Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7844. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59992 0.70328 1.45279 C 0.98984 1.35659 0.29135 C -0.62242 0.6999 -0.95552 C -0.62253 -0.69943 -0.95616 C 0.99134 -1.35683 0.29065 C 0.60063 -0.70466 1.45228 H 0.13787 1.24821 2.27068 H 0.8352 2.43001 0.18982 H 0.8374 -2.43022 0.1881 H 0.13906 -1.25057 2.26983 H -0.29494 -1.41394 -1.68688 H -0.29535 1.41475 -1.68623 C 2.08086 0.77197 -0.57374 H 2.01876 1.15833 -1.60786 H 3.05413 1.13755 -0.18122 C 2.0812 -0.77058 -0.57472 H 3.05506 -1.13623 -0.18375 H 2.01816 -1.15564 -1.60928 O -1.74911 -1.16431 -0.24431 O -1.74937 1.16418 -0.24357 C -2.40394 -0.00028 0.32818 H -3.44954 -0.00028 -0.00418 H -2.23745 -0.00067 1.41334 Add virtual bond connecting atoms C3 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C5 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1413 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3993 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0733 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.4115 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1427 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5101 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.086 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0406 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8878 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1501 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 97.547 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1197 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 119.9948 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 98.1085 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 95.2598 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 115.5107 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.8785 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 87.8641 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 101.9207 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 131.7406 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 109.213 calculate D2E/DX2 analytically ! ! A15 A(12,3,20) 111.5688 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.8472 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 131.7627 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 109.2211 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 87.8238 calculate D2E/DX2 analytically ! ! A20 A(5,4,19) 101.9271 calculate D2E/DX2 analytically ! ! A21 A(11,4,19) 111.5775 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 97.515 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 98.1127 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 95.2232 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 120.1285 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 120.0158 calculate D2E/DX2 analytically ! ! A27 A(9,5,16) 115.5076 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0475 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 120.1448 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 120.8877 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 111.0959 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 107.6407 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 112.8087 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3426 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4167 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2078 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 112.8114 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 107.6456 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 111.0905 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.2085 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.416 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3402 calculate D2E/DX2 analytically ! ! A43 A(4,19,21) 107.1306 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 107.1293 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4958 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7111 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0663 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7177 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3559 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 65.1105 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.0768 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -35.4485 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -103.9195 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.0468 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 155.5215 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0099 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -169.1119 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 169.1239 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.002 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.2419 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 169.2864 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 57.6874 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -179.2596 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,12) 47.2687 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,20) -64.3303 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 63.9978 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) -69.4739 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,20) 178.9271 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 158.3586 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -86.7897 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,16) 33.7575 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) 56.5039 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,15) 171.3556 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,16) -68.0972 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) -45.0843 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,15) 69.7674 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,16) -169.6855 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0177 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -103.5515 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,19) 109.9926 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 103.5936 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) 0.0598 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,19) -146.3961 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,5) -110.0321 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,11) 146.4342 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,19) -0.0217 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,21) -108.39 calculate D2E/DX2 analytically ! ! D39 D(4,3,20,21) 5.554 calculate D2E/DX2 analytically ! ! D40 D(12,3,20,21) 159.1746 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 57.2729 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,9) 179.2927 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) -63.9746 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -169.256 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) -47.2362 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,16) 69.4965 calculate D2E/DX2 analytically ! ! D47 D(19,4,5,6) -57.6565 calculate D2E/DX2 analytically ! ! D48 D(19,4,5,9) 64.3634 calculate D2E/DX2 analytically ! ! D49 D(19,4,5,16) -178.9039 calculate D2E/DX2 analytically ! ! D50 D(3,4,19,21) -5.5193 calculate D2E/DX2 analytically ! ! D51 D(5,4,19,21) 108.3956 calculate D2E/DX2 analytically ! ! D52 D(11,4,19,21) -159.2089 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -65.0947 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 103.9427 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) -169.0482 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,10) -0.0109 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,1) 35.4066 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,10) -155.556 calculate D2E/DX2 analytically ! ! D59 