22 2.68961 -0.00122 0.00000 -0.00569 -0.00568 2.68393 R23 2.67869 0.00118 0.00000 0.00616 0.00616 2.68485 R24 2.08756 -0.00006 0.00000 -0.00032 -0.00032 2.08724 R25 2.06673 -0.00010 0.00000 -0.00020 -0.00020 2.06652 A1 2.06882 0.00004 0.00000 0.00021 0.00018 2.06900 A2 2.09755 0.00001 0.00000 -0.00084 -0.00082 2.09673 A3 2.09055 -0.00004 0.00000 -0.00035 -0.00035 2.09020 A4 1.69919 -0.00006 0.00000 -0.00080 -0.00079 1.69840 A5 2.07802 0.00002 0.00000 -0.00094 -0.00094 2.07707 A6 2.10393 -0.00005 0.00000 0.00183 0.00181 2.10574 A7 1.73227 -0.00001 0.00000 0.00385 0.00387 1.73613 A8 1.64560 0.00010 0.00000 -0.00150 -0.00153 1.64408 A9 2.02538 0.00002 0.00000 -0.00148 -0.00145 2.02393 A10 1.69903 -0.00004 0.00000 -0.00046 -0.00044 1.69859 A11 2.07524 0.00007 0.00000 0.00172 0.00171 2.07695 A12 2.10855 -0.00005 0.00000 -0.00230 -0.00232 2.10623 A13 1.73891 -0.00006 0.00000 -0.00258 -0.00256 1.73635 A14 1.64156 0.00003 0.00000 0.00219 0.00215 1.64372 A15 2.02263 0.00001 0.00000 0.00088 0.00091 2.02354 A16 2.06868 0.00000 0.00000 0.00028 0.00026 2.06894 A17 2.09011 0.00000 0.00000 0.00011 0.00012 2.09023 A18 2.09597 0.00002 0.00000 0.00063 0.00064 2.09661 A19 1.54357 0.00008 0.00000 0.00244 0.00247 1.54604 A20 1.86653 -0.00012 0.00000 0.00168 0.00163 1.86815 A21 1.77512 0.00024 0.00000 0.00948 0.00951 1.78462 A22 2.22316 0.00002 0.00000 -0.00200 -0.00203 2.22113 A23 2.03560 -0.00013 0.00000 -0.00291 -0.00295 2.03264 A24 1.90342 0.00002 0.00000 -0.00185 -0.00187 1.90155 A25 1.87041 -0.00002 0.00000 -0.00175 -0.00181 1.86860 A26 1.54509 -0.00001 0.00000 0.00066 0.00069 1.54578 A27 1.78724 0.00003 0.00000 -0.00178 -0.00174 1.78550 A28 2.22035 -0.00001 0.00000 0.00044 0.00043 2.22077 A29 1.89885 0.00014 0.00000 0.00261 0.00262 1.90147 A30 2.03431 -0.00013 0.00000 -0.00176 -0.00176 2.03255 A31 1.92115 0.00003 0.00000 0.00146 0.00149 1.92264 A32 1.88790 -0.00002 0.00000 -0.00181 -0.00178 1.88612 A33 1.96821 0.00012 0.00000 0.00113 0.00104 1.96924 A34 1.83747 0.00004 0.00000 0.00083 0.00082 1.83829 A35 1.93677 -0.00006 0.00000 -0.00019 -0.00017 1.93660 A36 1.90703 -0.00012 0.00000 -0.00153 -0.00150 1.90553 A37 1.96933 0.00000 0.00000 0.00001 -0.00008 1.96924 A38 1.92356 0.00005 0.00000 -0.00064 -0.00060 1.92295 A39 1.88471 0.00003 0.00000 0.00106 0.00109 1.88580 A40 1.93657 -0.00002 0.00000 0.00002 0.00005 1.93661 A41 1.90606 -0.00009 0.00000 -0.00068 -0.00065 1.90541 A42 1.83814 0.00003 0.00000 0.00027 0.00025 1.83840 A43 1.84387 0.00017 0.00000 0.00351 0.00350 1.84737 A44 1.84915 -0.00073 0.00000 -0.00207 -0.00211 1.84704 A45 1.87094 0.00043 0.00000 0.00165 0.00164 1.87258 A46 1.92090 -0.00064 0.00000 -0.00326 -0.00325 1.91766 A47 1.90882 0.00013 0.00000 0.00372 0.00372 1.91254 A48 1.91783 0.00025 0.00000 0.00017 0.00018 1.91801 A49 1.91490 -0.00027 0.00000 -0.00289 -0.00289 1.91201 A50 1.92952 0.00011 0.00000 0.00062 0.00062 1.93015 D1 -1.15549 -0.00009 0.00000 0.00295 0.00297 -1.15251 D2 -2.98640 -0.00005 0.00000 -0.00083 -0.00083 -2.98723 D3 0.57974 -0.00002 0.00000 0.00110 0.00109 0.58083 D4 1.74138 -0.00010 0.00000 -0.00157 -0.00155 1.73984 D5 -0.08953 -0.00005 0.00000 -0.00535 -0.00535 -0.09489 D6 -2.80658 -0.00002 0.00000 -0.00342 -0.00343 -2.81001 D7 0.01170 -0.00005 0.00000 -0.01059 -0.01059 0.00111 D8 2.89973 0.00003 0.00000 -0.00602 -0.00602 2.89371 D9 -2.88617 -0.00005 0.00000 -0.00602 -0.00602 -2.89219 D10 0.00185 0.00003 0.00000 -0.00144 -0.00144 0.00041 D11 -3.05364 0.00005 0.00000 0.01244 0.01243 -3.04121 D12 0.98163 0.00003 0.00000 0.01332 0.01333 0.99497 D13 -1.01351 -0.00005 0.00000 0.01070 0.01070 -1.00281 D14 -0.93919 0.00005 0.00000 0.01220 0.01220 -0.92699 D15 3.09608 0.00003 0.00000 0.01308 0.01310 3.10918 D16 1.10094 -0.00005 0.00000 0.01046 0.01047 1.11141 D17 1.10772 0.00009 0.00000 0.01100 0.01102 1.11874 D18 -1.14020 0.00007 0.00000 0.01188 0.01192 -1.12827 D19 -3.13533 -0.00001 0.00000 0.00926 0.00929 -3.12605 D20 -0.56993 0.00006 0.00000 0.01747 0.01747 -0.55246 D21 -2.74549 0.00005 0.00000 0.01792 0.01794 -2.72755 D22 1.53842 -0.00003 0.00000 0.01735 0.01735 1.55577 D23 1.19541 0.00004 0.00000 0.01596 0.01594 1.21135 D24 -0.98015 0.00004 0.00000 0.01641 0.01641 -0.96374 D25 -2.97943 -0.00005 0.00000 0.01584 0.01582 -2.96361 D26 2.98400 0.00008 0.00000 0.01925 0.01925 3.00324 D27 0.80844 0.00008 0.00000 0.01971 0.01971 0.82815 D28 -1.19084 -0.00001 0.00000 0.01914 0.01913 -1.17172 D29 1.14811 0.00013 0.00000 0.00408 0.00405 1.15216 D30 -1.73904 0.00005 0.00000 -0.00044 -0.00046 -1.73950 D31 2.98597 0.00006 0.00000 0.00125 0.00125 2.98722 D32 0.09882 -0.00002 0.00000 -0.00326 -0.00326 0.09556 D33 -0.58328 0.00012 0.00000 0.00228 0.00230 -0.58098 D34 2.81275 0.00004 0.00000 -0.00223 -0.00221 2.81054 D35 -1.01112 -0.00002 0.00000 0.01316 0.01314 -0.99798 D36 3.02576 0.00000 0.00000 0.01282 0.01282 3.03858 D37 0.98565 0.00013 0.00000 0.01462 0.01461 1.00026 D38 -3.12429 -0.00007 0.00000 0.01214 0.01212 -3.11218 D39 0.91259 -0.00005 0.00000 0.01180 0.01179 0.92438 D40 -1.12752 0.00009 0.00000 0.01360 0.01359 -1.11393 D41 1.11460 -0.00007 0.00000 0.01116 0.01112 1.12573 D42 -1.13170 -0.00005 0.00000 0.01082 0.01080 -1.12090 D43 3.11138 0.00009 0.00000 0.01262 0.01259 3.12397 D44 2.70521 -0.00003 0.00000 0.01804 0.01803 2.72324 D45 -1.57900 0.00003 0.00000 0.01881 0.01881 -1.56019 D46 0.53204 -0.00006 0.00000 0.01636 0.01636 0.54840 D47 0.94167 0.00000 0.00000 0.01765 0.01766 0.95933 D48 2.94065 0.00006 0.00000 0.01842 0.01843 2.95909 D49 -1.23149 -0.00003 0.00000 0.01597 0.01598 -1.21551 D50 -0.85181 0.00005 0.00000 0.01927 0.01927 -0.83255 D51 1.14717 0.00010 0.00000 0.02004 0.02005 1.16721 D52 -3.02498 0.00002 0.00000 0.01758 0.01759 -3.00738 D53 0.01696 -0.00005 0.00000 -0.01528 -0.01528 0.00168 D54 1.78997 -0.00010 0.00000 -0.01566 -0.01568 1.77429 D55 -1.90349 -0.00013 0.00000 -0.01359 -0.01361 -1.91710 D56 -1.75206 -0.00006 0.00000 -0.01904 -0.01902 -1.77108 D57 0.02095 -0.00010 0.00000 -0.01942 -0.01942 0.00153 D58 2.61067 -0.00014 0.00000 -0.01735 -0.01734 2.59333 D59 1.92369 0.00017 0.00000 -0.00443 -0.00443 1.91926 D60 -2.58648 0.00013 0.00000 -0.00481 -0.00483 -2.59131 D61 0.00324 0.00009 0.00000 -0.00274 -0.00276 0.00049 D62 2.15819 -0.00006 0.00000 0.00202 0.00198 2.16016 D63 -2.48134 0.00012 0.00000 0.00901 0.00899 -2.47235 D64 0.19059 -0.00004 0.00000 -0.00356 -0.00355 0.18704 D65 -2.17265 0.00009 0.00000 0.01089 0.01092 -2.16173 D66 -0.19680 0.00013 0.00000 0.00910 0.00908 -0.18772 D67 2.45916 0.00013 0.00000 0.01151 0.01149 2.47065 D68 0.02693 0.00001 0.00000 -0.02407 -0.02407 0.00285 D69 2.19536 0.00005 0.00000 -0.02489 -0.02490 2.17046 D70 -2.06920 0.00003 0.00000 -0.02495 -0.02495 -2.09415 D71 -2.13766 -0.00008 0.00000 -0.02669 -0.02668 -2.16434 D72 0.03078 -0.00003 0.00000 -0.02751 -0.02751 0.00327 D73 2.04941 -0.00006 0.00000 -0.02757 -0.02756 2.02185 D74 2.12702 -0.00002 0.00000 -0.02668 -0.02669 2.10034 D75 -1.98773 0.00002 0.00000 -0.02750 -0.02751 -2.01524 D76 0.03090 0.00000 0.00000 -0.02756 -0.02756 0.00334 D77 -0.31050 0.00002 0.00000 0.00884 0.00884 -0.30166 D78 1.77472 0.00022 0.00000 0.00820 0.00820 1.78293 D79 -2.38550 0.00003 0.00000 0.00930 0.00930 -2.37620 D80 0.31321 -0.00008 0.00000 -0.01132 -0.01130 0.30191 D81 -1.77398 0.00030 0.00000 -0.00848 -0.00847 -1.78245 D82 2.38429 0.00017 0.00000 -0.00749 -0.00749 2.37680 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.050348 0.001800 NO RMS Displacement 0.011532 0.001200 NO Predicted change in Energy=-2.866068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784529 0.706803 1.528863 2 6 0 -1.107372 1.366991 0.357528 3 6 0 -1.108373 -1.365899 0.359076 4 6 0 -0.785710 -0.704624 1.529879 5 6 0 0.716545 0.689892 -0.872596 6 1 0 0.387891 1.343045 -1.669322 7 6 0 0.716396 -0.693583 -0.869803 8 1 0 0.388722 -1.349587 -1.664623 9 1 0 -0.971828 -2.444997 0.307392 10 1 0 -0.969118 2.445771 0.304080 11 6 0 -2.115247 -0.778378 -0.608028 12 1 0 -1.942286 -1.170645 -1.619246 13 1 0 -3.112765 -1.140095 -0.322899 14 6 0 -2.116229 0.779172 -0.607255 15 1 0 -1.947080 1.172660 -1.618605 16 1 0 -3.113302 1.139234 -0.318421 17 8 0 1.780920 1.143671 -0.097260 18 8 0 1.780396 -1.144389 -0.092050 19 6 0 2.579099 0.000371 0.172828 20 1 0 3.467366 -0.001019 -0.483635 21 1 0 2.878259 0.002436 1.224668 22 1 0 -0.319418 -1.244034 2.350453 23 1 0 -0.316989 1.246590 2.348484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382787 0.000000 3 C 2.401951 2.732890 0.000000 4 C 1.411428 2.401971 1.382815 0.000000 5 C 2.832051 2.301813 3.012245 3.158059 0.000000 6 H 3.465221 2.518830 3.700213 3.975573 1.081386 7 C 3.157127 3.013044 2.300420 2.831063 1.383478 8 H 3.975375 3.702322 2.517323 3.464118 2.212295 9 H 3.385398 3.814726 1.088930 2.134950 3.751067 10 H 2.134988 1.088916 3.814610 3.385442 2.703542 11 C 2.922819 2.559436 1.514683 2.518681 3.200759 12 H 3.843930 3.323298 2.155758 3.387009 3.329935 13 H 3.501534 3.281777 2.129240 3.006261 4.279561 14 C 2.518265 1.514638 2.559472 2.922204 2.846575 15 H 3.387492 2.155916 3.325497 3.845248 2.807934 16 H 3.003771 2.128975 3.279395 3.497672 3.895735 17 O 3.068657 2.932393 3.854114 3.556876 1.392823 18 O 3.554309 3.853356 2.932162 3.067401 2.259561 19 C 3.694843 3.935966 3.936856 3.696018 2.244428 20 H 4.757075 4.848425 4.848757 4.757936 2.862806 21 H 3.742282 4.301068 4.302886 3.744029 3.089356 22 H 2.167281 3.377880 2.145434 1.087076 3.898889 23 H 1.087080 2.145486 3.377741 2.167269 3.428333 6 7 8 9 10 6 H 0.000000 7 C 2.212465 0.000000 8 H 2.692636 1.081411 0.000000 9 H 4.483915 2.702469 2.634362 0.000000 10 H 2.636626 3.751600 4.486008 4.890771 0.000000 11 C 3.448547 2.844981 2.777145 2.218788 3.541284 12 H 3.427954 2.803184 2.338307 2.505533 4.210072 13 H 4.498159 3.893707 3.755599 2.585275 4.224543 14 C 2.777869 3.203389 3.453176 3.541398 2.218997 15 H 2.341728 3.337314 3.437996 4.212840 2.504784 16 H 3.758300 4.281334 4.502295 4.221880 2.586904 17 O 2.109896 2.259544 3.257480 4.540914 3.069079 18 O 3.257942 1.392919 2.109941 3.070159 4.539383 19 C 3.161912 2.244619 3.161703 4.313585 4.311270 20 H 3.563079 2.862972 3.562501 5.128859 5.127345 21 H 4.046523 3.089483 4.046451 4.653439 4.649696 22 H 4.832376 3.427237 4.078411 2.458058 4.269007 23 H 4.080310 3.897375 4.831480 4.268805 2.458230 11 12 13 14 15 11 C 0.000000 12 H 1.098340 0.000000 13 H 1.098718 1.746846 0.000000 14 C 1.557550 2.203672 2.181176 0.000000 15 H 2.203655 2.343309 2.895948 1.098305 0.000000 16 H 2.181106 2.898096 2.279333 1.098737 1.746903 17 O 4.374388 4.640556 5.405058 3.947242 4.026576 18 O 3.946674 4.023852 4.898606 4.375981 4.646845 19 C 4.822143 5.002573 5.826125 4.822983 5.006974 20 H 5.637847 5.649953 6.679929 5.639194 5.655254 21 H 5.376201 5.718533 6.292274 5.376259 5.721671 22 H 3.492055 4.289242 3.867868 4.008732 4.923730 23 H 4.009388 4.922144 4.544108 3.491724 4.289576 16 17 18 19 20 16 H 0.000000 17 O 4.899218 0.000000 18 O 5.405040 2.288066 0.000000 19 C 5.825956 1.420272 1.420761 0.000000 20 H 6.680768 2.074536 2.075210 1.104520 0.000000 21 H 6.290646 2.062538 2.062585 1.093558 1.807031 22 H 4.539675 4.012961 3.222572 3.833014 4.890488 23 H 3.865653 3.223892 4.008992 3.830649 4.888637 21 22 23 21 H 0.000000 22 H 3.611954 0.000000 23 H 3.608392 2.490627 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813572 -0.704548 1.467272 2 6 0 1.102805 -1.366341 0.288088 3 6 0 1.103193 1.366548 0.285727 4 6 0 0.814443 0.706880 1.466251 5 6 0 -0.755847 -0.691361 -0.890112 6 1 0 -0.450050 -1.345584 -1.695020 7 6 0 -0.755950 0.692116 -0.889289 8 1 0 -0.451394 1.347051 -1.694121 9 1 0 0.964960 2.445544 0.236453 10 1 0 0.963333 -2.445224 0.240164 11 6 0 2.082021 0.777850 -0.709057 12 1 0 1.879999 1.168640 -1.715447 13 1 0 3.087229 1.140172 -0.453204 14 6 0 2.083400 -0.779697 -0.706101 15 1 0 1.885373 -1.174660 -1.711617 16 1 0 3.088442 -1.139148 -0.445508 17 8 0 -1.797409 -1.144247 -0.083887 18 8 0 -1.797287 1.143818 -0.081943 19 6 0 -2.587778 -0.000723 0.207387 20 1 0 -3.494530 -0.000446 -0.423299 21 1 0 -2.856609 -0.001348 1.267386 22 1 0 0.371777 1.247366 2.299110 23 1 0 0.369892 -1.243260 2.300748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534386 0.9989358 0.9273228 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1303184013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002902 -0.000153 -0.000393 Ang= -0.34 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=164758057. 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) = -500.490586306 A.U. after 11 cycles NFock= 11 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 -0.000004010 0.000025625 -0.000026276 2 6 0.000027111 -0.000046136 0.000011816 3 6 -0.000015933 0.000026404 0.000003814 4 6 0.000003605 -0.000013059 -0.000011017 5 6 -0.000012828 -0.000087314 0.000011882 6 1 0.000008173 -0.000003756 -0.000007660 7 6 0.000031300 0.000038095 -0.000013044 8 1 -0.000012103 0.000003666 -0.000002143 9 1 0.000004713 0.000000727 0.000002565 10 1 -0.000008289 0.000000592 0.000001883 11 6 0.000009205 -0.000050854 0.000004530 12 1 -0.000008140 -0.000014772 0.000006062 13 1 0.000007244 -0.000014153 -0.000005999 14 6 -0.000000233 0.000045264 0.000017850 15 1 0.000005442 0.000008281 0.000004931 16 1 0.000008142 0.000021419 -0.000014627 17 8 -0.000075312 0.000130575 0.000038898 18 8 0.000037169 0.000117014 -0.000004363 19 6 -0.000012151 -0.000164791 -0.000040269 20 1 0.000017510 -0.000040224 0.000013693 21 1 -0.000004600 0.000015154 0.000006043 22 1 -0.000002887 0.000000429 0.000000071 23 1 -0.000003128 0.000001814 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164791 RMS 0.000036866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116033 RMS 0.000017609 Search for a saddle point. Step number 18 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 5 6 7 8 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00042 0.00230 0.00422 0.00569 Eigenvalues --- 0.01343 0.01465 0.01500 0.01626 0.02314 Eigenvalues --- 0.02430 0.02545 0.02858 0.03166 0.03552 Eigenvalues --- 0.03650 0.04084 0.04361 0.04701 0.05150 Eigenvalues --- 0.05203 0.05468 0.06804 0.07232 0.07472 Eigenvalues --- 0.07513 0.07957 0.08547 0.09101 0.09617 Eigenvalues --- 0.10085 0.10389 0.10671 0.11187 0.11813 Eigenvalues --- 0.11870 0.12670 0.14571 0.18641 0.18969 Eigenvalues --- 0.23913 0.25491 0.25828 0.25893 0.28666 Eigenvalues --- 0.29423 0.29892 0.30416 0.31518 0.31914 Eigenvalues --- 0.31943 0.32783 0.34003 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37718 0.38794 0.39196 Eigenvalues --- 0.41546 0.41592 0.43864 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56954 0.56078 0.17410 -0.16705 -0.15364 D67 R13 D3 D56 D33 1 0.14768 -0.12184 -0.11835 0.11586 0.11446 RFO step: Lambda0=1.802792325D-10 Lambda=-7.43602990D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266479 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 -0.00003 0.00000 -0.00008 -0.00008 2.61301 R2 2.66721 0.00001 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34980 -0.00002 0.00000 -0.00051 -0.00051 4.34929 R5 2.05775 0.00000 0.00000 0.00003 0.00003 2.05778 R6 2.86225 -0.00002 0.00000 0.00000 0.00000 2.86225 R7 2.61314 -0.00001 0.00000 -0.00009 -0.00009 2.61305 R8 4.34716 0.00000 0.00000 0.00014 0.00014 4.34731 R9 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 R10 2.86234 -0.00002 0.00000 -0.00010 -0.00010 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04352 0.00000 0.00000 0.00002 0.00002 2.04355 R13 2.61439 -0.00005 0.00000 -0.00021 -0.00021 2.61418 R14 2.63205 0.00002 0.00000 0.00015 0.00015 2.63221 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63224 -0.00003 0.00000 -0.00008 -0.00008 2.63216 R17 2.07556 0.00000 0.00000 -0.00007 -0.00007 2.07549 R18 2.07628 0.00000 0.00000 0.00002 0.00002 2.07629 R19 2.94334 0.00005 0.00000 0.00019 0.00019 2.94353 R20 2.07550 0.00000 0.00000 0.00007 0.00007 2.07556 R21 2.07631 0.00000 0.00000 -0.00004 -0.00004 2.07627 R22 2.68393 0.00010 0.00000 0.00078 0.00079 2.68471 R23 2.68485 -0.00012 0.00000 -0.00082 -0.00082 2.68403 R24 2.08724 0.00001 0.00000 0.00004 0.00004 2.08727 R25 2.06652 0.00000 0.00000 0.00002 0.00002 2.06654 A1 2.06900 0.00000 0.00000 0.00001 0.00001 2.06901 A2 2.09673 0.00000 0.00000 -0.00012 -0.00012 2.09660 A3 2.09020 0.00000 0.00000 0.00005 0.00005 2.09025 A4 1.69840 0.00000 0.00000 -0.00024 -0.00024 1.69815 A5 2.07707 0.00000 0.00000 -0.00016 -0.00016 2.07691 A6 2.10574 0.00001 0.00000 0.00069 0.00068 2.10642 A7 1.73613 0.00000 0.00000 0.00057 0.00057 1.73670 A8 1.64408 0.00000 0.00000 -0.00071 -0.00071 1.64336 A9 2.02393 -0.00001 0.00000 -0.00035 -0.00035 2.02358 A10 1.69859 -0.00001 0.00000 0.00019 0.00020 1.69878 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10623 0.00001 0.00000 -0.00053 -0.00054 2.10569 A13 1.73635 0.00000 0.00000 -0.00052 -0.00052 1.73583 A14 1.64372 0.00000 0.00000 0.00088 0.00087 1.64459 A15 2.02354 -0.00001 0.00000 0.00031 0.00031 2.02385 A16 2.06894 0.00000 0.00000 -0.00008 -0.00008 2.06886 A17 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A18 2.09661 0.00000 0.00000 0.00018 0.00018 2.09679 A19 1.54604 0.00001 0.00000 -0.00046 -0.00046 1.54558 A20 1.86815 0.00001 0.00000 0.00000 0.00000 1.86815 A21 1.78462 -0.00003 0.00000 0.00066 0.00066 1.78528 A22 2.22113 -0.00001 0.00000 -0.00011 -0.00011 2.22101 A23 2.03264 0.00000 0.00000 0.00004 0.00004 2.03268 A24 1.90155 0.00002 0.00000 0.00001 0.00001 1.90156 A25 1.86860 0.00000 0.00000 0.00003 0.00002 1.86862 A26 1.54578 0.00000 0.00000 0.00057 0.00057 1.54635 A27 1.78550 -0.00001 0.00000 -0.00115 -0.00115 1.78435 A28 2.22077 0.00000 0.00000 0.00008 0.00008 2.22085 A29 1.90147 0.00000 0.00000 0.00004 0.00004 1.90151 A30 2.03255 0.00000 0.00000 0.00011 0.00011 2.03266 A31 1.92264 0.00000 0.00000 0.00027 0.00027 1.92291 A32 1.88612 0.00000 0.00000 -0.00036 -0.00036 1.88576 A33 1.96924 -0.00002 0.00000 -0.00005 -0.00006 1.96918 A34 1.83829 -0.00001 0.00000 0.00005 0.00005 1.83834 A35 1.93660 0.00001 0.00000 0.00005 0.00005 1.93665 A36 1.90553 0.00001 0.00000 0.00004 0.00004 1.90557 A37 1.96924 -0.00001 0.00000 -0.00008 -0.00008 1.96916 A38 1.92295 0.00000 0.00000 -0.00037 -0.00037 1.92258 A39 1.88580 -0.00001 0.00000 0.00038 0.00038 1.88618 A40 1.93661 0.00001 0.00000 0.00007 0.00008 1.93669 A41 1.90541 0.00002 0.00000 0.00024 0.00024 1.90566 A42 1.83840 -0.00001 0.00000 -0.00024 -0.00024 1.83816 A43 1.84737 -0.00005 0.00000 -0.00041 -0.00041 1.84696 A44 1.84704 0.00004 0.00000 0.00022 0.00022 1.84726 A45 1.87258 0.00000 0.00000 -0.00002 -0.00002 1.87256 A46 1.91766 0.00005 0.00000 0.00048 0.00048 1.91814 A47 1.91254 -0.00002 0.00000 -0.00056 -0.00056 1.91199 A48 1.91801 -0.00002 0.00000 -0.00011 -0.00011 1.91790 A49 1.91201 0.00001 0.00000 0.00035 0.00035 1.91236 A50 1.93015 -0.00001 0.00000 -0.00014 -0.00014 1.93001 D1 -1.15251 0.00000 0.00000 0.00060 0.00060 -1.15191 D2 -2.98723 0.00000 0.00000 0.00012 0.00012 -2.98711 D3 0.58083 0.00000 0.00000 -0.00024 -0.00024 0.58058 D4 1.73984 0.00000 0.00000 0.00035 0.00035 1.74019 D5 -0.09489 0.00000 0.00000 -0.00013 -0.00013 -0.09501 D6 -2.81001 0.00000 0.00000 -0.00049 -0.00049 -2.81050 D7 0.00111 0.00000 0.00000 -0.00178 -0.00178 -0.00067 D8 2.89371 0.00000 0.00000 -0.00120 -0.00120 2.89251 D9 -2.89219 0.00000 0.00000 -0.00151 -0.00151 -2.89370 D10 0.00041 0.00000 0.00000 -0.00093 -0.00093 -0.00052 D11 -3.04121 0.00000 0.00000 0.00255 0.00255 -3.03866 D12 0.99497 0.00001 0.00000 0.00284 0.00284 0.99781 D13 -1.00281 0.00000 0.00000 0.00254 0.00254 -1.00026 D14 -0.92699 0.00000 0.00000 0.00246 0.00246 -0.92453 D15 3.10918 0.00000 0.00000 0.00275 0.00275 3.11193 D16 1.11141 0.00000 0.00000 0.00245 0.00245 1.11386 D17 1.11874 -0.00001 0.00000 0.00203 0.00203 1.12077 D18 -1.12827 -0.00001 0.00000 0.00232 0.00232 -1.12595 D19 -3.12605 -0.00001 0.00000 0.00202 0.00202 -3.12403 D20 -0.55246 0.00000 0.00000 0.00455 0.00455 -0.54791 D21 -2.72755 0.00000 0.00000 0.00480 0.00480 -2.72275 D22 1.55577 0.00001 0.00000 