D(4,5,16,13) 68.133 calculate D2E/DX2 analytically ! ! D60 D(4,5,16,17) -171.314 calculate D2E/DX2 analytically ! ! D61 D(4,5,16,18) -56.4652 calculate D2E/DX2 analytically ! ! D62 D(6,5,16,13) -33.6663 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,17) 86.8867 calculate D2E/DX2 analytically ! ! D64 D(6,5,16,18) -158.2645 calculate D2E/DX2 analytically ! ! D65 D(9,5,16,13) 169.7068 calculate D2E/DX2 analytically ! ! D66 D(9,5,16,17) -69.7401 calculate D2E/DX2 analytically ! ! D67 D(9,5,16,18) 45.1086 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,5) -0.0558 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,17) -119.7106 calculate D2E/DX2 analytically ! ! D70 D(2,13,16,18) 124.9104 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -125.0275 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 115.3177 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) -0.0613 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 119.5905 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -0.0643 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -115.4433 calculate D2E/DX2 analytically ! ! D77 D(4,19,21,20) 8.7517 calculate D2E/DX2 analytically ! ! D78 D(4,19,21,22) 124.6516 calculate D2E/DX2 analytically ! ! D79 D(4,19,21,23) -108.2269 calculate D2E/DX2 analytically ! ! D80 D(3,20,21,19) -8.7644 calculate D2E/DX2 analytically ! ! D81 D(3,20,21,22) -124.6643 calculate D2E/DX2 analytically ! ! D82 D(3,20,21,23) 108.2098 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 0.599924 0.703275 1.452785 2 6 0 0.989838 1.356594 0.291350 3 6 0 -0.622417 0.699901 -0.955520 4 6 0 -0.622530 -0.699429 -0.956155 5 6 0 0.991335 -1.356826 0.290649 6 6 0 0.600632 -0.704660 1.452280 7 1 0 0.137869 1.248212 2.270676 8 1 0 0.835197 2.430011 0.189815 9 1 0 0.837399 -2.430217 0.188102 10 1 0 0.139061 -1.250573 2.269826 11 1 0 -0.294943 -1.413936 -1.686881 12 1 0 -0.295348 1.414748 -1.686228 13 6 0 2.080862 0.771973 -0.573738 14 1 0 2.018762 1.158327 -1.607861 15 1 0 3.054129 1.137549 -0.181218 16 6 0 2.081202 -0.770579 -0.574715 17 1 0 3.055063 -1.136234 -0.183753 18 1 0 2.018164 -1.155643 -1.609277 19 8 0 -1.749113 -1.164313 -0.244309 20 8 0 -1.749367 1.164179 -0.243571 21 6 0 -2.403935 -0.000283 0.328177 22 1 0 -3.449535 -0.000284 -0.004182 23 1 0 -2.237451 -0.000674 1.413336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388449 0.000000 3 C 2.700752 2.141331 0.000000 4 C 3.043840 2.895381 1.399330 0.000000 5 C 2.397453 2.713421 2.896076 2.142721 0.000000 6 C 1.407935 2.397500 3.044034 2.701243 1.388292 7 H 1.086000 2.157621 3.359616 3.844990 3.381588 8 H 2.152223 1.089242 2.535688 3.637528 3.791396 9 H 3.387416 3.791284 3.638210 2.536995 1.089211 10 H 2.167365 3.381643 3.845394 3.360169 2.157499 11 H 3.891127 3.638667 2.260627 1.073217 2.359745 12 H 3.340825 2.359216 1.073273 2.260486 3.639398 13 C 2.510915 1.510130 2.731056 3.101547 2.542837 14 H 3.404075 2.169100 2.758900 3.294298 3.314505 15 H 2.980215 2.128990 3.782601 4.182444 3.271037 16 C 2.911561 2.542835 3.101109 2.731433 1.510083 17 H 3.477033 3.271860 4.182209 3.783133 2.129012 18 H 3.852688 3.313785 3.292888 2.758254 2.169002 19 O 3.447606 3.760818 2.291410 1.411393 2.798803 20 O 2.934148 2.797572 1.411539 2.291413 3.761955 21 C 3.283734 3.655156 2.304765 2.304716 3.656429 22 H 4.360719 4.651504 3.063968 3.063823 4.652790 23 H 2.923662 3.676469 2.951376 2.951392 3.677585 6 7 8 9 10 6 C 0.000000 7 H 2.167402 0.000000 8 H 3.387477 2.492568 0.000000 9 H 2.152150 4.284542 4.860229 0.000000 10 H 1.086025 2.498785 4.284594 2.492551 0.000000 11 H 3.340578 4.789219 4.424379 2.414661 3.983789 12 H 3.891645 3.984031 2.414214 4.424928 4.789886 13 C 2.911404 3.477458 2.209929 3.518611 3.993387 14 H 3.853087 4.311483 2.499929 4.183151 4.936854 15 H 3.475874 3.811640 2.594568 4.216544 4.495371 16 C 2.511004 3.993534 3.518638 2.209827 3.477603 17 H 2.981123 4.496646 4.217281 2.594360 3.812636 18 H 3.403809 4.936402 4.182470 2.499863 4.311320 19 O 2.934450 3.963096 4.448178 2.911964 3.145396 20 O 3.448328 3.144862 2.910348 4.449425 3.964133 21 C 3.284384 3.434066 4.051845 4.053449 3.435121 22 H 4.361339 4.427549 4.929797 4.931465 4.428584 23 H 2.924351 2.817249 4.104436 4.105920 2.818445 11 12 13 14 15 11 H 0.000000 12 H 2.828684 0.000000 13 C 3.414928 2.701327 0.000000 14 H 3.460638 2.329592 1.105684 0.000000 15 H 4.471396 3.682511 1.111290 1.762875 0.000000 16 C 2.701275 3.414543 1.542552 2.189056 2.177700 17 H 3.682262 4.471039 2.177707 2.892579 2.273785 18 H 2.328777 3.459071 2.189058 2.313971 2.893321 19 O 2.063477 3.293041 4.304235 4.631502 5.326695 20 O 3.293201 2.063544 3.864387 4.007508 4.803974 21 C 3.241407 3.241339 4.639314 4.964964 5.598626 22 H 3.844651 3.844540 5.613026 5.815190 6.604820 23 H 3.921988 3.922051 4.815940 5.346612 5.642603 16 17 18 19 20 16 C 0.000000 17 H 1.111288 0.000000 18 H 1.105697 1.762854 0.000000 19 O 3.864648 4.804640 4.006943 0.000000 20 O 4.304208 5.327103 4.630445 2.328492 0.000000 21 C 4.639507 5.599385 4.964226 1.453099 1.453041 22 H 5.613191 6.605484 5.814372 2.074623 2.074573 23 H 4.816208 5.643660 5.346064 2.083343 2.083375 21 22 23 21 C 0.000000 22 H 1.097152 0.000000 23 H 1.097856 1.865075 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 0.599924 0.703275 1.452785 2 6 0 0.989838 1.356594 0.291350 3 6 0 -0.622417 0.699901 -0.955520 4 6 0 -0.622530 -0.699429 -0.956155 5 6 0 0.991335 -1.356826 0.290649 6 6 0 0.600632 -0.704660 1.452280 7 1 0 0.137869 1.248212 2.270676 8 1 0 0.835197 2.430011 0.189815 9 1 0 0.837399 -2.430217 0.188102 10 1 0 0.139061 -1.250573 2.269826 11 1 0 -0.294943 -1.413936 -1.686881 12 1 0 -0.295348 1.414748 -1.686228 13 6 0 2.080862 0.771973 -0.573738 14 1 0 2.018762 1.158327 -1.607861 15 1 0 3.054129 1.137549 -0.181218 16 6 0 2.081202 -0.770579 -0.574715 17 1 0 3.055063 -1.136234 -0.183753 18 1 0 2.018164 -1.155643 -1.609277 19 8 0 -1.749113 -1.164313 -0.244309 20 8 0 -1.749367 1.164179 -0.243571 21 6 0 -2.403935 -0.000283 0.328177 22 1 0 -3.449535 -0.000284 -0.004182 23 1 0 -2.237451 -0.000674 1.413336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533363 1.0814387 0.9942963 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 658.6035199640 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485116679 A.U. after 15 cycles NFock= 15 Conv=0.36D-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= 1.30D-01 1.58D-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= 2.48D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.67D-07 9.34D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.09D-09 4.09D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.73D-13 1.06D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.16D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 391 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 -- -19.16392 -19.16388 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18712 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83718 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63860 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31943 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10109 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18605 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30901 0.31326 0.32775 0.36083 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50621 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 0.65946 Alpha virt. eigenvalues -- 0.68822 0.70221 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81624 0.83722 0.83794 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86488 0.88052 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98252 1.02985 Alpha virt. eigenvalues -- 1.06451 1.08626 1.12203 1.14495 1.14722 Alpha virt. eigenvalues -- 1.19658 1.22464 1.23178 1.24549 1.29743 Alpha virt. eigenvalues -- 1.34487 1.37466 1.43125 1.44010 1.46360 Alpha virt. eigenvalues -- 1.47629 1.48044 1.54390 1.58074 1.63310 Alpha virt. eigenvalues -- 