0.00507 0.00507 1.56083 D23 1.21135 0.00000 0.00000 0.00396 0.00396 1.21531 D24 -0.96374 0.00000 0.00000 0.00420 0.00420 -0.95954 D25 -2.96361 0.00001 0.00000 0.00447 0.00447 -2.95914 D26 3.00324 0.00000 0.00000 0.00416 0.00416 3.00741 D27 0.82815 0.00000 0.00000 0.00441 0.00441 0.83256 D28 -1.17172 0.00001 0.00000 0.00468 0.00468 -1.16704 D29 1.15216 0.00000 0.00000 0.00063 0.00063 1.15279 D30 -1.73950 0.00000 0.00000 0.00007 0.00007 -1.73943 D31 2.98722 0.00000 0.00000 0.00013 0.00013 2.98735 D32 0.09556 0.00000 0.00000 -0.00042 -0.00042 0.09514 D33 -0.58098 0.00000 0.00000 -0.00040 -0.00040 -0.58138 D34 2.81054 0.00000 0.00000 -0.00096 -0.00096 2.80958 D35 -0.99798 0.00000 0.00000 0.00276 0.00276 -0.99522 D36 3.03858 0.00000 0.00000 0.00246 0.00246 3.04103 D37 1.00026 0.00000 0.00000 0.00231 0.00231 1.00257 D38 -3.11218 0.00001 0.00000 0.00284 0.00284 -3.10934 D39 0.92438 0.00000 0.00000 0.00254 0.00254 0.92692 D40 -1.11393 0.00000 0.00000 0.00239 0.00239 -1.11155 D41 1.12573 0.00001 0.00000 0.00241 0.00241 1.12814 D42 -1.12090 0.00001 0.00000 0.00211 0.00211 -1.11879 D43 3.12397 0.00001 0.00000 0.00196 0.00196 3.12593 D44 2.72324 0.00000 0.00000 0.00492 0.00492 2.72816 D45 -1.56019 -0.00001 0.00000 0.00492 0.00492 -1.55527 D46 0.54840 0.00000 0.00000 0.00469 0.00469 0.55309 D47 0.95933 0.00001 0.00000 0.00425 0.00425 0.96358 D48 2.95909 0.00000 0.00000 0.00425 0.00425 2.96334 D49 -1.21551 0.00001 0.00000 0.00402 0.00402 -1.21149 D50 -0.83255 0.00001 0.00000 0.00434 0.00434 -0.82821 D51 1.16721 -0.00001 0.00000 0.00433 0.00433 1.17155 D52 -3.00738 0.00000 0.00000 0.00410 0.00411 -3.00328 D53 0.00168 0.00000 0.00000 -0.00319 -0.00319 -0.00151 D54 1.77429 0.00000 0.00000 -0.00237 -0.00237 1.77192 D55 -1.91710 0.00002 0.00000 -0.00189 -0.00189 -1.91900 D56 -1.77108 -0.00001 0.00000 -0.00252 -0.00252 -1.77360 D57 0.00153 -0.00001 0.00000 -0.00170 -0.00170 -0.00017 D58 2.59333 0.00000 0.00000 -0.00123 -0.00123 2.59210 D59 1.91926 -0.00002 0.00000 -0.00243 -0.00243 1.91684 D60 -2.59131 -0.00002 0.00000 -0.00161 -0.00161 -2.59292 D61 0.00049 0.00000 0.00000 -0.00113 -0.00113 -0.00065 D62 2.16016 0.00000 0.00000 0.00139 0.00139 2.16156 D63 -2.47235 -0.00001 0.00000 0.00122 0.00122 -2.47113 D64 0.18704 0.00000 0.00000 0.00108 0.00108 0.18812 D65 -2.16173 0.00000 0.00000 0.00105 0.00106 -2.16068 D66 -0.18772 -0.00001 0.00000 0.00056 0.00056 -0.18716 D67 2.47065 0.00000 0.00000 0.00097 0.00097 2.47162 D68 0.00285 0.00000 0.00000 -0.00627 -0.00627 -0.00341 D69 2.17046 -0.00001 0.00000 -0.00676 -0.00676 2.16370 D70 -2.09415 0.00000 0.00000 -0.00686 -0.00686 -2.10100 D71 -2.16434 0.00000 0.00000 -0.00662 -0.00662 -2.17095 D72 0.00327 0.00000 0.00000 -0.00711 -0.00711 -0.00384 D73 2.02185 0.00000 0.00000 -0.00721 -0.00721 2.01464 D74 2.10034 0.00000 0.00000 -0.00673 -0.00673 2.09361 D75 -2.01524 -0.00001 0.00000 -0.00722 -0.00722 -2.02246 D76 0.00334 0.00000 0.00000 -0.00732 -0.00732 -0.00398 D77 -0.30166 0.00000 0.00000 -0.00072 -0.00072 -0.30238 D78 1.78293 -0.00001 0.00000 -0.00059 -0.00059 1.78233 D79 -2.37620 0.00000 0.00000 -0.00082 -0.00082 -2.37702 D80 0.30191 0.00001 0.00000 0.00012 0.00012 0.30203 D81 -1.78245 -0.00003 0.00000 -0.00039 -0.00039 -1.78283 D82 2.37680 -0.00001 0.00000 -0.00037 -0.00037 2.37643 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012076 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-3.716989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785515 0.707064 1.528875 2 6 0 -1.108461 1.366910 0.357428 3 6 0 -1.107108 -1.365858 0.359050 4 6 0 -0.784395 -0.704366 1.529660 5 6 0 0.716844 0.691683 -0.871162 6 1 0 0.389184 1.346625 -1.666846 7 6 0 0.716034 -0.691681 -0.871364 8 1 0 0.387430 -1.345870 -1.667286 9 1 0 -0.968995 -2.444732 0.307023 10 1 0 -0.971749 2.445923 0.304407 11 6 0 -2.116308 -0.779364 -0.606169 12 1 0 -1.947507 -1.174279 -1.617021 13 1 0 -3.113242 -1.139118 -0.316508 14 6 0 -2.115208 0.778282 -0.609061 15 1 0 -1.941967 1.169250 -1.620734 16 1 0 -3.112735 1.140595 -0.324726 17 8 0 1.780869 1.143320 -0.093950 18 8 0 1.780030 -1.144715 -0.094973 19 6 0 2.578949 -0.001334 0.172862 20 1 0 3.467327 -0.001576 -0.483483 21 1 0 2.878106 -0.001732 1.224715 22 1 0 -0.316916 -1.243168 2.349958 23 1 0 -0.319318 1.247527 2.348813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382743 0.000000 3 C 2.401858 2.732769 0.000000 4 C 1.411431 2.401944 1.382767 0.000000 5 C 2.831519 2.301544 3.012258 3.156996 0.000000 6 H 3.464330 2.518142 3.701447 3.975111 1.081399 7 C 3.157892 3.012725 2.300496 2.831319 1.383364 8 H 3.975649 3.700855 2.517952 3.464848 2.212227 9 H 3.385323 3.814526 1.088922 2.134899 3.750636 10 H 2.134861 1.088931 3.814575 3.385361 2.703825 11 C 2.922138 2.559446 1.514631 2.518211 3.203272 12 H 3.845301 3.325670 2.155882 3.387514 3.337197 13 H 3.497448 3.279254 2.128934 3.003477 4.281242 14 C 2.518715 1.514636 2.559461 2.922916 2.845473 15 H 3.386891 2.155673 3.323147 3.843878 2.803428 16 H 3.006616 2.129241 3.282133 3.501970 3.894329 17 O 3.067605 2.932910 3.852479 3.553960 1.392904 18 O 3.556401 3.854388 2.930974 3.067510 2.259466 19 C 3.695973 3.937404 3.934922 3.694217 2.244480 20 H 4.757985 4.849508 4.847328 4.756449 2.862876 21 H 3.743931 4.303265 4.300250 3.741738 3.089430 22 H 2.167296 3.377755 2.145500 1.087076 3.897169 23 H 1.087078 2.145371 3.377803 2.167301 3.427949 6 7 8 9 10 6 H 0.000000 7 C 2.212310 0.000000 8 H 2.692495 1.081405 0.000000 9 H 4.484996 2.702056 2.635390 0.000000 10 H 2.635608 3.751747 4.484711 4.890656 0.000000 11 C 3.452876 2.846082 2.777697 2.218941 3.541418 12 H 3.437668 2.807732 2.341773 2.504692 4.213057 13 H 4.502145 3.895051 3.757932 2.586739 4.221853 14 C 2.777391 3.200864 3.448921 3.541304 2.218772 15 H 2.338344 3.330104 3.428423 4.209963 2.505471 16 H 3.755952 4.279664 4.498459 4.224844 2.585249 17 O 2.110005 2.259529 3.257779 4.538353 3.071216 18 O 3.257608 1.392878 2.109969 3.067373 4.541417 19 C 3.161738 2.244423 3.161752 4.309999 4.314374 20 H 3.562718 2.862920 3.562904 5.125901 5.129952 21 H 4.046470 3.089357 4.046461 4.648719 4.653962 22 H 4.831182 3.427541 4.079816 2.458159 4.268779 23 H 4.078886 3.898977 4.832624 4.268930 2.457929 11 12 13 14 15 11 C 0.000000 12 H 1.098304 0.000000 13 H 1.098728 1.746856 0.000000 14 C 1.557649 2.203770 2.181303 0.000000 15 H 2.203822 2.343539 2.898526 1.098340 0.000000 16 H 2.181357 2.895933 2.279728 1.098717 1.746756 17 O 4.375736 4.646697 5.404755 3.946898 4.023835 18 O 3.946676 4.026417 4.898287 4.374366 4.640651 19 C 4.822620 5.006823 5.825382 4.822273 5.002593 20 H 5.638882 5.655136 6.680252 5.638142 5.650189 21 H 5.375967 5.721614 6.290092 5.376276 5.718469 22 H 3.491650 4.289580 3.865270 4.009478 4.922088 23 H 4.008663 4.923818 4.539386 3.492053 4.289105 16 17 18 19 20 16 H 0.000000 17 O 4.899043 0.000000 18 O 5.405051 2.288035 0.000000 19 C 5.826394 1.420688 1.420326 0.000000 20 H 6.680343 2.075250 2.074772 1.104538 0.000000 21 H 6.292524 2.062510 2.062464 1.093568 1.806965 22 H 4.544543 4.008579 3.222508 3.829873 4.887784 23 H 3.868130 3.223156 4.012751 3.833323 4.890893 21 22 23 21 H 0.000000 22 H 3.607700 0.000000 23 H 3.612168 2.490697 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814546 -0.707090 1.466155 2 6 0 1.104066 -1.366575 0.285801 3 6 0 1.101672 1.366192 0.288028 4 6 0 0.812888 0.704340 1.467265 5 6 0 -0.755954 -0.691844 -0.889857 6 1 0 -0.450960 -1.346497 -1.694737 7 6 0 -0.755701 0.691520 -0.889795 8 1 0 -0.450291 1.345998 -1.694668 9 1 0 0.961695 2.445020 0.240203 10 1 0 0.966319 -2.445633 0.236494 11 6 0 2.083041 0.780294 -0.705826 12 1 0 1.885195 1.175340 -1.711345 13 1 0 3.087720 1.140394 -0.444767 14 6 0 2.082479 -0.777351 -0.709009 15 1 0 1.880484 -1.168191 -1.715385 16 1 0 3.087886 -1.139317 -0.453440 17 8 0 -1.797098 -1.144063 -0.082578 18 8 0 -1.797199 1.143972 -0.083149 19 6 0 -2.587663 0.000216 0.207224 20 1 0 -3.494478 0.000228 -0.423403 21 1 0 -2.856566 0.000287 1.267215 22 1 0 0.368884 1.242792 2.300730 23 1 0 0.372243 -1.247902 2.298999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535197 0.9990408 0.9274101 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1478621853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000640 0.000031 -0.000101 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586397 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000005694 -0.000003301 0.000012156 2 6 -0.000013385 0.000007507 -0.000005907 3 6 0.000004592 -0.000007910 -0.000000222 4 6 -0.000002636 0.000001607 0.000016091 5 6 0.000032435 0.000063496 0.000006398 6 1 -0.000005163 -0.000000320 0.000001849 7 6 -0.000019816 -0.000003583 -0.000000052 8 1 0.000009774 0.000000972 -0.000005867 9 1 -0.000012124 -0.000001900 -0.000000122 10 1 0.000006997 -0.000000590 -0.000005416 11 6 -0.000003482 -0.000002903 0.000002323 12 1 0.000008790 0.000002471 -0.000000912 13 1 0.000001306 -0.000004774 -0.000007279 14 6 0.000014178 0.000007260 -0.000009658 15 1 -0.000005986 0.000001870 -0.000000427 16 1 -0.000000365 -0.000001075 0.000004551 17 8 0.000013010 -0.000092756 -0.000037497 18 8 -0.000019930 -0.000092263 0.000008515 19 6 0.000001775 0.000105245 0.000029739 20 1 -0.000009280 0.000031043 -0.000005366 21 1 -0.000002003 -0.000008354 0.000001646 22 1 0.000002014 -0.000000169 -0.000001675 23 1 0.000004992 -0.000001574 -0.000002866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105245 RMS 0.000023973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075773 RMS 0.000011630 Search for a saddle point. Step number 19 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 5 6 7 8 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03797 0.00055 0.00172 0.00401 0.00566 Eigenvalues --- 0.01343 0.01471 0.01499 0.01627 0.02330 Eigenvalues --- 0.02425 0.02545 0.02832 0.03162 0.03547 Eigenvalues --- 0.03646 0.04084 0.04360 0.04701 0.05122 Eigenvalues --- 0.05203 0.05467 0.06514 0.07231 0.07461 Eigenvalues --- 0.07512 0.07962 0.08546 0.09072 0.09608 Eigenvalues --- 0.10208 0.10420 0.10671 0.11239 0.11814 Eigenvalues --- 0.11870 0.12674 0.14571 0.18648 0.18946 Eigenvalues --- 0.24055 0.25478 0.25816 0.25893 0.28663 Eigenvalues --- 0.29451 0.29893 0.30416 0.31518 0.31904 Eigenvalues --- 0.31928 0.32786 0.34004 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37773 0.38794 0.39216 Eigenvalues --- 0.41546 0.41582 0.43862 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56815 0.55942 -0.17565 0.17226 0.14893 D63 R13 D54 D33 D3 1 -0.14492 -0.12151 -0.11734 0.11645 -0.11459 RFO step: Lambda0=1.120631365D-15 Lambda=-2.67063414D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138022 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 0.00002 0.00000 0.00004 0.00004 2.61305 R2 2.66722 0.00001 0.00000 0.00001 0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34929 0.00000 0.00000 -0.00053 -0.00053 4.34876 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R7 2.61305 0.00001 0.00000 0.00001 0.00001 2.61306 R8 4.34731 0.00001 0.00000 0.00070 0.00070 4.34801 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61418 0.00002 0.00000 0.00005 0.00005 2.61423 R14 2.63221 -0.00005 0.00000 -0.00009 -0.00009 2.63211 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63216 0.00003 0.00000 -0.00002 -0.00002 2.63213 R17 2.07549 0.00000 0.00000 0.00003 0.00003 2.07553 R18 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94353 0.00001 0.00000 0.00002 0.00002 2.94355 R20 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07553 R21 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68471 -0.00007 0.00000 -0.00028 -0.00028 2.68443 R23 2.68403 0.00008 0.00000 0.00033 0.00033 2.68436 R24 2.08727 0.00000 0.00000 -0.00002 -0.00002 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 2.06901 0.00000 0.00000 -0.00006 -0.00006 2.06895 A2 2.09660 0.00000 0.00000 0.00008 0.00008 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69815 0.00000 0.00000 0.00031 0.00031 1.69847 A5 2.07691 0.00000 0.00000 0.00005 0.00005 2.07696 A6 2.10642 0.00000 0.00000 -0.00035 -0.00035 2.10607 A7 1.73670 0.00000 0.00000 -0.00039 -0.00039 1.73632 A8 1.64336 0.00000 0.00000 0.00050 0.00050 1.64386 A9 2.02358 0.00000 0.00000 0.00012 0.00012 2.02369 A10 1.69878 0.00000 0.00000 -0.00021 -0.00021 1.69858 A11 2.07695 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10569 0.00000 0.00000 0.00036 0.00036 2.10605 A13 1.73583 0.00000 0.00000 0.00034 0.00034 1.73616 A14 1.64459 -0.00001 0.00000 -0.00060 -0.00060 1.64399 A15 2.02385 0.00000 0.00000 -0.00016 -0.00016 2.02368 A16 2.06886 0.00000 0.00000 0.00006 0.00006 2.06892 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A18 2.09679 0.00000 0.00000 -0.00010 -0.00010 2.09669 A19 1.54558 0.00000 0.00000 0.00039 0.00039 1.54597 A20 1.86815 0.00000 0.00000 0.00015 0.00015 1.86830 A21 1.78528 0.00000 0.00000 -0.00038 -0.00038 1.78490 A22 2.22101 0.00000 0.00000 -0.00009 -0.00009 2.22093 A23 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03263 A24 1.90156 -0.00001 0.00000 0.00002 0.00002 1.90158 A25 1.86862 0.00000 0.00000 -0.00016 -0.00017 1.86846 A26 1.54635 0.00001 0.00000 -0.00038 -0.00038 1.54597 A27 1.78435 0.00000 0.00000 0.00055 0.00055 1.78491 A28 2.22085 -0.00001 0.00000 0.00004 0.00003 2.22088 A29 1.90151 0.00000 0.00000 0.00002 0.00002 1.90154 A30 2.03266 0.00000 0.00000 -0.00003 -0.00003 2.03263 A31 1.92291 0.00000 0.00000 -0.00017 -0.00017 1.92274 A32 1.88576 0.00000 0.00000 0.00021 0.00021 1.88596 A33 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96918 A34 1.83834 0.00000 0.00000 -0.00009 -0.00009 1.83825 A35 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A36 1.90557 0.00000 0.00000 0.00005 0.00005 1.90562 A37 1.96916 0.00000 0.00000 0.00002 0.00001 1.96917 A38 1.92258 0.00000 0.00000 0.00016 0.00016 1.92274 A39 1.88618 0.00000 0.00000 -0.00021 -0.00021 1.88597 A40 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A41 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90561 A42 1.83816 0.00000 0.00000 0.00008 0.00008 1.83824 A43 1.84696 0.00004 0.00000 0.00023 0.00022 1.84719 A44 1.84726 -0.00004 0.00000 -0.00004 -0.00004 1.84722 A45 1.87256 0.00000 0.00000 0.00005 0.00005 1.87261 A46 1.91814 -0.00004 0.00000 -0.00018 -0.00018 1.91796 A47 1.91199 0.00001 0.00000 0.00020 0.00020 1.91218 A48 1.91790 0.00002 0.00000 0.00006 0.00006 1.91796 A49 1.91236 -0.00001 0.00000 -0.00016 -0.00016 1.91220 A50 1.93001 0.00001 0.00000 0.00003 0.00003 1.93004 D1 -1.15191 0.00000 0.00000 -0.00037 -0.00037 -1.15228 D2 -2.98711 0.00000 0.00000 -0.00012 -0.00012 -2.98723 D3 0.58058 0.00000 0.00000 0.00034 0.00034 0.58093 D4 1.74019 0.00000 0.00000 -0.00035 -0.00035 1.73983 D5 -0.09501 0.00000 0.00000 -0.00010 -0.00010 -0.09512 D6 -2.81050 0.00000 0.00000 0.00036 0.00036 -2.81015 D7 -0.00067 0.00000 0.00000 0.00073 0.00073 0.00006 D8 2.89251 0.00000 0.00000 0.00052 0.00052 2.89302 D9 -2.89370 0.00000 0.00000 0.00071 0.00071 -2.89299 D10 -0.00052 0.00000 0.00000 0.00049 0.00049 -0.00003 D11 -3.03866 0.00000 0.00000 -0.00130 -0.00130 -3.03995 D12 0.99781 0.00000 0.00000 -0.00138 -0.00138 0.99643 D13 -1.00026 0.00000 0.00000 -0.00129 -0.00129 -1.00156 D14 -0.92453 0.00000 0.00000 -0.00126 -0.00126 -0.92579 D15 3.11193 0.00000 0.00000 -0.00134 -0.00134 3.11059 D16 1.11386 0.00000 0.00000 -0.00125 -0.00125 1.11261 D17 1.12077 0.00000 0.00000 -0.00109 -0.00109 1.11968 D18 -1.12595 0.00000 0.00000 -0.00117 -0.00117 -1.12712 D19 -3.12403 0.00000 0.00000 -0.00108 -0.00108 -3.12510 D20 -0.54791 0.00000 0.00000 -0.00255 -0.00255 -0.55046 D21 -2.72275 0.00000 0.00000 -0.00267 -0.00267 -2.72542 D22 1.56083 0.00000 0.00000 -0.00274 -0.00274 1.55809 D23 1.21531 0.00000 0.00000 -0.00194 -0.00194 1.21336 D24 -0.95954 0.00000 0.00000 -0.00206 -0.00206 -0.96160 D25 -2.95914 0.00000 0.00000 -0.00213 -0.00213 -2.96127 D26 3.00741 0.00000 0.00000 -0.00210 -0.00210 3.00531 D27 0.83256 0.00000 0.00000 -0.00221 -0.00221 0.83035 D28 -1.16704 0.00000 0.00000 -0.00228 -0.00228 -1.16932 D29 1.15279 0.00000 0.00000 -0.00041 -0.00041 1.15238 D30 -1.73943 0.00000 0.00000 -0.00021 -0.00021 -1.73964 D31 2.98735 0.00000 0.00000 -0.00014 -0.00014 2.98722 D32 0.09514 0.00001 0.00000 0.00006 0.00006 0.09520 D33 -0.58138 0.00000 0.00000 0.00035 0.00035 -0.58104 D34 2.80958 0.00000 0.00000 0.00055 0.00055 2.81013 D35 -0.99522 0.00000 0.00000 -0.00135 -0.00135 -0.99657 D36 3.04103 0.00000 0.00000 -0.00121 -0.00121 3.03982 D37 1.00257 0.00000 0.00000 -0.00114 -0.00114 1.00143 D38 -3.10934 -0.00001 0.00000 -0.00138 -0.00138 -3.11072 D39 0.92692 0.00000 0.00000 -0.00124 -0.00124 0.92568 D40 -1.11155 0.00000 0.00000 -0.00117 -0.00117 -1.11272 D41 1.12814 0.00000 0.00000 -0.00113 -0.00113 1.12700 D42 -1.11879 0.00000 0.00000 -0.00100 -0.00100 -1.11979 D43 3.12593 0.00000 0.00000 -0.00093 -0.00093 3.12500 D44 2.72816 0.00000 0.00000 -0.00267 -0.00267 2.72549 D45 -1.55527 0.00000 0.00000 -0.00276 -0.00276 -1.55803 D46 0.55309 0.00000 0.00000 -0.00256 -0.00256 0.55053 D47 0.96358 0.00000 0.00000 -0.00213 -0.00213 0.96146 D48 2.96334 0.00000 0.00000 -0.00221 -0.00221 2.96113 D49 -1.21149 0.00000 0.00000 -0.00201 -0.00201 -1.21349 D50 -0.82821 0.00000 0.00000 -0.00217 -0.00217 -0.83038 D51 1.17155 0.00000 0.00000 -0.00225 -0.00225 1.16930 D52 -3.00328 0.00000 0.00000 -0.00205 -0.00205 -3.00533 D53 -0.00151 0.00000 0.00000 0.00158 0.00158 0.00007 D54 1.77192 0.00001 0.00000 0.00095 0.00095 1.77287 D55 -1.91900 0.00000 0.00000 0.00101 0.00101 -1.91799 D56 -1.77360 0.00000 0.00000 0.00097 0.00097 -1.77263 D57 -0.00017 0.00001 0.00000 0.00034 0.00034 0.00017 D58 2.59210 0.00000 0.00000 0.00040 0.00040 2.59250 D59 1.91684 0.00000 0.00000 0.00121 0.00121 1.91805 D60 -2.59292 0.00000 0.00000 0.00059 0.00059 -2.59233 D61 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D62 2.16156 0.00000 0.00000 -0.00095 -0.00095 2.16061 D63 -2.47113 0.00000 0.00000 -0.00071 -0.00071 -2.47184 D64 0.18812 0.00000 0.00000 -0.00094 -0.00094 0.18718 D65 -2.16068 0.00001 0.00000 -0.00010 -0.00010 -2.16078 D66 -0.18716 0.00001 0.00000 -0.00002 -0.00002 -0.18718 D67 2.47162 0.00001 0.00000 0.00005 0.00005 2.47167 D68 -0.00341 0.00000 0.00000 0.00339 0.00339 -0.00003 D69 2.16370 0.00000 0.00000 0.00360 0.00360 2.16730 D70 -2.10100 0.00000 0.00000 0.00367 0.00367 -2.09733 D71 -2.17095 0.00000 0.00000 0.00360 0.00360 -2.16735 D72 -0.00384 0.00000 0.00000 0.00382 0.00382 -0.00002 D73 2.01464 0.00000 0.00000 0.00389 0.00389 2.01853 D74 2.09361 0.00000 0.00000 0.00368 0.00368 2.09729 D75 -2.02246 0.00000 0.00000 0.00389 0.00389 -2.01857 D76 -0.00398 0.00000 0.00000 0.00396 0.00396 -0.00002 D77 -0.30238 0.00000 0.00000 0.00092 0.00092 -0.30146 D78 1.78233 0.00001 0.00000 0.00092 0.00092 1.78326 D79 -2.37702 0.00000 0.00000 0.00098 0.00098 -2.37604 D80 0.30203 -0.00001 0.00000 -0.00057 -0.00057 0.30146 D81 -1.78283 0.00002 0.00000 -0.00042 -0.00042 -1.78325 D82 2.37643 0.00000 0.00000 -0.00039 -0.00039 2.37604 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006407 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-1.335313D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784810 0.706892 1.528819 2 6 0 -1.107619 1.366820 0.357355 3 6 0 -1.107890 -1.365963 0.359180 4 6 0 -0.784984 -0.704545 1.529785 5 6 0 0.716561 0.690847 -0.871969 6 1 0 0.388428 1.344833 -1.668246 7 6 0 0.716261 -0.692546 -0.870847 8 1 0 0.387973 -1.347646 -1.666148 9 1 0 -0.970609 -2.444958 0.307348 10 1 0 -0.970077 2.445709 0.304065 11 6 0 -2.115828 -0.778941 -0.607040 12 1 0 -1.944876 -1.172581 -1.618046 13 1 0 -3.113091 -1.139682 -0.319770 14 6 0 -2.115658 0.778717 -0.608094 15 1 0 -1.944601 1.170960 -1.619625 16 1 0 -3.112852 1.140058 -0.321335 17 8 0 1.780768 1.143625 -0.095760 18 8 0 1.780297 -1.144471 -0.093888 19 6 0 2.578859 -0.000392 0.172959 20 1 0 3.467552 -0.001116 -0.482943 21 1 0 2.877465 0.000413 1.224969 22 1 0 -0.318105 -1.243668 2.350215 23 1 0 -0.317818 1.247020 2.348526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401909 2.732783 