1.65285 1.65739 1.71051 1.72673 1.75632 Alpha virt. eigenvalues -- 1.76377 1.78708 1.85416 1.86718 1.89052 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97111 1.98519 1.99429 Alpha virt. eigenvalues -- 2.01702 2.02783 2.02907 2.07052 2.09494 Alpha virt. eigenvalues -- 2.12025 2.15209 2.17238 2.19873 2.24161 Alpha virt. eigenvalues -- 2.24890 2.28815 2.29747 2.31930 2.32809 Alpha virt. eigenvalues -- 2.36713 2.40699 2.41056 2.44798 2.45851 Alpha virt. eigenvalues -- 2.46219 2.51502 2.54840 2.59469 2.63288 Alpha virt. eigenvalues -- 2.65854 2.68552 2.69543 2.70088 2.73515 Alpha virt. eigenvalues -- 2.75550 2.83977 2.85336 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13299 4.01598 4.11849 4.15138 Alpha virt. eigenvalues -- 4.24723 4.28717 4.39001 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882890 0.527882 -0.021756 -0.036119 -0.040486 0.551377 2 C 0.527882 5.034322 0.159184 -0.012663 -0.023547 -0.040464 3 C -0.021756 0.159184 4.932126 0.471486 -0.012630 -0.036042 4 C -0.036119 -0.012663 0.471486 4.931903 0.159018 -0.021653 5 C -0.040486 -0.023547 -0.012630 0.159018 5.034075 0.528089 6 C 0.551377 -0.040464 -0.036042 -0.021653 0.528089 4.882349 7 H 0.368955 -0.050515 0.000656 0.000524 0.005936 -0.050660 8 H -0.036889 0.361977 -0.014510 0.001641 0.000279 0.006846 9 H 0.006847 0.000277 0.001634 -0.014466 0.361988 -0.036894 10 H -0.050683 0.005937 0.000524 0.000659 -0.050521 0.368949 11 H 0.001388 0.002269 -0.040683 0.367987 -0.034804 0.000164 12 H 0.000175 -0.034875 0.367980 -0.040665 0.002269 0.001385 13 C -0.024934 0.365829 -0.025208 -0.012993 -0.038525 -0.029286 14 H 0.004052 -0.039152 -0.006419 0.000641 0.002025 0.000770 15 H -0.006296 -0.033017 0.002913 0.000493 0.002065 0.002370 16 C -0.029317 -0.038485 -0.012973 -0.025085 0.365968 -0.024941 17 H 0.002362 0.002080 0.000494 0.002908 -0.033037 -0.006283 18 H 0.000772 0.002014 0.000641 -0.006440 -0.039173 0.004047 19 O 0.002965 -0.000170 -0.036309 0.226628 -0.032935 0.003096 20 O 0.003098 -0.033007 0.226573 -0.036304 -0.000163 0.002942 21 C -0.000108 0.000363 -0.053340 -0.053332 0.000365 -0.000114 22 H 0.000463 -0.000134 0.004162 0.004154 -0.000134 0.000461 23 H -0.000766 0.001406 0.003744 0.003753 0.001401 -0.000763 7 8 9 10 11 12 1 C 0.368955 -0.036889 0.006847 -0.050683 0.001388 0.000175 2 C -0.050515 0.361977 0.000277 0.005937 0.002269 -0.034875 3 C 0.000656 -0.014510 0.001634 0.000524 -0.040683 0.367980 4 C 0.000524 0.001641 -0.014466 0.000659 0.367987 -0.040665 5 C 0.005936 0.000279 0.361988 -0.050521 -0.034804 0.002269 6 C -0.050660 0.006846 -0.036894 0.368949 0.000164 0.001385 7 H 0.612689 -0.007362 -0.000140 -0.007235 0.000013 -0.000176 8 H -0.007362 0.607328 -0.000004 -0.000140 -0.000062 -0.000550 9 H -0.000140 -0.000004 0.607346 -0.007366 -0.000540 -0.000062 10 H -0.007235 -0.000140 -0.007366 0.612729 -0.000176 0.000013 11 H 0.000013 -0.000062 -0.000540 -0.000176 0.562631 -0.001619 12 H -0.000176 -0.000550 -0.000062 0.000013 -0.001619 0.562705 13 C 0.005175 -0.051152 0.005494 -0.000132 0.000144 -0.002544 14 H -0.000175 -0.001367 -0.000179 0.000015 -0.000585 0.008625 15 H -0.000024 -0.000897 -0.000119 0.000005 0.000025 -0.000344 16 C -0.000131 0.005493 -0.051182 0.005178 -0.002557 0.000139 17 H 0.000006 -0.000119 -0.000898 -0.000024 -0.000344 0.000025 18 H 0.000015 -0.000179 -0.001363 -0.000175 0.008635 -0.000587 19 O -0.000046 -0.000020 0.001666 0.000092 -0.034810 0.002059 20 O 0.000097 0.001671 -0.000020 -0.000046 0.002058 -0.034806 21 C -0.000236 -0.000118 -0.000118 -0.000234 0.005553 0.005550 22 H -0.000005 0.000001 0.000001 -0.000005 0.000066 0.000066 23 H 0.001129 -0.000006 -0.000006 0.001127 -0.000344 -0.000345 13 14 15 16 17 18 1 C -0.024934 0.004052 -0.006296 -0.029317 0.002362 0.000772 2 C 0.365829 -0.039152 -0.033017 -0.038485 0.002080 0.002014 3 C -0.025208 -0.006419 0.002913 -0.012973 0.000494 0.000641 4 C -0.012993 0.000641 0.000493 -0.025085 0.002908 -0.006440 5 C -0.038525 0.002025 0.002065 0.365968 -0.033037 -0.039173 6 C -0.029286 0.000770 0.002370 -0.024941 -0.006283 0.004047 7 H 0.005175 -0.000175 -0.000024 -0.000131 0.000006 0.000015 8 H -0.051152 -0.001367 -0.000897 0.005493 -0.000119 -0.000179 9 H 0.005494 -0.000179 -0.000119 -0.051182 -0.000898 -0.001363 10 H -0.000132 0.000015 0.000005 0.005178 -0.000024 -0.000175 11 H 0.000144 -0.000585 0.000025 -0.002557 -0.000344 0.008635 12 H -0.002544 0.008625 -0.000344 0.000139 0.000025 -0.000587 13 C 5.086159 0.359019 0.363277 0.334350 -0.035445 -0.030675 14 H 0.359019 0.627239 -0.042670 -0.030684 0.004903 -0.012257 15 H 0.363277 -0.042670 0.608916 -0.035432 -0.011028 0.004907 16 C 0.334350 -0.030684 -0.035432 5.085974 0.363294 0.359017 17 H -0.035445 0.004903 -0.011028 0.363294 0.608959 -0.042694 18 H -0.030675 -0.012257 0.004907 0.359017 -0.042694 0.627304 19 O 0.000258 -0.000005 -0.000001 0.000862 -0.000042 0.000187 20 O 0.000869 0.000186 -0.000042 0.000256 -0.000001 -0.000005 21 C -0.000034 -0.000011 0.000001 -0.000034 0.000001 -0.000011 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 0.000002 -0.000003 19 20 21 22 23 1 C 0.002965 0.003098 -0.000108 0.000463 -0.000766 2 C -0.000170 -0.033007 0.000363 -0.000134 0.001406 3 C -0.036309 0.226573 -0.053340 0.004162 0.003744 4 C 0.226628 -0.036304 -0.053332 0.004154 0.003753 5 C -0.032935 -0.000163 0.000365 -0.000134 0.001401 6 C 0.003096 0.002942 -0.000114 0.000461 -0.000763 7 H -0.000046 0.000097 -0.000236 -0.000005 0.001129 8 H -0.000020 0.001671 -0.000118 0.000001 -0.000006 9 H 0.001666 -0.000020 -0.000118 0.000001 -0.000006 10 H 0.000092 -0.000046 -0.000234 -0.000005 0.001127 11 H -0.034810 0.002058 0.005553 0.000066 -0.000344 12 H 0.002059 -0.034806 0.005550 0.000066 -0.000345 13 C 0.000258 0.000869 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000862 0.000256 -0.000034 0.000005 -0.000039 17 H -0.000042 -0.000001 0.000001 0.000000 0.000002 18 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 19 O 8.234537 -0.040878 0.250608 -0.037533 -0.044661 20 O -0.040878 8.234674 0.250669 -0.037545 -0.044663 21 C 0.250608 0.250669 4.669261 0.355664 0.361527 22 H -0.037533 -0.037545 0.355664 0.620071 -0.059680 23 H -0.044661 -0.044663 0.361527 -0.059680 0.626102 Mulliken charges: 1 1 C -0.105872 2 C -0.157513 3 C 0.087754 4 C 0.087928 5 C -0.157526 6 C -0.105747 7 H 0.121509 8 H 0.128138 9 H 0.128102 10 H 0.121508 11 H 0.165590 12 H 0.165582 13 C -0.269612 14 H 0.126031 15 H 0.144894 16 C -0.269677 17 H 0.144882 18 H 0.126024 19 O -0.495549 20 O -0.495614 21 C 0.208126 22 H 0.149916 23 H 0.151124 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015638 2 C -0.029375 3 C 0.253336 4 C 0.253518 5 C -0.029423 6 C 0.015761 13 C 0.001313 16 C 0.001229 19 O -0.495549 20 O -0.495614 21 C 0.509166 APT charges: 1 1 C -0.497493 2 C -0.482186 3 C -0.353786 4 C -0.353709 5 C -0.482139 6 C -0.497338 7 H 0.489199 8 H 0.466532 9 H 0.466568 10 H 0.489244 11 H 0.483196 12 H 0.483241 13 C -0.945945 14 H 0.407896 15 H 0.558071 16 C -0.945849 17 H 0.558234 18 H 0.407613 19 O -0.332897 20 O -0.333138 21 C -0.524132 22 H 0.634398 23 H 0.304420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008294 2 C -0.015654 3 C 0.129455 4 C 0.129487 5 C -0.015570 6 C -0.008094 13 C 0.020022 16 C 0.019998 19 O -0.332897 20 O -0.333138 21 C 0.414686 Electronic spatial extent (au): = 1410.8942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4382 Y= 0.0000 Z= -0.6644 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6254 YY= -66.2820 ZZ= -62.7804 XY= 0.0018 XZ= -3.8741 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0628 YY= -1.7194 ZZ= 1.7822 XY= 0.0018 XZ= -3.8741 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3723 YYY= 0.0008 ZZZ= -3.1511 XYY= 4.3886 XXY= -0.0060 XXZ= 2.3027 XZZ= -9.8002 YZZ= -0.0037 YYZ= -2.9587 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6876 YYYY= -455.1755 ZZZZ= -374.2116 XXXY= 0.0199 XXXZ= -9.5892 YYYX= -0.0081 YYYZ= -0.0022 ZZZX= -10.5888 ZZZY= -0.0013 