0.000000 4 C 1.411437 2.401923 1.382772 0.000000 5 C 2.831635 2.301262 3.012443 3.157559 0.000000 6 H 3.464777 2.518273 3.701059 3.975456 1.081400 7 C 3.157537 3.012640 2.300866 2.831416 1.383393 8 H 3.975470 3.701308 2.517914 3.464591 2.212271 9 H 3.385362 3.814567 1.088927 2.134911 3.751080 10 H 2.134908 1.088926 3.814561 3.385373 2.703210 11 C 2.922534 2.559459 1.514634 2.518472 3.202013 12 H 3.844598 3.324419 2.155775 3.387218 3.333503 13 H 3.499716 3.280696 2.129087 3.005043 4.280420 14 C 2.518474 1.514628 2.559466 2.922547 2.845842 15 H 3.387207 2.155771 3.324414 3.844608 2.805581 16 H 3.005077 2.129085 3.280719 3.499739 3.894791 17 O 3.067928 2.932218 3.853485 3.555448 1.392855 18 O 3.555348 3.853603 2.931885 3.067657 2.259499 19 C 3.694980 3.936164 3.935935 3.694895 2.244513 20 H 4.757210 4.848663 4.848365 4.757095 2.863233 21 H 3.742151 4.301246 4.301120 3.742114 3.089232 22 H 2.167301 3.377791 2.145446 1.087077 3.898122 23 H 1.087078 2.145437 3.377780 2.167299 3.427953 6 7 8 9 10 6 H 0.000000 7 C 2.212291 0.000000 8 H 2.692479 1.081404 0.000000 9 H 4.484692 2.702707 2.635246 0.000000 10 H 2.635806 3.751373 4.485039 4.890668 0.000000 11 C 3.450778 2.845661 2.777436 2.218838 3.541359 12 H 3.432812 2.805422 2.339903 2.505051 4.211504 13 H 4.500204 3.894555 3.756784 2.585972 4.223353 14 C 2.777563 3.202096 3.450951 3.541362 2.218840 15 H 2.340005 3.333693 3.433138 4.211501 2.505048 16 H 3.757003 4.280480 4.500329 4.223362 2.585989 17 O 2.109930 2.259525 3.257672 4.539878 3.069597 18 O 3.257688 1.392865 2.109940 3.069159 4.540079 19 C 3.161907 2.244522 3.161865 4.311924 4.312255 20 H 3.563359 2.863240 3.563275 5.127787 5.128244 21 H 4.046414 3.089246 4.046405 4.650757 4.650927 22 H 4.831932 3.427666 4.079281 2.458082 4.268877 23 H 4.079560 3.898153 4.831981 4.268869 2.458072 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098723 1.746805 0.000000 14 C 1.557658 2.203799 2.181343 0.000000 15 H 2.203805 2.343541 2.897249 1.098321 0.000000 16 H 2.181339 2.897227 2.279740 1.098724 1.746803 17 O 4.375057 4.643553 5.404954 3.946869 4.025082 18 O 3.946736 4.025017 4.898601 4.375102 4.643701 19 C 4.822305 5.004589 5.825724 4.822400 5.004709 20 H 5.638665 5.652890 6.680406 5.638797 5.653071 21 H 5.375558 5.719583 6.290692 5.375607 5.719635 22 H 3.491868 4.289352 3.866728 4.009094 4.922961 23 H 4.009081 4.922955 4.541994 3.491867 4.289339 16 17 18 19 20 16 H 0.000000 17 O 4.898818 0.000000 18 O 5.404971 2.288097 0.000000 19 C 5.825851 1.420540 1.420502 0.000000 20 H 6.680578 2.074990 2.074959 1.104529 0.000000 21 H 6.290767 2.062524 2.062504 1.093568 1.806978 22 H 4.542020 4.010889 3.222852 3.831264 4.888959 23 H 3.866758 3.223242 4.010823 3.831432 4.889181 21 22 23 21 H 0.000000 22 H 3.609098 0.000000 23 H 3.609189 2.490689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813822 -0.705705 1.466774 2 6 0 1.103019 -1.366397 0.286991 3 6 0 1.102732 1.366386 0.286887 4 6 0 0.813709 0.705732 1.466743 5 6 0 -0.755847 -0.691666 -0.889939 6 1 0 -0.450560 -1.346150 -1.694847 7 6 0 -0.755825 0.691726 -0.889798 8 1 0 -0.450646 1.346329 -1.694655 9 1 0 0.963779 2.445316 0.238259 10 1 0 0.964245 -2.445352 0.238429 11 6 0 2.082651 0.778884 -0.707455 12 1 0 1.882661 1.171772 -1.713413 13 1 0 3.087668 1.140031 -0.449183 14 6 0 2.082798 -0.778774 -0.707408 15 1 0 1.882865 -1.171769 -1.713336 16 1 0 3.087894 -1.139709 -0.449138 17 8 0 -1.797233 -1.144111 -0.083184 18 8 0 -1.797220 1.143986 -0.082934 19 6 0 -2.587538 -0.000066 0.207530 20 1 0 -3.494693 0.000013 -0.422593 21 1 0 -2.855824 -0.000186 1.267678 22 1 0 0.370451 1.245342 2.299858 23 1 0 0.370673 -1.245347 2.299928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534203 0.9990285 0.9274095 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1427796943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endoTS_TS631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000375 -0.000010 0.000090 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586540 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000000267 0.000000866 -0.000001617 2 6 -0.000002175 0.000000483 0.000002263 3 6 -0.000002197 -0.000002632 0.000001355 4 6 -0.000000161 0.000000028 0.000002274 5 6 0.000001911 0.000005389 -0.000002810 6 1 0.000000029 -0.000000054 0.000000477 7 6 0.000000884 0.000000726 -0.000003683 8 1 0.000002388 0.000001421 -0.000001879 9 1 -0.000002613 -0.000000469 0.000001382 10 1 0.000000631 0.000000036 -0.000000999 11 6 0.000000720 -0.000001762 -0.000001963 12 1 0.000001367 -0.000000110 -0.000001146 13 1 0.000000577 -0.000000443 -0.000001622 14 6 0.000003006 0.000001271 -0.000001898 15 1 0.000001022 -0.000000538 -0.000000938 16 1 0.000000248 0.000000692 -0.000001546 17 8 -0.000001146 -0.000009177 0.000001150 18 8 -0.000003768 -0.000007485 0.000001165 19 6 0.000000172 0.000009286 0.000007753 20 1 -0.000001575 0.000002298 0.000000714 21 1 0.000000346 0.000000086 0.000002816 22 1 -0.000000486 0.000000325 -0.000000500 23 1 0.000000553 -0.000000239 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009286 RMS 0.000002597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007472 RMS 0.000001480 Search for a saddle point. Step number 20 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 5 6 7 8 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03789 0.00060 0.00223 0.00373 0.00568 Eigenvalues --- 0.01343 0.01468 0.01498 0.01627 0.02329 Eigenvalues --- 0.02419 0.02544 0.02809 0.03159 0.03538 Eigenvalues --- 0.03642 0.04084 0.04359 0.04703 0.05102 Eigenvalues --- 0.05204 0.05464 0.06382 0.07231 0.07459 Eigenvalues --- 0.07513 0.07963 0.08546 0.09068 0.09602 Eigenvalues --- 0.10247 0.10450 0.10674 0.11262 0.11815 Eigenvalues --- 0.11870 0.12678 0.14571 0.18650 0.18927 Eigenvalues --- 0.24097 0.25480 0.25835 0.25894 0.28663 Eigenvalues --- 0.29468 0.29893 0.30417 0.31518 0.31907 Eigenvalues --- 0.31931 0.32795 0.34010 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37804 0.38795 0.39228 Eigenvalues --- 0.41546 0.41592 0.43862 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56833 0.56032 -0.17591 0.17095 0.15463 D63 R13 D54 D33 D3 1 -0.14933 -0.12169 -0.11732 0.11638 -0.11440 RFO step: Lambda0=8.880638586D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34876 0.00000 0.00000 -0.00028 -0.00028 4.34847 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34801 0.00000 0.00000 0.00019 0.00019 4.34820 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61423 0.00000 0.00000 0.00001 0.00001 2.61425 R14 2.63211 0.00000 0.00000 0.00000 0.00000 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63213 0.00000 0.00000 0.00000 0.00000 2.63213 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68439 R23 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06895 0.00000 0.00000 -0.00001 -0.00001 2.06894 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69847 0.00000 0.00000 0.00001 0.00001 1.69847 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73632 0.00000 0.00000 -0.00003 -0.00003 1.73629 A8 1.64386 0.00000 0.00000 0.00005 0.00005 1.64391 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02369 A10 1.69858 0.00000 0.00000 -0.00005 -0.00005 1.69852 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10605 0.00000 0.00000 0.00001 0.00001 2.10606 A13 1.73616 0.00000 0.00000 0.00006 0.00006 1.73622 A14 1.64399 0.00000 0.00000 -0.00003 -0.00003 1.64396 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A17 2.09025 0.00000 0.00000 0.00000 0.00000 2.09025 A18 2.09669 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54597 0.00000 0.00000 0.00006 0.00006 1.54603 A20 1.86830 0.00000 0.00000 0.00005 0.00005 1.86835 A21 1.78490 0.00000 0.00000 -0.00004 -0.00004 1.78486 A22 2.22093 0.00000 0.00000 -0.00003 -0.00003 2.22090 A23 2.03263 0.00000 0.00000 0.00001 0.00001 2.03265 A24 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90156 A25 1.86846 0.00000 0.00000 -0.00005 -0.00005 1.86841 A26 1.54597 0.00000 0.00000 0.00005 0.00005 1.54602 A27 1.78491 0.00000 0.00000 -0.00006 -0.00006 1.78484 A28 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A29 1.90154 0.00000 0.00000 0.00002 0.00002 1.90155 A30 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A31 1.92274 0.00000 0.00000 -0.00001 -0.00001 1.92274 A32 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84719 0.00000 0.00000 0.00003 0.00003 1.84721 A44 1.84722 0.00000 0.00000 -0.00002 -0.00002 1.84721 A45 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A46 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A47 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A48 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A49 1.91220 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15228 0.00000 0.00000 -0.00004 -0.00004 -1.15231 D2 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98723 D3 0.58093 0.00000 0.00000 0.00003 0.00003 0.58096 D4 1.73983 0.00000 0.00000 -0.00010 -0.00010 1.73974 D5 -0.09512 0.00000 0.00000 -0.00006 -0.00006 -0.09518 D6 -2.81015 0.00000 0.00000 -0.00003 -0.00003 -2.81018 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 2.89302 0.00000 0.00000 -0.00004 -0.00004 2.89299 D9 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89299 D10 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D11 -3.03995 0.00000 0.00000 0.00010 0.00010 -3.03985 D12 0.99643 0.00000 0.00000 0.00009 0.00009 0.99652 D13 -1.00156 0.00000 0.00000 0.00012 0.00012 -1.00143 D14 -0.92579 0.00000 0.00000 0.00008 0.00008 -0.92571 D15 3.11059 0.00000 0.00000 0.00008 0.00008 3.11067 D16 1.11261 0.00000 0.00000 0.00011 0.00011 1.11271 D17 1.11968 0.00000 0.00000 0.00008 0.00008 1.11977 D18 -1.12712 0.00000 0.00000 0.00008 0.00008 -1.12704 D19 -3.12510 0.00000 0.00000 0.00010 0.00010 -3.12500 D20 -0.55046 0.00000 0.00000 0.00001 0.00001 -0.55045 D21 -2.72542 0.00000 0.00000 0.00002 0.00002 -2.72541 D22 1.55809 0.00000 0.00000 0.00001 0.00001 1.55811 D23 1.21336 0.00000 0.00000 0.00005 0.00005 1.21341 D24 -0.96160 0.00000 0.00000 0.00006 0.00006 -0.96154 D25 -2.96127 0.00000 0.00000 0.00006 0.00006 -2.96121 D26 3.00531 0.00000 0.00000 0.00004 0.00004 3.00535 D27 0.83035 0.00000 0.00000 0.00005 0.00005 0.83040 D28 -1.16932 0.00000 0.00000 0.00005 0.00005 -1.16927 D29 1.15238 0.00000 0.00000 -0.00001 -0.00001 1.15237 D30 -1.73964 0.00000 0.00000 -0.00004 -0.00004 -1.73967 D31 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09519 D33 -0.58104 0.00000 0.00000 0.00006 0.00006 -0.58098 D34 2.81013 0.00000 0.00000 0.00003 0.00003 2.81017 D35 -0.99657 0.00000 0.00000 0.00007 0.00007 -0.99649 D36 3.03982 0.00000 0.00000 0.00006 0.00006 3.03989 D37 1.00143 0.00000 0.00000 0.00005 0.00005 1.00147 D38 -3.11072 0.00000 0.00000 0.00008 0.00008 -3.11064 D39 0.92568 0.00000 0.00000 0.00006 0.00006 0.92574 D40 -1.11272 0.00000 0.00000 0.00005 0.00005 -1.11267 D41 1.12700 0.00000 0.00000 0.00007 0.00007 1.12708 D42 -1.11979 0.00000 0.00000 0.00006 0.00006 -1.11973 D43 3.12500 0.00000 0.00000 0.00004 0.00004 3.12505 D44 2.72549 0.00000 0.00000 -0.00003 -0.00003 2.72546 D45 -1.55803 0.00000 0.00000 -0.00003 -0.00003 -1.55805 D46 0.55053 0.00000 0.00000 -0.00002 -0.00002 0.55051 D47 0.96146 0.00000 0.00000 0.00005 0.00005 0.96151 D48 2.96113 0.00000 0.00000 0.00005 0.00005 2.96118 D49 -1.21349 0.00000 0.00000 0.00006 0.00006 -1.21343 D50 -0.83038 0.00000 0.00000 0.00001 0.00001 -0.83037 D51 1.16930 0.00000 0.00000 0.00001 0.00001 1.16930 D52 -3.00533 0.00000 0.00000 0.00002 0.00002 -3.00531 D53 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D54 1.77287 0.00000 0.00000 -0.00005 -0.00005 1.77282 D55 -1.91799 0.00000 0.00000 0.00000 0.00000 -1.91798 D56 -1.77263 0.00000 0.00000 -0.00019 -0.00019 -1.77282 D57 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00001 D58 2.59250 0.00000 0.00000 -0.00010 -0.00010 2.59240 D59 1.91805 0.00000 0.00000 -0.00012 -0.00012 1.91793 D60 -2.59233 0.00000 0.00000 -0.00009 -0.00009 -2.59242 D61 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D62 2.16061 0.00000 0.00000 0.00007 0.00007 2.16068 D63 -2.47184 0.00000 0.00000 0.00012 0.00012 -2.47172 D64 0.18718 0.00000 0.00000 0.00004 0.00004 0.18722 D65 -2.16078 0.00000 0.00000 0.00009 0.00009 -2.16069 D66 -0.18718 0.00000 0.00000 0.00001 0.00001 -0.18717 D67 2.47167 0.00000 0.00000 0.00006 0.00006 2.47173 D68 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D69 2.16730 0.00000 0.00000 -0.00002 -0.00002 2.16729 D70 -2.09733 0.00000 0.00000 -0.00002 -0.00002 -2.09735 D71 -2.16735 0.00000 0.00000 0.00000 0.00000 -2.16735 D72 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D73 2.01853 0.00000 0.00000 -0.00001 -0.00001 2.01852 D74 2.09729 0.00000 0.00000 0.00000 0.00000 2.09728 D75 -2.01857 0.00000 0.00000 -0.00001 -0.00001 -2.01858 D76 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D77 -0.30146 0.00000 0.00000 -0.00004 -0.00004 -0.30149 D78 1.78326 0.00000 0.00000 -0.00005 -0.00005 1.78320 D79 -2.37604 0.00000 0.00000 -0.00004 -0.00004 -2.37608 D80 0.30146 0.00000 0.00000 0.00001 0.00001 0.30147 D81 -1.78325 0.00000 0.00000 0.00003 0.00003 -1.78322 D82 2.37604 0.00000 0.00000 0.00003 0.00003 2.37607 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.623409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 2.3013 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3834 -DE/DX = 0.0 ! ! R14 R(5,17) 1.3929 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R16 R(7,18) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4205 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4205 -DE/DX = 0.0 ! ! R24 R(19,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.542 -DE/DX = 0.0 ! ! A2 A(2,1,23) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,23) 119.762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 97.3149 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0011 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6688 -DE/DX = 0.0 ! ! A7 A(5,2,10) 99.4837 -DE/DX = 0.0 ! ! A8 A(5,2,14) 94.1865 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9491 -DE/DX = 0.0 ! ! A10 A(4,3,7) 97.3213 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6677 -DE/DX = 0.0 ! ! A13 A(7,3,9) 99.4749 -DE/DX = 0.0 ! ! A14 A(7,3,11) 94.1936 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5403 -DE/DX = 0.0 ! ! A17 A(1,4,22) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,22) 120.1313 -DE/DX = 0.0 ! ! A19 A(2,5,6) 88.5777 -DE/DX = 0.0 ! ! A20 A(2,5,7) 107.0457 -DE/DX = 0.0 ! ! A21 A(2,5,17) 102.267 -DE/DX = 0.0 ! ! A22 A(6,5,7) 127.2497 -DE/DX = 0.0 ! ! A23 A(6,5,17) 116.4613 -DE/DX = 0.0 ! ! A24 A(7,5,17) 108.9526 -DE/DX = 0.0 ! ! A25 A(3,7,5) 107.0548 -DE/DX = 0.0 ! ! A26 A(3,7,8) 88.5776 -DE/DX = 0.0 ! ! A27 A(3,7,18) 102.2676 -DE/DX = 0.0 ! ! A28 A(5,7,8) 127.2473 -DE/DX = 0.0 ! ! A29 A(5,7,18) 108.9501 -DE/DX = 0.0 ! ! A30 A(8,7,18) 116.4611 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.1651 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0578 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8255 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3238 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9628 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.184 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8253 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1651 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.058 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9633 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1837 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3236 -DE/DX = 0.0 ! ! A43 A(5,17,19) 105.836 -DE/DX = 0.0 ! ! A44 A(7,18,19) 105.8381 -DE/DX = 0.0 ! ! A45 A(17,19,18) 107.2924 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.891 -DE/DX = 0.0 ! ! A47 A(17,19,21) 109.5601 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.8912 -DE/DX = 0.0 ! ! A49 A(18,19,21) 109.5611 -DE/DX = 0.0 ! ! A50 A(20,19,21) 110.5831 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -66.0205 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1554 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2848 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 99.6851 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) -5.4498 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -161.0096 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 165.7581 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -165.7561 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) -0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -174.1765 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 57.091 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -57.3849 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -53.0439 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 178.2237 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 63.7477 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 64.1531 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -64.5794 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0553 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.539 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1552 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.2721 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 69.5207 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -55.0956 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -169.6682 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1916 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5753 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9973 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 66.0266 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -99.6738 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1549 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) 5.4545 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2909 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 161.0087 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -57.0992 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 174.1691 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 57.3776 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -178.231 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 53.0373 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -63.7542 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 64.5726 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -64.1591 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0494 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1589 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2683 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5432 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 55.0875 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 169.6603 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -69.5281 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.577 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9957 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1927 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0038 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 101.578 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -109.8926 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -101.5642 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.01 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 148.5395 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 109.8963 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -148.5295 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) -0.0001 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 123.7938 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -141.6262 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) 10.7244 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -123.8035 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) -10.7247 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 