XXYY= -266.3773 XXZZ= -239.5886 YYZZ= -133.3018 XXYZ= 0.0010 YYXZ= -2.6230 ZZXY= 0.0017 N-N= 6.586035199640D+02 E-N=-2.482276038075D+03 KE= 4.957890420932D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 -0.016 173.593 16.425 0.025 165.685 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 0.005005137 -0.015214399 0.013646664 2 6 -0.011020698 -0.001684043 -0.018216062 3 6 -0.004293095 0.014664765 0.020480458 4 6 -0.004301912 -0.014656834 0.020474242 5 6 -0.011013924 0.001654495 -0.018284177 6 6 0.004952573 0.015256544 0.013720560 7 1 -0.001482392 0.000388297 -0.000134358 8 1 0.001647957 0.000140408 0.003608070 9 1 0.001642129 -0.000162236 0.003612215 10 1 -0.001474430 -0.000387924 -0.000144699 11 1 -0.000363294 0.003912533 -0.011773536 12 1 -0.000370097 -0.003923923 -0.011757122 13 6 0.014050201 0.008934566 -0.000077905 14 1 -0.000770279 0.000220902 0.004951031 15 1 -0.005672273 -0.002514584 -0.003757350 16 6 0.014046481 -0.008918766 -0.000118971 17 1 -0.005669827 0.002518705 -0.003748266 18 1 -0.000758350 -0.000229456 0.004955783 19 8 -0.003987146 0.018071044 -0.000457857 20 8 -0.003987589 -0.018079766 -0.000480946 21 6 0.022882052 0.000014186 -0.021303543 22 1 -0.000563331 -0.000004189 0.007630853 23 1 -0.008497896 -0.000000326 -0.002825082 ------------------------------------------------------------------- Cartesian Forces: Max 0.022882052 RMS 0.009296832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481409 RMS 0.003590824 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 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08527 0.09268 0.09515 Eigenvalues --- 0.09587 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11896 0.12701 0.14579 0.18653 0.19124 Eigenvalues --- 0.23560 0.25506 0.25893 0.26150 0.28653 Eigenvalues --- 0.29814 0.29992 0.30414 0.31514 0.31910 Eigenvalues --- 0.32179 0.32741 0.33971 0.35268 0.35275 Eigenvalues --- 0.35974 0.36064 0.37417 0.38792 0.39129 Eigenvalues --- 0.41540 0.41731 0.43880 Eigenvectors required to have negative eigenvalues: R4 R10 D34 D36 D40 1 0.55211 0.55162 -0.18633 0.18632 0.14240 D52 R7 D3 D57 D6 1 -0.14229 -0.13194 0.12189 -0.12181 0.12043 RFO step: Lambda0=4.218549885D-03 Lambda=-1.19701336D-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)= 0.03930314 RMS(Int)= 0.00049645 Iteration 2 RMS(Cart)= 0.00048842 RMS(Int)= 0.00016092 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62379 0.01186 0.00000 -0.00463 -0.00477 2.61902 R2 2.66061 -0.01156 0.00000 0.00281 0.00252 2.66313 R3 2.05224 0.00072 0.00000 0.00194 0.00194 2.05418 R4 4.04653 0.00084 0.00000 0.18385 0.18397 4.23050 R5 2.05837 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R6 2.85373 0.00361 0.00000 0.00561 0.00556 2.85930 R7 2.64435 0.00249 0.00000 -0.02289 -0.02273 2.62162 R8 2.02819 0.00528 0.00000 0.00883 0.00883 2.03702 R9 2.66742 -0.00894 0.00000 -0.03083 -0.03091 2.63651 R10 4.04915 0.00083 0.00000 0.18337 0.18349 4.23264 R11 2.02809 0.00530 0.00000 0.00888 0.00888 2.03696 R12 2.66715 -0.00893 0.00000 -0.03074 -0.03082 2.63633 R13 2.62349 0.01193 0.00000 -0.00446 -0.00460 2.61889 R14 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R15 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R16 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R17 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07928 R18 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R19 2.91500 0.00339 0.00000 0.01879 0.01867 2.93367 R20 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R21 2.08947 -0.00451 0.00000 -0.01017 -0.01017 2.07930 R22 2.74596 -0.01548 0.00000 -0.04370 -0.04350 2.70246 R23 2.74585 -0.01548 0.00000 -0.04368 -0.04348 2.70237 R24 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06020 -0.00029 0.00000 0.00496 0.00480 2.06500 A2 2.10989 -0.00011 0.00000 -0.00747 -0.00756 2.10233 A3 2.09702 0.00014 0.00000 -0.00219 -0.00231 2.09471 A4 1.70252 0.00253 0.00000 0.00319 0.00320 1.70572 A5 2.09648 -0.00077 0.00000 -0.00751 -0.00765 2.08883 A6 2.09430 0.00006 0.00000 0.00590 0.00605 2.10035 A7 1.71232 0.00001 0.00000 0.00301 0.00320 1.71552 A8 1.66260 0.00102 0.00000 -0.01269 -0.01286 1.64974 A9 2.01604 -0.00079 0.00000 0.00427 0.00426 2.02030 A10 1.88284 -0.00061 0.00000 -0.00890 -0.00868 1.87415 A11 1.53352 0.00226 0.00000 0.00127 0.00043 1.53395 A12 1.77885 0.00558 0.00000 0.01671 0.01662 1.79547 A13 2.29931 -0.00319 0.00000 -0.03806 -0.03815 2.26116 A14 1.90613 -0.00306 0.00000 -0.00135 -0.00143 1.90469 A15 1.94724 0.00302 0.00000 0.03835 0.03848 1.98573 A16 1.88229 -0.00062 0.00000 -0.00882 -0.00861 1.87368 A17 2.29969 -0.00319 0.00000 -0.03815 -0.03823 2.26146 A18 1.90627 -0.00306 0.00000 -0.00137 -0.00146 1.90481 A19 1.53281 0.00226 0.00000 0.00136 0.00052 1.53334 A20 1.77896 0.00558 0.00000 0.01673 0.01664 1.79560 A21 1.94739 0.00302 0.00000 0.03835 0.03847 1.98587 A22 1.70196 0.00252 0.00000 0.00326 0.00328 1.70523 A23 1.71239 0.00001 0.00000 0.00309 0.00327 1.71566 A24 1.66196 0.00103 0.00000 -0.01259 -0.01276 1.64920 A25 2.09664 -0.00076 0.00000 -0.00758 -0.00772 2.08892 A26 2.09467 0.00005 0.00000 0.00582 0.00597 2.10064 A27 2.01599 -0.00078 0.00000 0.00431 0.00430 2.02029 A28 2.06032 -0.00030 0.00000 0.00495 0.00479 2.06511 A29 2.09692 0.00015 0.00000 -0.00214 -0.00225 2.09467 A30 2.10989 -0.00011 0.00000 -0.00752 -0.00760 2.10229 A31 1.93899 -0.00149 0.00000 -0.00835 -0.00828 1.93071 A32 1.87868 0.00169 0.00000 0.00318 0.00324 1.88192 A33 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96838 A34 1.83858 -0.00054 0.00000 -0.00057 -0.00060 1.83798 A35 1.92714 0.00171 0.00000 0.00916 0.00915 1.93629 A36 1.90604 0.00023 0.00000 -0.00329 -0.00315 1.90288 A37 1.96893 -0.00151 0.00000 -0.00034 -0.00054 1.96839 A38 1.87877 0.00170 0.00000 0.00321 0.00327 1.88204 A39 1.93890 -0.00149 0.00000 -0.00833 -0.00826 1.93064 A40 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A41 1.92712 0.00172 0.00000 0.00919 0.00918 1.93631 A42 1.83853 -0.00055 0.00000 -0.00059 -0.00061 1.83792 A43 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86695 A44 1.86976 0.00119 0.00000 -0.00280 -0.00281 1.86695 A45 1.85870 0.00364 0.00000 0.01217 0.01208 1.87078 A46 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A47 1.89737 0.00171 0.00000 0.01534 0.01504 1.91241 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A49 1.89748 0.00171 0.00000 0.01533 0.01502 1.91250 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07370 1.95709 D1 1.13639 -0.00079 0.00000 0.00658 0.00637 1.14276 D2 2.95095 0.00061 0.00000 0.01007 0.01002 2.96096 D3 -0.61869 -0.00355 0.00000 0.01817 0.01813 -0.60056 D4 -1.81374 0.00074 0.00000 0.03449 0.03433 -1.77941 D5 0.00082 0.00214 0.00000 0.03798 0.03797 0.03879 D6 2.71436 -0.00202 0.00000 0.04608 0.04609 2.76045 D7 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00010 D8 -2.95156 0.00154 0.00000 0.02825 0.02837 -2.92319 D9 2.95177 -0.00154 0.00000 -0.02838 -0.02850 2.92326 D10 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 -0.99906 0.00062 0.00000 0.00378 0.00368 -0.99538 D12 2.95461 0.00331 0.00000 0.04668 0.04663 3.00123 D13 1.00683 -0.00050 0.00000 0.00645 0.00621 1.01305 D14 -3.12867 0.00079 0.00000 0.01005 0.01004 -3.11863 D15 0.82499 0.00347 0.00000 0.05294 0.05299 0.87798 D16 -1.12278 -0.00034 0.00000 0.01272 0.01257 -1.11020 D17 1.11697 0.00138 0.00000 0.00776 0.00777 1.12474 D18 -1.21255 0.00406 0.00000 0.05065 0.05072 -1.16183 D19 3.12287 0.00025 0.00000 0.01042 0.01030 3.13317 D20 2.76388 0.00298 0.00000 -0.01346 -0.01350 2.75038 D21 -1.51477 0.00251 0.00000 -0.01674 -0.01674 -1.53151 D22 0.58918 0.00302 0.00000 -0.01888 -0.01880 0.57038 D23 0.98618 -0.00062 0.00000 -0.01074 -0.01066 0.97552 D24 2.99072 -0.00109 0.00000 -0.01402 -0.01390 2.97682 D25 -1.18852 -0.00059 0.00000 -0.01616 -0.01596 -1.20448 D26 -0.78687 -0.00100 0.00000 -0.00853 -0.00853 -0.79540 D27 1.21767 -0.00147 0.00000 -0.01181 -0.01177 1.20590 D28 -2.96157 -0.00097 0.00000 -0.01395 -0.01383 -2.97540 D29 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00032 D30 -1.80731 -0.00091 0.00000 0.02764 0.02731 -1.78000 D31 1.91973 0.00472 0.00000 0.01441 0.01436 1.93409 D32 1.80805 0.00091 0.00000 -0.02790 -0.02757 1.78048 D33 0.00104 0.00000 0.00000 -0.00024 -0.00024 0.00080 D34 -2.55509 0.00564 0.00000 -0.01348 -0.01320 -2.56829 D35 -1.92042 -0.00473 0.00000 -0.01439 -0.01434 -1.93476 D36 2.55576 -0.00564 0.00000 0.01327 0.01299 2.56875 D37 -0.00038 -0.00001 0.00000 0.00003 0.00003 -0.00035 D38 -1.89176 -0.00059 0.00000 -0.01090 -0.01098 -1.90274 D39 0.09694 0.00019 0.00000 -0.01351 -0.01341 0.08352 D40 2.77812 -0.00602 0.00000 -0.02780 -0.02788 2.75024 D41 0.99960 -0.00064 0.00000 -0.00379 -0.00368 0.99592 D42 3.12925 -0.00079 0.00000 -0.01009 -0.01008 3.11917 D43 -1.11657 -0.00138 0.00000 -0.00773 -0.00774 -1.12430 D44 -2.95408 -0.00332 0.00000 -0.04669 -0.04664 -3.00072 D45 -0.82443 -0.00347 0.00000 -0.05299 -0.05304 -0.87746 D46 1.21294 -0.00406 0.00000 -0.05063 -0.05069 1.16225 D47 -1.00629 0.00049 0.00000 -0.00646 -0.00623 -1.01252 D48 1.12335 0.00034 0.00000 -0.01276 -0.01262 1.11073 D49 -3.12246 -0.00025 0.00000 -0.01040 -0.01028 -3.13274 D50 -0.09633 -0.00018 0.00000 0.01346 0.01336 -0.08297 D51 1.89186 0.00059 0.00000 0.01093 0.01101 1.90287 D52 -2.77872 0.00602 0.00000 0.02793 0.02802 -2.75070 D53 -1.13612 0.00078 0.00000 -0.00660 -0.00639 -1.14251 D54 1.81414 -0.00074 0.00000 -0.03451 -0.03435 1.77979 D55 -2.95045 -0.00061 0.00000 -0.01021 -0.01016 -2.96061 D56 -0.00019 -0.00213 0.00000 -0.03812 -0.03812 -0.03831 D57 0.61796 0.00355 0.00000 -0.01806 -0.01802 0.59994 D58 -2.71496 0.00202 0.00000 -0.04597 -0.04598 -2.76094 D59 1.18915 0.00059 0.00000 0.01620 0.01600 1.20515 D60 -2.98999 0.00109 0.00000 0.01403 0.01392 -2.97607 D61 -0.98550 0.00062 0.00000 0.01076 0.01068 -0.97482 D62 -0.58759 -0.00301 0.00000 0.01880 0.01872 -0.56887 D63 1.51646 -0.00251 0.00000 0.01663 0.01664 1.53309 D64 -2.76224 -0.00298 0.00000 0.01336 0.01340 -2.74884 D65 2.96194 0.00097 0.00000 0.01413 0.01401 2.97595 D66 -1.21720 0.00147 0.00000 0.01196 0.01193 -1.20527 D67 0.78729 0.00100 0.00000 0.00869 0.00869 0.79598 D68 -0.00097 0.00000 0.00000 0.00006 0.00006 -0.00092 D69 -2.08934 -0.00132 0.00000 -0.00151 -0.00155 -2.09090 D70 2.18010 -0.00176 0.00000 -0.00407 -0.00414 2.17596 D71 -2.18214 0.00176 0.00000 0.00419 0.00427 -2.17788 D72 2.01267 0.00044 0.00000 0.00262 0.00266 2.01533 D73 -0.00107 0.00000 0.00000 0.00007 0.00007 -0.00100 D74 2.08725 0.00132 0.00000 0.00163 0.00167 2.08892 D75 -0.00112 0.00000 0.00000 0.00006 0.00006 -0.00106 D76 -2.01487 -0.00044 0.00000 -0.00249 -0.00253 -2.01739 D77 0.15275 0.00083 0.00000 -0.02009 -0.02010 0.13265 D78 2.17558 0.00393 0.00000 0.01702 0.01730 2.19288 D79 -1.88892 -0.00396 0.00000 -0.05223 -0.05245 -1.94137 D80 -0.15297 -0.00084 0.00000 0.02011 0.02011 -0.13285 D81 -2.17580 -0.00393 0.00000 -0.01700 -0.01728 -2.19308 D82 1.88862 0.00396 0.00000 0.05226 0.05248 1.94110 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190897 0.001800 NO RMS Displacement 0.039259 0.001200 NO Predicted change in Energy=-4.003974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656351 0.703976 1.485921 2 6 0 1.031548 1.361970 0.325293 3 6 0 -0.672366 0.693852 -0.963892 4 6 0 -0.672441 -0.693450 -0.964475 5 6 0 1.032930 -1.362168 0.324443 6 6 0 0.657025 -0.705293 1.485396 7 1 0 0.179231 1.247256 2.297605 8 1 0 0.879575 2.436906 0.241754 9 1 0 0.881687 -2.437126 0.239988 10 1 0 0.180430 -1.249599 2.296712 11 1 0 -0.319766 -1.379838 -1.717066 12 1 0 -0.320124 1.380604 -1.716394 13 6 0 2.098307 0.776924 -0.574229 14 1 0 2.001542 1.170845 -1.597040 15 1 0 3.076425 1.136167 -0.215407 16 6 0 2.098615 -0.775508 -0.575261 17 1 0 3.077257 -1.134838 -0.217955 18 1 0 2.000981 -1.168130 -1.598498 19 8 0 -1.789216 -1.151049 -0.264704 20 8 0 -1.789457 1.150859 -0.264048 21 6 0 -2.441698 -0.000289 0.278571 22 1 0 -3.493567 -0.000308 -0.037656 23 1 0 -2.338469 -0.000645 1.370530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385924 0.000000 3 C 2.786965 2.238684 0.000000 4 C 3.118161 2.965103 1.387302 0.000000 5 C 2.399957 2.724139 2.965647 2.239818 0.000000 6 C 1.409270 2.399934 3.118317 2.787380 1.385857 7 H 1.087026 2.151654 3.415968 3.890096 3.381014 8 H 2.144953 1.088835 2.626850 3.696332 3.803067 9 H 3.386687 3.803008 3.696949 2.628013 1.088826 10 H 2.168026 3.381004 3.890476 3.416435 2.151574 11 H 3.943883 3.676247 2.234231 1.077915 2.449053 12 H 3.415574 2.448643 1.077943 2.234102 3.676761 13 C 2.515707 1.513075 2.799173 3.160908 2.553107 14 H 3.395903 2.161662 2.788940 3.320531 3.323622 15 H 2.989660 2.127173 3.848286 4.238231 3.272458 16 C 2.918470 2.553124 3.160441 2.799459 1.513050 17 H 3.484999 3.273239 4.237948 3.848682 2.127239 18 H 3.850513 3.322977 3.319109 2.788278 2.161592 19 O 3.533639 3.823621 2.267130 1.395085 2.890705 20 O 3.040406 2.889630 1.395180 2.267112 3.824590 21 C 3.398763 3.731136 2.270701 2.270662 3.732273 22 H 4.476507 4.739641 3.049417 3.049293 4.740776 23 H 3.078758 3.782361 2.950890 2.950911 3.783435 6 7 8 9 10 6 C 0.000000 7 H 2.168044 0.000000 8 H 3.386678 2.476342 0.000000 9 H 2.144938 4.278071 4.874033 0.000000 10 H 1.087035 2.496855 4.278080 2.476307 0.000000 11 H 3.415390 4.823712 4.454540 2.528123 4.046921 12 H 3.944267 4.047138 2.527726 4.454979 4.824265 13 C 2.918273 3.485899 2.215102 3.531746 4.003418 14 H 3.850848 4.300571 2.498577 4.200739 4.933184 15 H 3.483848 3.836835 2.593660 4.218137 4.515463 16 C 2.515833 4.003618 3.531738 2.215066 3.486032 17 H 2.990558 4.516743 4.218827 2.593490 3.837750 18 H 3.395709 4.932796 4.200043 2.498640 4.300431 19 O 3.040665 4.023938 4.500263 3.007064 3.232657 20 O 3.534278 3.232195 3.005575 4.501410 4.024939 21 C 3.399344 3.535836 4.119725 4.121232 3.536838 22 H 4.477064 4.527615 5.014225 5.015777 4.528604 23 H 3.079401 2.958976 4.191849 4.193325 2.960161 11 12 13 14 15 11 H 0.000000 12 H 2.760442 0.000000 13 C 3.435808 2.741857 0.000000 14 H 3.450922 2.334176 1.100309 0.000000 15 H 4.485462 3.721459 1.102054 1.750853 0.000000 16 C 2.741806 3.435302 1.552433 2.200397 2.177179 17 H 3.721172 4.484971 2.177179 2.893997 2.271007 18 H 2.333398 3.449271 2.200417 2.338975 2.894702 19 O 2.078697 3.267246 4.350371 4.640707 5.376639 20 O 3.267366 2.078709 3.918003 4.018574 4.866147 21 C 3.223091 3.223015 4.684334 4.963049 5.655549 22 H 3.846626 3.846533 5.671072 5.830909 6.669930 23 H 3.938348 3.938358 4.906291 5.386516 5.755746 16 17 18 19 20 16 C 0.000000 17 H 1.102056 0.000000 18 H 1.100318 1.750822 0.000000 19 O 3.918253 4.866725 4.018071 0.000000 20 O 4.350269 5.376936 4.639600 2.301908 0.000000 21 C 4.684489 5.656201 4.962322 1.430080 1.430034 22 H 5.671195 6.670487 5.830103 2.068953 2.068920 23 H 4.906550 5.756715 5.385999 2.073427 2.073456 21 22 23 21 C 0.000000 22 H 1.098374 0.000000 23 H 1.096828 1.821328 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 0.699935 0.704090 1.465775 2 6 0 1.041641 1.361971 0.294787 3 6 0 -0.698634 0.693788 -0.944841 4 6 0 -0.698762 -0.693514 -0.945299 5 6 0 1.042929 -1.362167 0.294138 6 6 0 0.700558 -0.705180 1.465355 7 1 0 0.246353 1.247453 2.290787 8 1 0 0.887357 2.436904 0.215555 9 1 0 0.889294 -2.437128 0.214159 10 1 0 0.247461 -1.249401 2.290081 11 1 0 -0.367877 -1.379978 -1.707653 12 1 0 -0.368145 1.380464 -1.707215 13 6 0 2.082095 0.776817 -0.634969 14 1 0 1.955987 1.170651 -1.654611 15 1 0 3.070129 1.136063 -0.304435 16 6 0 2.082333 -0.775616 -0.635871 17 1 0 3.070830 -1.134942 -0.306805 18 1 0 1.955324 -1.168324 -1.655846 19 8 0 -1.794977 -1.151020 -0.213684 20 8 0 -1.795140 1.150888 -0.213224 21 6 0 -2.431548 -0.000195 0.348016 22 1 0 -3.492070 -0.000211 0.062148 23 1 0 -2.296982 -0.000457 1.436557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376358 1.0404516 0.9659805 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 653.9167608376 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000046 -0.013857 0.000012 