141.6163 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0015 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1774 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1684 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.18 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0011 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.653 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1656 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6555 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0014 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) -17.2721 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 102.173 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -136.1373 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) 17.2724 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -102.1726 -DE/DX = 0.0 ! ! D82 D(7,18,19,21) 136.1368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784810 0.706892 1.528819 2 6 0 -1.107619 1.366820 0.357355 3 6 0 -1.107890 -1.365963 0.359180 4 6 0 -0.784984 -0.704545 1.529785 5 6 0 0.716561 0.690847 -0.871969 6 1 0 0.388428 1.344833 -1.668246 7 6 0 0.716261 -0.692546 -0.870847 8 1 0 0.387973 -1.347646 -1.666148 9 1 0 -0.970609 -2.444958 0.307348 10 1 0 -0.970077 2.445709 0.304065 11 6 0 -2.115828 -0.778941 -0.607040 12 1 0 -1.944876 -1.172581 -1.618046 13 1 0 -3.113091 -1.139682 -0.319770 14 6 0 -2.115658 0.778717 -0.608094 15 1 0 -1.944601 1.170960 -1.619625 16 1 0 -3.112852 1.140058 -0.321335 17 8 0 1.780768 1.143625 -0.095760 18 8 0 1.780297 -1.144471 -0.093888 19 6 0 2.578859 -0.000392 0.172959 20 1 0 3.467552 -0.001116 -0.482943 21 1 0 2.877465 0.000413 1.224969 22 1 0 -0.318105 -1.243668 2.350215 23 1 0 -0.317818 1.247020 2.348526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401909 2.732783 0.000000 4 C 1.411437 2.401923 1.382772 0.000000 5 C 2.831635 2.301262 3.012443 3.157559 0.000000 6 H 3.464777 2.518273 3.701059 3.975456 1.081400 7 C 3.157537 3.012640 2.300866 2.831416 1.383393 8 H 3.975470 3.701308 2.517914 3.464591 2.212271 9 H 3.385362 3.814567 1.088927 2.134911 3.751080 10 H 2.134908 1.088926 3.814561 3.385373 2.703210 11 C 2.922534 2.559459 1.514634 2.518472 3.202013 12 H 3.844598 3.324419 2.155775 3.387218 3.333503 13 H 3.499716 3.280696 2.129087 3.005043 4.280420 14 C 2.518474 1.514628 2.559466 2.922547 2.845842 15 H 3.387207 2.155771 3.324414 3.844608 2.805581 16 H 3.005077 2.129085 3.280719 3.499739 3.894791 17 O 3.067928 2.932218 3.853485 3.555448 1.392855 18 O 3.555348 3.853603 2.931885 3.067657 2.259499 19 C 3.694980 3.936164 3.935935 3.694895 2.244513 20 H 4.757210 4.848663 4.848365 4.757095 2.863233 21 H 3.742151 4.301246 4.301120 3.742114 3.089232 22 H 2.167301 3.377791 2.145446 1.087077 3.898122 23 H 1.087078 2.145437 3.377780 2.167299 3.427953 6 7 8 9 10 6 H 0.000000 7 C 2.212291 0.000000 8 H 2.692479 1.081404 0.000000 9 H 4.484692 2.702707 2.635246 0.000000 10 H 2.635806 3.751373 4.485039 4.890668 0.000000 11 C 3.450778 2.845661 2.777436 2.218838 3.541359 12 H 3.432812 2.805422 2.339903 2.505051 4.211504 13 H 4.500204 3.894555 3.756784 2.585972 4.223353 14 C 2.777563 3.202096 3.450951 3.541362 2.218840 15 H 2.340005 3.333693 3.433138 4.211501 2.505048 16 H 3.757003 4.280480 4.500329 4.223362 2.585989 17 O 2.109930 2.259525 3.257672 4.539878 3.069597 18 O 3.257688 1.392865 2.109940 3.069159 4.540079 19 C 3.161907 2.244522 3.161865 4.311924 4.312255 20 H 3.563359 2.863240 3.563275 5.127787 5.128244 21 H 4.046414 3.089246 4.046405 4.650757 4.650927 22 H 4.831932 3.427666 4.079281 2.458082 4.268877 23 H 4.079560 3.898153 4.831981 4.268869 2.458072 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098723 1.746805 0.000000 14 C 1.557658 2.203799 2.181343 0.000000 15 H 2.203805 2.343541 2.897249 1.098321 0.000000 16 H 2.181339 2.897227 2.279740 1.098724 1.746803 17 O 4.375057 4.643553 5.404954 3.946869 4.025082 18 O 3.946736 4.025017 4.898601 4.375102 4.643701 19 C 4.822305 5.004589 5.825724 4.822400 5.004709 20 H 5.638665 5.652890 6.680406 5.638797 5.653071 21 H 5.375558 5.719583 6.290692 5.375607 5.719635 22 H 3.491868 4.289352 3.866728 4.009094 4.922961 23 H 4.009081 4.922955 4.541994 3.491867 4.289339 16 17 18 19 20 16 H 0.000000 17 O 4.898818 0.000000 18 O 5.404971 2.288097 0.000000 19 C 5.825851 1.420540 1.420502 0.000000 20 H 6.680578 2.074990 2.074959 1.104529 0.000000 21 H 6.290767 2.062524 2.062504 1.093568 1.806978 22 H 4.542020 4.010889 3.222852 3.831264 4.888959 23 H 3.866758 3.223242 4.010823 3.831432 4.889181 21 22 23 21 H 0.000000 22 H 3.609098 0.000000 23 H 3.609189 2.490689 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813822 -0.705705 1.466774 2 6 0 1.103019 -1.366397 0.286991 3 6 0 1.102732 1.366386 0.286887 4 6 0 0.813709 0.705732 1.466743 5 6 0 -0.755847 -0.691666 -0.889939 6 1 0 -0.450560 -1.346150 -1.694847 7 6 0 -0.755825 0.691726 -0.889798 8 1 0 -0.450646 1.346329 -1.694655 9 1 0 0.963779 2.445316 0.238259 10 1 0 0.964245 -2.445352 0.238429 11 6 0 2.082651 0.778884 -0.707455 12 1 0 1.882661 1.171772 -1.713413 13 1 0 3.087668 1.140031 -0.449183 14 6 0 2.082798 -0.778774 -0.707408 15 1 0 1.882865 -1.171769 -1.713336 16 1 0 3.087894 -1.139709 -0.449138 17 8 0 -1.797233 -1.144111 -0.083184 18 8 0 -1.797220 1.143986 -0.082934 19 6 0 -2.587538 -0.000066 0.207530 20 1 0 -3.494693 0.000013 -0.422593 21 1 0 -2.855824 -0.000186 1.267678 22 1 0 0.370451 1.245342 2.299858 23 1 0 0.370673 -1.245347 2.299928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534203 0.9990285 0.9274095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05342 1.07611 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39992 1.41505 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56386 1.58417 Alpha virt. eigenvalues -- 1.62899 1.64402 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 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0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00713 131 4XZ 0.00535 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33923 135 16 H 1S 0.52925 136 2S 0.32172 137 17 O 1S 1.99235 138 2S 0.89849 139 2PX 0.90460 140 2PY 0.96624 141 2PZ 1.04403 142 3S 1.01131 143 3PX 0.48632 144 3PY 0.56110 145 3PZ 0.60066 146 4XX 0.00299 147 4YY -0.00142 148 4ZZ -0.00756 149 4XY 0.00877 150 4XZ 0.00462 151 4YZ 0.00584 152 18 O 1S 1.99235 153 2S 0.89848 154 2PX 0.90461 155 2PY 0.96624 156 2PZ 1.04404 157 3S 1.01130 158 3PX 0.48632 159 3PY 0.56109 160 3PZ 0.60067 161 4XX 0.00299 162 4YY -0.00142 163 4ZZ -0.00756 164 4XY 0.00877 165 4XZ 0.00462 166 4YZ 0.00583 167 19 C 1S 1.99194 168 2S 0.71161 169 2PX 0.67632 170 2PY 0.53364 171 2PZ 0.77482 172 3S 0.44897 173 3PX 0.18880 174 3PY 0.10122 175 3PZ 0.28845 176 4XX 0.00762 177 4YY 0.00402 178 4ZZ 0.01050 179 4XY 0.02513 180 4XZ 0.01633 181 4YZ 0.01270 182 20 H 1S 0.54065 183 2S 0.33334 184 21 H 1S 0.54105 185 2S 0.30637 186 22 H 1S 0.53326 187 2S 0.34344 188 23 H 1S 0.53326 189 2S 0.34345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863711 0.567581 -0.040450 0.513833 -0.014260 -0.000242 2 C 0.567581 4.996714 -0.023078 -0.040454 0.108652 -0.025376 3 C -0.040450 -0.023078 4.996784 0.567552 -0.005101 0.001566 4 C 0.513833 -0.040454 0.567552 4.863765 -0.027141 0.001155 5 C -0.014260 0.108652 -0.005101 -0.027141 4.925781 0.363413 6 H -0.000242 -0.025376 0.001566 0.001155 0.363413 0.566942 7 C -0.027130 -0.005091 0.108688 -0.014290 0.511395 -0.045552 8 H 0.001155 0.001566 -0.025398 -0.000241 -0.045549 -0.000242 9 H 0.007059 0.000197 0.361726 -0.038390 0.000945 -0.000045 10 H -0.038391 0.361729 0.000197 0.007059 -0.008920 0.000008 11 C -0.030118 -0.035093 0.371230 -0.024795 -0.008678 0.000178 12 H 0.000899 0.001629 -0.037711 0.003490 0.000464 -0.000511 13 H 0.001827 0.002205 -0.034286 -0.005807 0.000388 0.000014 14 C -0.024798 0.371246 -0.035090 -0.030118 -0.016318 -0.002065 15 H 0.003489 -0.037706 0.001629 0.000899 -0.005288 0.007911 16 H -0.005806 -0.034293 0.002206 0.001827 0.002106 -0.000275 17 O 0.001625 -0.020431 -0.000063 0.002495 0.232662 -0.034868 18 O 0.002493 -0.000063 -0.020447 0.001627 -0.040898 0.002095 19 C 0.002092 0.001061 0.001062 0.002093 -0.062513 0.005512 20 H 0.000173 -0.000104 -0.000104 0.000173 0.005054 0.000721 21 H -0.000027 0.000223 0.000223 -0.000027 0.005085 -0.000316 22 H -0.050069 0.005863 -0.049076 0.366955 0.000247 0.000012 23 H 0.366953 -0.049078 0.005863 -0.050071 0.000047 -0.000105 7 8 9 10 11 12 1 C -0.027130 0.001155 0.007059 -0.038391 -0.030118 0.000899 2 C -0.005091 0.001566 0.000197 0.361729 -0.035093 0.001629 3 C 0.108688 -0.025398 0.361726 0.000197 0.371230 -0.037711 4 C -0.014290 -0.000241 -0.038390 0.007059 -0.024795 0.003490 5 C 0.511395 -0.045549 0.000945 -0.008920 -0.008678 0.000464 6 H -0.045552 -0.000242 -0.000045 0.000008 0.000178 -0.000511 7 C 4.925840 0.363411 -0.008930 0.000944 -0.016341 -0.005288 8 H 0.363411 0.566957 0.000006 -0.000045 -0.002067 0.007915 9 H -0.008930 0.000006 0.610156 -0.000003 -0.053191 -0.001211 10 H 0.000944 -0.000045 -0.000003 0.610155 0.005215 -0.000165 11 C -0.016341 -0.002067 -0.053191 0.005215 5.075106 0.356907 12 H -0.005288 0.007915 -0.001211 -0.000165 0.356907 0.625250 13 H 0.002107 -0.000275 -0.000542 -0.000109 0.368642 -0.043448 14 C -0.008675 0.000177 0.005215 -0.053192 0.329145 -0.028744 15 H 0.000464 -0.000511 -0.000165 -0.001212 -0.028743 -0.011487 16 H 0.000388 0.000014 -0.000109 -0.000542 -0.035156 0.004711 17 O -0.040897 0.002095 -0.000014 0.000694 0.000172 -0.000004 18 O 0.232646 -0.034865 0.000695 -0.000014 0.000367 0.000142 19 C -0.062518 0.005511 -0.000074 -0.000074 0.000003 -0.000011 20 H 0.005053 0.000721 0.000000 0.000000 0.000003 0.000001 21 H 0.005087 -0.000316 0.000003 0.000003 -0.000003 -0.000001 22 H 0.000046 -0.000105 -0.007911 -0.000146 0.005622 -0.000185 23 H 0.000247 0.000012 -0.000146 -0.007911 -0.000116 0.000016 13 14 15 16 17 18 1 C 0.001827 -0.024798 0.003489 -0.005806 0.001625 0.002493 2 C 0.002205 0.371246 -0.037706 -0.034293 -0.020431 -0.000063 3 C -0.034286 -0.035090 0.001629 0.002206 -0.000063 -0.020447 4 C -0.005807 -0.030118 0.000899 0.001827 0.002495 0.001627 5 C 0.000388 -0.016318 -0.005288 0.002106 0.232662 -0.040898 6 H 0.000014 -0.002065 0.007911 -0.000275 -0.034868 0.002095 7 C 0.002107 -0.008675 0.000464 0.000388 -0.040897 0.232646 8 H -0.000275 0.000177 -0.000511 0.000014 0.002095 -0.034865 9 H -0.000542 0.005215 -0.000165 -0.000109 -0.000014 0.000695 10 H -0.000109 -0.053192 -0.001212 -0.000542 0.000694 -0.000014 11 C 0.368642 0.329145 -0.028743 -0.035156 0.000172 0.000367 12 H -0.043448 -0.028744 -0.011487 0.004711 -0.000004 0.000142 13 H 0.601465 -0.035153 0.004711 -0.010680 -0.000001 -0.000024 14 C -0.035153 5.075072 0.356911 0.368645 0.000366 0.000172 15 H 0.004711 0.356911 0.625243 -0.043451 0.000142 -0.000004 16 H -0.010680 0.368645 -0.043451 0.601475 -0.000024 -0.000001 17 O -0.000001 0.000366 0.000142 -0.000024 8.198850 -0.046016 18 O -0.000024 0.000172 -0.000004 -0.000001 -0.046016 8.198869 19 C 0.000000 0.000003 -0.000011 0.000000 0.265663 0.265681 20 H 0.000000 0.000003 0.000001 0.000000 -0.050470 -0.050473 21 H 0.000000 -0.000003 -0.000001 0.000000 -0.034079 -0.034083 22 H -0.000064 -0.000116 0.000016 -0.000002 -0.000013 0.000455 23 H -0.000002 0.005622 -0.000185 -0.000064 0.000454 -0.000013 19 20 21 22 23 1 C 0.002092 0.000173 -0.000027 -0.050069 0.366953 2 C 0.001061 -0.000104 0.000223 0.005863 -0.049078 3 C 0.001062 -0.000104 0.000223 -0.049076 0.005863 4 C 0.002093 0.000173 -0.000027 0.366955 -0.050071 5 C -0.062513 0.005054 0.005085 0.000247 0.000047 6 H 0.005512 0.000721 -0.000316 0.000012 -0.000105 7 C -0.062518 0.005053 0.005087 0.000046 0.000247 8 H 0.005511 0.000721 -0.000316 -0.000105 0.000012 9 H -0.000074 0.000000 0.000003 -0.007911 -0.000146 10 H -0.000074 0.000000 0.000003 -0.000146 -0.007911 11 C 0.000003 0.000003 -0.000003 0.005622 -0.000116 12 H -0.000011 0.000001 -0.000001 -0.000185 0.000016 13 H 0.000000 0.000000 0.000000 -0.000064 -0.000002 14 C 0.000003 0.000003 -0.000003 -0.000116 0.005622 15 H -0.000011 0.000001 -0.000001 0.000016 -0.000185 16 H 0.000000 0.000000 0.000000 -0.000002 -0.000064 17 O 0.265663 -0.050470 -0.034079 -0.000013 0.000454 18 O 0.265681 -0.050473 -0.034083 0.000455 -0.000013 19 C 4.653400 0.344923 0.370049 0.000109 0.000109 20 H 0.344923 0.685956 -0.067647 0.000002 0.000002 21 H 0.370049 -0.067647 0.603074 0.000088 0.000088 22 H 0.000109 0.000002 0.000088 0.612032 -0.007056 23 H 0.000109 0.000002 0.000088 -0.007056 0.612039 Mulliken charges: 1 1 C -0.101599 2 C -0.147901 3 C -0.147921 4 C -0.101589 5 C 0.078429 6 H 0.160069 7 C 0.078398 8 H 0.160074 9 H 0.124729 10 H 0.124720 11 C -0.278289 12 H 0.127342 13 H 0.149030 14 C -0.278304 15 H 0.127348 16 H 0.149029 17 O -0.478338 18 O -0.478340 19 C 0.207926 20 H 0.126015 21 H 0.152579 22 H 0.123298 23 H 0.123297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021698 2 C -0.023181 3 C -0.023192 4 C 0.021710 5 C 0.238497 7 C 0.238471 11 C -0.001917 14 C -0.001928 17 O -0.478338 18 O -0.478340 19 C 0.486519 Electronic spatial extent (au): = 1485.1905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1278 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= -0.0004 XZ= -2.8240 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= -0.0004 XZ= -2.8240 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7716 YYY= 0.0007 ZZZ= -0.9017 XYY= 4.0793 XXY= -0.0007 XXZ= 0.4494 XZZ= -11.0197 YZZ= -0.0015 YYZ= -2.8064 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9219 YYYY= -453.5185 ZZZZ= -374.8209 XXXY= 0.0033 XXXZ= -18.8618 YYYX= -0.0041 YYYZ= -0.0016 ZZZX= -10.3937 ZZZY= 0.0014 XXYY= -281.2279 XXZZ= -255.2327 YYZZ= -134.5008 XXYZ= -0.0025 YYXZ= -1.1860 ZZXY= -0.0005 N-N= 6.491427796943D+02 E-N=-2.463393287196D+03 KE= 4.958693015813D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026241 2 O -19.168145 29.026378 3 O -10.286021 15.888299 4 O -10.237377 15.880865 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185615 15.887772 8 O -10.184999 15.891156 9 O -10.184982 15.885257 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102113 2.290469 13 O -1.006407 2.783782 14 O -0.830584 1.393774 15 O -0.761100 1.732928 16 O -0.735993 1.473517 17 O -0.729960 1.511908 18 O -0.641463 1.871431 19 O -0.607851 1.696519 20 O -0.606734 1.505368 21 O -0.585296 1.405903 22 O -0.528811 1.344192 23 O -0.500668 1.235665 24 O -0.494694 0.988521 25 O -0.470845 1.372460 26 O -0.453096 1.129724 27 O -0.451443 1.558044 28 O -0.439881 1.455838 29 O -0.408474 1.373779 30 O -0.397519 1.222879 31 O -0.388484 1.335216 32 O -0.379532 1.738073 33 O -0.362682 1.577446 34 O -0.351211 2.030230 35 O -0.345827 1.372117 36 O -0.328501 2.080140 37 O -0.322522 1.474679 38 O -0.317250 1.376136 39 O -0.274652 1.485669 40 O -0.196483 1.364422 41 O -0.190515 1.731283 42 V -0.004622 1.485927 43 V 0.015434 1.609518 44 V 0.081001 0.915247 45 V 0.109306 1.687686 46 V 0.112673 1.183784 47 V 0.119655 0.934092 48 V 0.130576 1.027760 49 V 0.133833 1.168521 50 V 0.145665 1.769742 51 V 0.154505 1.476320 52 V 0.169647 1.340515 53 V 0.171650 1.166071 54 V 0.175192 1.480696 55 V 0.180018 1.673883 56 V 0.197236 1.279999 57 V 0.202998 1.210216 58 V 0.212509 2.247383 59 V 0.242896 1.377310 60 V 0.243185 1.426413 61 V 0.247893 1.298390 62 V 0.305770 1.659876 63 V 0.317431 1.461572 64 V 0.328672 1.784457 65 V 0.375847 2.420467 66 V 0.435524 1.974827 67 V 0.470779 1.836045 68 V 0.482678 1.849522 69 V 0.487323 1.723779 70 V 0.505734 1.943611 71 V 0.530411 2.089201 72 V 0.534099 2.108684 73 V 0.546823 2.682787 74 V 0.570174 2.010555 75 V 0.573647 2.105234 76 V 0.582493 1.892986 77 V 0.582918 2.333042 78 V 0.605971 2.037485 79 V 0.626450 1.941507 80 V 0.646688 2.544741 81 V 0.651718 2.585714 82 V 0.680280 2.396451 83 V 0.691777 2.207450 84 V 0.725480 2.419969 85 V 0.738154 2.502928 86 V 0.747090 2.102233 87 V 0.763053 2.595399 88 V 0.804862 2.689993 89 V 0.813016 2.493241 90 V 0.824740 2.636270 91 V 0.835675 2.550294 92 V 0.847814 2.543851 93 V 0.849115 2.717514 94 V 0.859117 2.467576 95 V 0.866604 2.758919 96 V 0.882300 2.477158 97 V 0.888052 2.763385 98 V 0.891083 2.716590 99 V 0.897250 2.420984 100 V 0.904021 2.640363 101 V 0.919495 2.645907 102 V 0.950554 2.581734 103 V 0.962273 2.723156 104 V 0.973370 2.502567 105 V 0.985609 2.702079 106 V 1.011347 2.626721 107 V 1.053419 2.444107 108 V 1.076114 2.863423 109 V 1.120420 2.670240 110 V 1.129671 2.448778 111 V 1.140314 2.491375 112 V 1.148103 2.912463 113 V 1.199605 2.731518 114 V 1.202989 2.410086 115 V 1.251519 2.443034 116 V 1.289938 2.614259 117 V 1.314319 3.088459 118 V 1.329315 2.513699 119 V 1.399921 2.550944 120 V 1.415053 2.593795 121 V 1.441398 2.613831 122 V 1.462968 2.614721 123 V 1.486724 2.665682 124 V 1.533132 2.751248 125 V 1.563861 2.815505 126 V 1.584170 2.784714 127 V 1.628991 2.826469 128 V 1.644024 2.794662 129 V 1.679848 2.875084 130 V 1.732432 2.883888 131 V 1.746854 2.873367 132 V 1.759800 3.108720 133 V 1.792154 3.008152 134 V 1.857992 3.081153 135 V 1.870893 3.167631 136 V 1.893819 3.375218 137 V 1.898634 3.266031 138 V 1.944162 3.272842 139 V 1.961291 3.454075 140 V 1.963137 3.439946 141 V 1.988872 3.731269 142 V 2.013168 3.677540 143 V 2.015463 3.676341 144 V 2.023234 3.500458 145 V 2.059257 3.569053 146 V 2.077812 3.498445 147 V 2.098785 3.469668 148 V 2.113556 3.535438 149 V 2.181228 3.674462 150 V 2.183717 3.631535 151 V 2.237844 3.551353 152 V 2.261894 3.625857 153 V 2.278227 3.580946 154 V 2.279620 3.533974 155 V 2.316275 3.724475 156 V 2.318615 3.591509 157 V 2.372392 3.754108 158 V 2.414588 3.847198 159 V 2.448609 3.809419 160 V 2.459889 3.794913 161 V 2.464067 3.874402 162 V 2.482324 3.840162 163 V 2.510883 4.035257 164 V 2.550411 3.953440 165 V 2.590769 4.382861 166 V 2.633654 4.414799 167 V 2.648740 4.252934 168 V 2.674133 4.230534 169 V 2.691909 4.389555 170 V 2.701517 4.314826 171 V 2.754764 4.306857 172 V 2.767584 4.287593 173 V 2.803444 4.638536 174 V 2.888689 4.501890 175 V 2.896753 4.660081 176 V 2.943393 4.756901 177 V 3.132750 4.935425 178 V 3.137586 4.878517 179 V 4.011875 10.923840 180 V 4.124313 10.774182 181 V 4.127727 10.127361 182 V 4.223116 10.317921 183 V 4.288362 10.231816 184 V 4.360759 10.435605 185 V 4.379893 10.329602 186 V 4.448622 10.394600 187 V 4.509004 10.502731 188 V 4.603248 10.567455 189 V 4.870944 11.529614 Total kinetic energy from orbitals= 4.958693015813D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|SPK15|24-Ja n-2018|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity g fprint integral=grid=ultrafine pop=full||endoTS_TS631Gd||0,1|C,-0.7848 097566,0.7068924465,1.5288189293|C,-1.1076186011,1.3668196175,0.357354 6986|C,-1.1078895953,-1.365963025,0.3591795696|C,-0.7849843757,-0.7045 446709,1.5297849652|C,0.716561278,0.6908465698,-0.8719691475|H,0.38842 84354,1.3448327667,-1.6682463173|C,0.7162614966,-0.6925455394,-0.87084 69538|H,0.3879725373,-1.3476457501,-1.6661479223|H,-0.9706089571,-2.44 49577221,0.3073477774|H,-0.9700767035,2.4457091217,0.3040646446|C,-2.1 15827725,-0.778940877,-0.6070401313|H,-1.94487617,-1.1725805851,-1.618 0460567|H,-3.113091114,-1.1396818899,-0.31977041|C,-2.1156576995,0.778 7169521,-0.6080937855|H,-1.9446012206,1.1709595379,-1.6196245518|H,-3. 1128523649,1.1400578041,-0.3213351872|O,1.780767649,1.1436250719,-0.09 57601777|O,1.7802968999,-1.1444709989,-0.0938882776|C,2.5788593834,-0. 0003918746,0.1729592042|H,3.4675522996,-0.001115875,-0.4829429902|H,2. 8774652929,0.0004131215,1.2249694672|H,-0.3181049474,-1.2436684227,2.3 502154691|H,-0.3178180415,1.2470202211,2.3485261838||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.4905865|RMSD=4.031e-009|RMSF=2.597e-006|Dipo le=-0.0624854,-0.000359,-0.4248709|Quadrupole=0.451461,-1.7111753,1.25 97143,0.0007965,2.1262926,0.0022405|PG=C01 [X(C9H12O2)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 39 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:24:45 2018.