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121830 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.002937979 -0.004697486 0.004921777 2 6 -0.004614751 -0.000736795 -0.006790994 3 6 -0.000441788 0.006645543 0.006953237 4 6 -0.000432467 -0.006646910 0.006957221 5 6 -0.004622558 0.000732589 -0.006817228 6 6 0.002924826 0.004708139 0.004941663 7 1 -0.000909444 0.000056676 -0.000290949 8 1 0.000903601 0.000167641 0.001924956 9 1 0.000903290 -0.000174211 0.001928546 10 1 -0.000906307 -0.000057193 -0.000293420 11 1 -0.000163281 0.002435766 -0.004639621 12 1 -0.000159615 -0.002438203 -0.004633010 13 6 0.004725477 0.002885344 0.000226248 14 1 -0.000435133 0.000034832 0.001383217 15 1 -0.001480225 -0.000606675 -0.001114522 16 6 0.004723231 -0.002880950 0.000214899 17 1 -0.001480014 0.000607940 -0.001110819 18 1 -0.000429847 -0.000037384 0.001384511 19 8 -0.001786988 0.004431565 -0.000185381 20 8 -0.001790557 -0.004432822 -0.000190646 21 6 0.005966486 0.000003814 -0.006590243 22 1 -0.000466161 -0.000001151 0.002491420 23 1 -0.002965755 -0.000000069 -0.000670860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006957221 RMS 0.003210854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894144 RMS 0.001175093 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 --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10090 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12698 0.14576 0.18650 0.19103 Eigenvalues --- 0.23558 0.25518 0.25893 0.26143 0.28657 Eigenvalues --- 0.29813 0.29990 0.30415 0.31514 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35268 0.35275 Eigenvalues --- 0.35974 0.36066 0.37512 0.38792 0.39128 Eigenvalues --- 0.41538 0.41747 0.43861 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D40 1 0.55926 0.55881 0.17959 -0.17957 0.14577 D52 R7 D3 D57 D6 1 -0.14569 -0.12718 0.11966 -0.11959 0.11608 RFO step: Lambda0=5.916221802D-04 Lambda=-2.36988276D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505390 RMS(Int)= 0.00048810 Iteration 2 RMS(Cart)= 0.00053728 RMS(Int)= 0.00009797 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61902 0.00388 0.00000 -0.00458 -0.00463 2.61439 R2 2.66313 -0.00349 0.00000 0.00359 0.00348 2.66662 R3 2.05418 0.00021 0.00000 0.00082 0.00082 2.05500 R4 4.23050 0.00085 0.00000 0.11147 0.11151 4.34201 R5 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 2.85930 0.00122 0.00000 0.00294 0.00294 2.86223 R7 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R8 2.03702 0.00163 0.00000 0.00457 0.00457 2.04158 R9 2.63651 -0.00146 0.00000 -0.01148 -0.01149 2.62502 R10 4.23264 0.00085 0.00000 0.10986 0.10990 4.34254 R11 2.03696 0.00163 0.00000 0.00462 0.00462 2.04158 R12 2.63633 -0.00147 0.00000 -0.01131 -0.01132 2.62500 R13 2.61889 0.00389 0.00000 -0.00444 -0.00449 2.61440 R14 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R15 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R16 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R17 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07545 R18 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R19 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R20 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R21 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07547 R22 2.70246 -0.00359 0.00000 -0.01193 -0.01189 2.69057 R23 2.70237 -0.00360 0.00000 -0.01185 -0.01181 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 2.07343 A1 2.06500 -0.00011 0.00000 0.00321 0.00315 2.06815 A2 2.10233 -0.00008 0.00000 -0.00572 -0.00589 2.09645 A3 2.09471 0.00005 0.00000 -0.00335 -0.00354 2.09117 A4 1.70572 0.00113 0.00000 0.00227 0.00230 1.70802 A5 2.08883 -0.00032 0.00000 -0.00965 -0.00975 2.07909 A6 2.10035 -0.00010 0.00000 0.00318 0.00324 2.10359 A7 1.71552 0.00006 0.00000 0.01316 0.01325 1.72877 A8 1.64974 0.00032 0.00000 -0.00925 -0.00934 1.64041 A9 2.02030 -0.00020 0.00000 0.00409 0.00412 2.02442 A10 1.87415 -0.00034 0.00000 -0.00541 -0.00534 1.86881 A11 1.53395 0.00095 0.00000 0.01002 0.00965 1.54360 A12 1.79547 0.00236 0.00000 0.01200 0.01199 1.80747 A13 2.26116 -0.00151 0.00000 -0.03776 -0.03772 2.22344 A14 1.90469 -0.00104 0.00000 0.00234 0.00222 1.90691 A15 1.98573 0.00117 0.00000 0.02807 0.02802 2.01375 A16 1.87368 -0.00034 0.00000 -0.00504 -0.00496 1.86872 A17 2.26146 -0.00151 0.00000 -0.03804 -0.03800 2.22346 A18 1.90481 -0.00104 0.00000 0.00222 0.00208 1.90690 A19 1.53334 0.00095 0.00000 0.01050 0.01015 1.54348 A20 1.79560 0.00236 0.00000 0.01207 0.01207 1.80768 A21 1.98587 0.00117 0.00000 0.02797 0.02790 2.01377 A22 1.70523 0.00112 0.00000 0.00260 0.00263 1.70786 A23 1.71566 0.00006 0.00000 0.01323 0.01332 1.72898 A24 1.64920 0.00032 0.00000 -0.00895 -0.00904 1.64016 A25 2.08892 -0.00032 0.00000 -0.00974 -0.00985 2.07907 A26 2.10064 -0.00011 0.00000 0.00303 0.00309 2.10372 A27 2.02029 -0.00020 0.00000 0.00407 0.00410 2.02439 A28 2.06511 -0.00011 0.00000 0.00313 0.00307 2.06818 A29 2.09467 0.00005 0.00000 -0.00330 -0.00349 2.09117 A30 2.10229 -0.00008 0.00000 -0.00571 -0.00588 2.09641 A31 1.93071 -0.00058 0.00000 -0.00581 -0.00578 1.92494 A32 1.88192 0.00060 0.00000 0.00303 0.00305 1.88497 A33 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96857 A34 1.83798 -0.00014 0.00000 0.00028 0.00027 1.83825 A35 1.93629 0.00054 0.00000 0.00177 0.00178 1.93806 A36 1.90288 0.00005 0.00000 0.00061 0.00065 1.90353 A37 1.96839 -0.00044 0.00000 0.00025 0.00017 1.96855 A38 1.88204 0.00060 0.00000 0.00300 0.00302 1.88506 A39 1.93064 -0.00058 0.00000 -0.00579 -0.00576 1.92487 A40 1.90288 0.00005 0.00000 0.00063 0.00066 1.90355 A41 1.93631 0.00055 0.00000 0.00177 0.00177 1.93808 A42 1.83792 -0.00014 0.00000 0.00030 0.00029 1.83821 A43 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A44 1.86695 0.00056 0.00000 -0.00232 -0.00277 1.86418 A45 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90451 0.00032 0.00000 0.00997 0.00992 1.91442 A47 1.91241 0.00062 0.00000 0.00446 0.00450 1.91691 A48 1.90452 0.00032 0.00000 0.00996 0.00991 1.91442 A49 1.91250 0.00062 0.00000 0.00439 0.00442 1.91693 A50 1.95709 -0.00267 0.00000 -0.03498 -0.03497 1.92212 D1 1.14276 -0.00029 0.00000 0.00341 0.00332 1.14609 D2 2.96096 0.00040 0.00000 0.01768 0.01762 2.97858 D3 -0.60056 -0.00134 0.00000 0.01219 0.01218 -0.58838 D4 -1.77941 0.00043 0.00000 0.03378 0.03372 -1.74569 D5 0.03879 0.00112 0.00000 0.04806 0.04802 0.08681 D6 2.76045 -0.00062 0.00000 0.04257 0.04258 2.80303 D7 0.00010 0.00000 0.00000 -0.00022 -0.00022 -0.00011 D8 -2.92319 0.00073 0.00000 0.03048 0.03054 -2.89265 D9 2.92326 -0.00073 0.00000 -0.03077 -0.03083 2.89244 D10 -0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D11 -0.99538 0.00027 0.00000 0.00270 0.00267 -0.99271 D12 3.00123 0.00161 0.00000 0.04053 0.04052 3.04176 D13 1.01305 0.00004 0.00000 0.00861 0.00843 1.02148 D14 -3.11863 0.00030 0.00000 0.00888 0.00886 -3.10977 D15 0.87798 0.00164 0.00000 0.04671 0.04672 0.92470 D16 -1.11020 0.00007 0.00000 0.01479 0.01463 -1.09558 D17 1.12474 0.00043 0.00000 0.00444 0.00446 1.12920 D18 -1.16183 0.00176 0.00000 0.04227 0.04231 -1.11952 D19 3.13317 0.00020 0.00000 0.01034 0.01022 -3.13980 D20 2.75038 0.00111 0.00000 -0.01444 -0.01444 2.73594 D21 -1.53151 0.00098 0.00000 -0.01547 -0.01546 -1.54697 D22 0.57038 0.00117 0.00000 -0.01249 -0.01247 0.55791 D23 0.97552 -0.00039 0.00000 -0.01208 -0.01205 0.96347 D24 2.97682 -0.00052 0.00000 -0.01310 -0.01307 2.96375 D25 -1.20448 -0.00033 0.00000 -0.01012 -0.01007 -1.21455 D26 -0.79540 -0.00059 0.00000 -0.02290 -0.02292 -0.81832 D27 1.20590 -0.00072 0.00000 -0.02393 -0.02394 1.18196 D28 -2.97540 -0.00053 0.00000 -0.02095 -0.02094 -2.99634 D29 -0.00032 0.00000 0.00000 0.00004 0.00004 -0.00028 D30 -1.78000 -0.00026 0.00000 0.00887 0.00883 -1.77117 D31 1.93409 0.00208 0.00000 0.01257 0.01254 1.94663 D32 1.78048 0.00026 0.00000 -0.00970 -0.00965 1.77084 D33 0.00080 0.00000 0.00000 -0.00087 -0.00086 -0.00006 D34 -2.56829 0.00234 0.00000 0.00283 0.00285 -2.56544 D35 -1.93476 -0.00208 0.00000 -0.01228 -0.01225 -1.94701 D36 2.56875 -0.00234 0.00000 -0.00345 -0.00346 2.56529 D37 -0.00035 0.00000 0.00000 0.00025 0.00025 -0.00010 D38 -1.90274 -0.00032 0.00000 -0.03271 -0.03268 -1.93542 D39 0.08352 0.00001 0.00000 -0.03213 -0.03202 0.05150 D40 2.75024 -0.00275 0.00000 -0.05657 -0.05682 2.69342 D41 0.99592 -0.00028 0.00000 -0.00277 -0.00273 0.99318 D42 3.11917 -0.00031 0.00000 -0.00896 -0.00894 3.11023 D43 -1.12430 -0.00043 0.00000 -0.00447 -0.00448 -1.12879 D44 -3.00072 -0.00161 0.00000 -0.04062 -0.04062 -3.04134 D45 -0.87746 -0.00164 0.00000 -0.04681 -0.04682 -0.92429 D46 1.16225 -0.00176 0.00000 -0.04233 -0.04237 1.11988 D47 -1.01252 -0.00004 0.00000 -0.00870 -0.00853 -1.02105 D48 1.11073 -0.00007 0.00000 -0.01489 -0.01473 1.09600 D49 -3.13274 -0.00019 0.00000 -0.01041 -0.01028 3.14017 D50 -0.08297 -0.00001 0.00000 0.03173 0.03162 -0.05135 D51 1.90287 0.00032 0.00000 0.03271 0.03269 1.93556 D52 -2.75070 0.00275 0.00000 0.05712 0.05740 -2.69330 D53 -1.14251 0.00029 0.00000 -0.00346 -0.00338 -1.14589 D54 1.77979 -0.00043 0.00000 -0.03398 -0.03392 1.74587 D55 -2.96061 -0.00040 0.00000 -0.01800 -0.01793 -2.97854 D56 -0.03831 -0.00112 0.00000 -0.04852 -0.04847 -0.08677 D57 0.59994 0.00134 0.00000 -0.01173 -0.01172 0.58822 D58 -2.76094 0.00062 0.00000 -0.04224 -0.04225 -2.80320 D59 1.20515 0.00033 0.00000 0.01010 0.01005 1.21519 D60 -2.97607 0.00052 0.00000 0.01307 0.01303 -2.96304 D61 -0.97482 0.00039 0.00000 0.01206 0.01203 -0.96279 D62 -0.56887 -0.00117 0.00000 0.01193 0.01191 -0.55696 D63 1.53309 -0.00098 0.00000 0.01490 0.01490 1.54799 D64 -2.74884 -0.00111 0.00000 0.01389 0.01389 -2.73495 D65 2.97595 0.00053 0.00000 0.02115 0.02114 2.99709 D66 -1.20527 0.00072 0.00000 0.02412 0.02413 -1.18114 D67 0.79598 0.00059 0.00000 0.02311 0.02313 0.81911 D68 -0.00092 0.00000 0.00000 0.00029 0.00029 -0.00062 D69 -2.09090 -0.00050 0.00000 -0.00407 -0.00407 -2.09497 D70 2.17596 -0.00067 0.00000 -0.00580 -0.00582 2.17014 D71 -2.17788 0.00068 0.00000 0.00639 0.00641 -2.17146 D72 2.01533 0.00017 0.00000 0.00203 0.00205 2.01738 D73 -0.00100 0.00000 0.00000 0.00030 0.00030 -0.00070 D74 2.08892 0.00051 0.00000 0.00469 0.00470 2.09362 D75 -0.00106 0.00000 0.00000 0.00033 0.00033 -0.00073 D76 -2.01739 -0.00017 0.00000 -0.00140 -0.00142 -2.01881 D77 0.13265 0.00015 0.00000 -0.05039 -0.05039 0.08226 D78 2.19288 0.00124 0.00000 -0.02869 -0.02866 2.16422 D79 -1.94137 -0.00148 0.00000 -0.06278 -0.06276 -2.00413 D80 -0.13285 -0.00015 0.00000 0.05054 0.05054 -0.08231 D81 -2.19308 -0.00124 0.00000 0.02884 0.02880 -2.16428 D82 1.94110 0.00148 0.00000 0.06298 0.06296 2.00406 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217513 0.001800 NO RMS Displacement 0.035029 0.001200 NO Predicted change in Energy=-9.741325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705667 0.704962 1.509949 2 6 0 1.065133 1.365625 0.348783 3 6 0 -0.701531 0.691166 -0.956359 4 6 0 -0.701378 -0.690898 -0.956779 5 6 0 1.066069 -1.365636 0.347652 6 6 0 0.706220 -0.706151 1.509377 7 1 0 0.212776 1.245135 2.314831 8 1 0 0.922562 2.443254 0.286426 9 1 0 0.924281 -2.443322 0.284473 10 1 0 0.213833 -1.247363 2.313869 11 1 0 -0.338983 -1.346725 -1.735070 12 1 0 -0.339233 1.347533 -1.734240 13 6 0 2.110300 0.779655 -0.577696 14 1 0 1.982389 1.174661 -1.594472 15 1 0 3.095262 1.138452 -0.248576 16 6 0 2.110512 -0.778191 -0.578716 17 1 0 3.095805 -1.137163 -0.250789 18 1 0 1.981993 -1.171919 -1.595918 19 8 0 -1.813233 -1.149367 -0.261681 20 8 0 -1.813553 1.148986 -0.261089 21 6 0 -2.486511 -0.000411 0.242070 22 1 0 -3.530008 -0.000465 -0.105241 23 1 0 -2.453572 -0.000699 1.338785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383473 0.000000 3 C 2.839555 2.297692 0.000000 4 C 3.164324 3.009043 1.382064 0.000000 5 C 2.401708 2.731262 3.009201 2.297973 0.000000 6 C 1.411113 2.401678 3.164509 2.839629 1.383481 7 H 1.087457 2.146247 3.441442 3.909903 3.378466 8 H 2.136753 1.088806 2.692954 3.742413 3.812085 9 H 3.385451 3.812094 3.742719 2.693411 1.088808 10 H 2.167893 3.378459 3.910266 3.441570 2.146231 11 H 3.978802 3.697408 2.211522 1.080359 2.512421 12 H 3.468353 2.512280 1.080359 2.211514 3.697355 13 C 2.517307 1.514628 2.838593 3.195585 2.559093 14 H 3.389405 2.157329 2.800782 3.330100 3.326348 15 H 2.998415 2.128349 3.888014 4.273470 3.277738 16 C 2.921618 2.559106 3.195185 2.838534 1.514631 17 H 3.493764 3.278272 4.273216 3.887953 2.128417 18 H 3.846830 3.325902 3.328877 2.800064 2.157291 19 O 3.594727 3.870768 2.259651 1.389092 2.951007 20 O 3.111302 2.950543 1.389098 2.259667 3.871190 21 C 3.506432 3.806785 2.258465 2.258475 3.807337 22 H 4.587745 4.815357 3.033651 3.033639 4.815883 23 H 3.241612 3.902337 2.969177 2.969204 3.902983 6 7 8 9 10 6 C 0.000000 7 H 2.167893 0.000000 8 H 3.385435 2.460430 0.000000 9 H 2.136751 4.270048 4.886577 0.000000 10 H 1.087457 2.492498 4.270068 2.460387 0.000000 11 H 3.468317 4.839822 4.476816 2.622388 4.087712 12 H 3.978900 4.087808 2.622178 4.476858 4.840098 13 C 2.921461 3.490556 2.219232 3.540842 4.008308 14 H 3.847069 4.291754 2.504065 4.211868 4.926370 15 H 3.492919 3.858907 2.590244 4.222133 4.534409 16 C 2.517411 4.008474 3.540820 2.219212 3.490639 17 H 2.999012 4.535373 4.222674 2.589995 3.859453 18 H 3.389306 4.926077 4.211305 2.504215 4.291680 19 O 3.111388 4.059159 4.548837 3.076782 3.279034 20 O 3.595184 3.278814 3.075910 4.549511 4.059950 21 C 3.506803 3.624069 4.194668 4.195607 3.624790 22 H 4.588095 4.627819 5.094168 5.095107 4.628520 23 H 3.242076 3.100675 4.298680 4.299753 3.101614 11 12 13 14 15 11 H 0.000000 12 H 2.694258 0.000000 13 C 3.443834 2.767723 0.000000 14 H 3.430149 2.332241 1.098283 0.000000 15 H 4.492194 3.747889 1.098729 1.746778 0.000000 16 C 2.767745 3.443137 1.557847 2.204951 2.179965 17 H 3.747636 4.491529 2.179972 2.896500 2.275616 18 H 2.331705 3.428537 2.204967 2.346580 2.896983 19 O 2.093619 3.252017 4.383504 4.645878 5.415497 20 O 3.252008 2.093612 3.953893 4.023399 4.908842 21 C 3.214580 3.214584 4.734046 4.972398 5.717860 22 H 3.827715 3.827764 5.713570 5.829687 6.723978 23 H 3.966341 3.966313 5.011066 5.446395 5.882767 16 17 18 19 20 16 C 0.000000 17 H 1.098726 0.000000 18 H 1.098289 1.746756 0.000000 19 O 3.953992 4.909065 4.022988 0.000000 20 O 4.383285 5.415568 4.644840 2.298354 0.000000 21 C 4.734052 5.718161 4.971736 1.423787 1.423782 22 H 5.713537 6.724185 5.828943 2.071658 2.071653 23 H 5.011204 5.883357 5.445960 2.071464 2.071473 21 22 23 21 C 0.000000 22 H 1.099778 0.000000 23 H 1.097210 1.801090 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 0.771698 0.705290 1.471887 2 6 0 1.079472 1.365590 0.295759 3 6 0 -0.743333 0.691008 -0.929684 4 6 0 -0.743365 -0.691056 -0.929727 5 6 0 1.080031 -1.365672 0.295345 6 6 0 0.772057 -0.705824 1.471683 7 1 0 0.314998 1.245747 2.297656 8 1 0 0.934409 2.443220 0.239477 9 1 0 0.935455 -2.443357 0.238807 10 1 0 0.315713 -1.246752 2.297340 11 1 0 -0.415868 -1.347142 -1.723120 12 1 0 -0.415759 1.347116 -1.723027 13 6 0 2.082518 0.779230 -0.675930 14 1 0 1.909754 1.173976 -1.686155 15 1 0 3.081130 1.137986 -0.390849 16 6 0 2.082498 -0.778617 -0.676526 17 1 0 3.081303 -1.137630 -0.392452 18 1 0 1.909014 -1.172604 -1.686930 19 8 0 -1.823404 -1.149189 -0.185949 20 8 0 -1.823422 1.149165 -0.185981 21 6 0 -2.473576 -0.000007 0.346804 22 1 0 -3.531430 -0.000018 0.046042 23 1 0 -2.392106 -0.000002 1.440985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281960 1.0116637 0.9432018 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 650.1574786871 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000097 -0.008545 0.000042 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149085 A.U. after 13 cycles NFock= 13 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 0.000392660 -0.000461606 0.000599803 2 6 -0.000536614 -0.000000099 -0.000938738 3 6 0.000672889 0.001225111 0.000493032 4 6 0.000662449 -0.001226902 0.000484963 5 6 -0.000536548 0.000007262 -0.000930631 6 6 0.000395098 0.000456250 0.000589876 7 1 0.000031780 -0.000000630 0.000052827 8 1 0.000221720 0.000046775 0.000261927 9 1 0.000217892 -0.000045773 0.000259398 10 1 0.000030776 0.000000458 0.000052829 11 1 -0.000238829 0.000254445 -0.000522242 12 1 -0.000240958 -0.000255520 -0.000526366 13 6 0.000504907 0.000109200 0.000202995 14 1 -0.000091792 -0.000019398 0.000022802 15 1 0.000050088 0.000022031 -0.000076462 16 6 0.000498482 -0.000110123 0.000202164 17 1 0.000050142 -0.000021520 -0.000073579 18 1 -0.000089355 0.000019399 0.000022624 19 8 -0.000617819 0.000156376 0.000094654 20 8 -0.000629168 -0.000157726 0.000094783 21 6 -0.000492692 0.000001590 0.000082714 22 1 -0.000063455 0.000000393 -0.000240954 23 1 -0.000191653 0.000000009 -0.000208419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226902 RMS 0.000400352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851189 RMS 0.000235616 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 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05188 Eigenvalues --- 0.05192 0.05463 0.07200 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19025 Eigenvalues --- 0.23547 0.25513 0.25891 0.26124 0.28657 Eigenvalues --- 0.29806 0.29978 0.30415 0.31514 0.31908 Eigenvalues --- 0.32088 0.32740 0.33969 0.35268 0.35275 Eigenvalues --- 0.35974 0.36064 0.37503 0.38792 0.39113 Eigenvalues --- 0.41533 0.41742 0.43845 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D52 1 0.56215 0.56203 0.17467 -0.17453 -0.15438 D40 R7 D57 D3 D62 1 0.15428 -0.12448 -0.11765 0.11762 0.11197 RFO step: Lambda0=7.342718503D-06 Lambda=-1.89254883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394534 RMS(Int)= 0.00047419 Iteration 2 RMS(Cart)= 0.00056837 RMS(Int)= 0.00011865 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00051 0.00000 -0.00033 -0.00035 2.61404 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 4.34201 0.00051 0.00000 0.02105 0.02104 4.36305 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00065 0.00068 2.86291 R7 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R8 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R9 2.62502 0.00072 0.00000 0.00079 0.00080 2.62582 R10 4.34254 0.00050 0.00000 0.02162 0.02162 4.36416 R11 2.04158 0.00014 0.00000 0.00087 0.00087 2.04245 R12 2.62500 0.00071 0.00000 0.00070 0.00071 2.62571 R13 2.61440 0.00050 0.00000 -0.00040 -0.00042 2.61398 R14 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R15 2.86224 0.00018 0.00000 0.00062 0.00065 2.86289 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R17 2.07545 -0.00002 0.00000 0.00006 0.00006 2.07551 R18 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R21 2.07547 -0.00002 0.00000 0.00005 0.00005 2.07552 R22 2.69057 0.00008 0.00000 0.00001 -0.00001 2.69056 R23 2.69056 0.00007 0.00000 -0.00004 -0.00006 2.69050 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06815 -0.00001 0.00000 0.00064 0.00066 2.06880 A2 2.09645 0.00003 0.00000 0.00034 0.00033 2.09678 A3 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A4 1.70802 0.00034 0.00000 -0.00020 -0.00017 1.70785 A5 2.07909 -0.00001 0.00000 -0.00178 -0.00181 2.07727 A6 2.10359 -0.00013 0.00000 0.00024 0.00023 2.10382 A7 1.72877 -0.00001 0.00000 0.00573 0.00575 1.73451 A8 1.64041 -0.00002 0.00000 -0.00102 -0.00106 1.63934 A9 2.02442 0.00000 0.00000 -0.00026 -0.00023 2.02419 A10 1.86881 -0.00012 0.00000 -0.00107 -0.00106 1.86775 A11 1.54360 -0.00001 0.00000 0.00374 0.00371 1.54731 A12 1.80747 0.00079 0.00000 0.00160 0.00172 1.80919 A13 2.22344 -0.00006 0.00000 -0.00608 -0.00602 2.21742 A14 1.90691 -0.00029 0.00000 0.00025 0.00004 1.90695 A15 2.01375 0.00004 0.00000 0.00355 0.00365 2.01740 A16 1.86872 -0.00012 0.00000 -0.00124 -0.00123 1.86749 A17 2.22346 -0.00006 0.00000 -0.00592 -0.00585 2.21760 A18 1.90690 -0.00029 0.00000 0.00034 0.00012 1.90702 A19 1.54348 -0.00001 0.00000 0.00351 0.00348 1.54696 A20 1.80768 0.00078 0.00000 0.00145 0.00157 1.80925 A21 2.01377 0.00004 0.00000 0.00361 0.00372 2.01748 A22 1.70786 0.00034 0.00000 -0.00029 -0.00026 1.70760 A23 1.72898 -0.00002 0.00000 0.00561 0.00562 1.73460 A24 1.64016 -0.00002 0.00000 -0.00100 -0.00104 1.63913 A25 2.07907 -0.00001 0.00000 -0.00173 -0.00176 2.07730 A26 2.10372 -0.00012 0.00000 0.00022 0.00021 2.10393 A27 2.02439 0.00000 0.00000 -0.00021 -0.00017 2.02421 A28 2.06818 0.00000 0.00000 0.00067 0.00068 2.06886 A29 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A30 2.09641 0.00003 0.00000 0.00035 0.00034 2.09675 A31 1.92494 -0.00007 0.00000 -0.00139 -0.00138 1.92355 A32 1.88497 0.00007 0.00000 0.00085 0.00086 1.88583 A33 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A34 1.83825 0.00000 0.00000 -0.00003 -0.00003 1.83821 A35 1.93806 0.00002 0.00000 -0.00106 -0.00105 1.93702 A36 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A37 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A38 1.88506 0.00006 0.00000 0.00079 0.00079 1.88585 A39 1.92487 -0.00007 0.00000 -0.00133 -0.00133 1.92355 A40 1.90355 -0.00002 0.00000 0.00126 0.00125 1.90480 A41 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A42 1.83821 0.00000 0.00000 -0.00003 -0.00003 1.83818 A43 1.86419 0.00037 0.00000 0.00223 0.00141 1.86561 A44 1.86418 0.00037 0.00000 0.00225 0.00143 1.86561 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A47 1.91691 0.00009 0.00000 -0.00182 -0.00165 1.91526 A48 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A49 1.91693 0.00009 0.00000 -0.00178 -0.00162 1.91531 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 1.14609 -0.00008 0.00000 0.00126 0.00122 1.14731 D2 2.97858 0.00011 0.00000 0.00739 0.00737 2.98595 D3 -0.58838 -0.00023 0.00000 0.00253 0.00253 -0.58585 D4 -1.74569 -0.00005 0.00000 -0.00103 -0.00105 -1.74674 D5 0.08681 0.00014 0.00000 0.00510 0.00510 0.09191 D6 2.80303 -0.00020 0.00000 0.00025 0.00026 2.80329 D7 -0.00011 0.00000 0.00000 0.00016 0.00016 0.00005 D8 -2.89265 0.00002 0.00000 -0.00234 -0.00232 -2.89497 D9 2.89244 -0.00002 0.00000 0.00256 0.00255 2.89498 D10 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00004 D11 -0.99271 0.00011 0.00000 0.00011 0.00014 -0.99257 D12 3.04176 0.00020 0.00000 0.00543 0.00541 3.04717 D13 1.02148 0.00009 0.00000 0.00068 0.00054 1.02201 D14 -3.10977 0.00003 0.00000 0.00054 0.00059 -3.10917 D15 0.92470 0.00012 0.00000 0.00586 0.00586 0.93056 D16 -1.09558 0.00001 0.00000 0.00111 0.00099 -1.09459 D17 1.12920 0.00003 0.00000 0.00011 0.00014 1.12933 D18 -1.11952 0.00012 0.00000 0.00543 0.00541 -1.11411 D19 -3.13980 0.00001 0.00000 0.00068 0.00053 -3.13927 D20 2.73594 0.00020 0.00000 -0.00484 -0.00484 2.73109 D21 -1.54697 0.00020 0.00000 -0.00514 -0.00514 -1.55211 D22 0.55791 0.00022 0.00000 -0.00269 -0.00270 0.55521 D23 0.96347 -0.00016 0.00000 -0.00403 -0.00403 0.95944 D24 2.96375 -0.00016 0.00000 -0.00432 -0.00433 2.95942 D25 -1.21455 -0.00014 0.00000 -0.00188 -0.00189 -1.21644 D26 -0.81832 -0.00014 0.00000 -0.00992 -0.00992 -0.82824 D27 1.18196 -0.00014 0.00000 -0.01021 -0.01021 1.17174 D28 -2.99634 -0.00011 0.00000 -0.00777 -0.00778 -3.00412 D29 -0.00028 0.00000 0.00000 0.00010 0.00010 -0.00018 D30 -1.77117 0.00014 0.00000 -0.00080 -0.00079 -1.77197 D31 1.94663 0.00071 0.00000 0.00132 0.00136 1.94799 D32 1.77084 -0.00013 0.00000 0.00138 0.00137 1.77221 D33 -0.00006 0.00000 0.00000 0.00048 0.00048 0.00042 D34 -2.56544 0.00058 0.00000 0.00260 0.00263 -2.56281 D35 -1.94701 -0.00071 0.00000 -0.00134 -0.00139 -1.94839 D36 2.56529 -0.00058 0.00000 -0.00225 -0.00228 2.56301 D37 -0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00022 D38 -1.93542 -0.00018 0.00000 -0.04149 -0.04147 -1.97689 D39 0.05150 -0.00006 0.00000 -0.04182 -0.04182 0.00968 D40 2.69342 -0.00058 0.00000 -0.04756 -0.04762 2.64580 D41 0.99318 -0.00011 0.00000 -0.00027 -0.00031 0.99288 D42 3.11023 -0.00003 0.00000 -0.00071 -0.00076 3.10947 D43 -1.12879 -0.00003 0.00000 -0.00024 -0.00026 -1.12905 D44 -3.04134 -0.00020 0.00000 -0.00554 -0.00552 -3.04686 D45 -0.92429 -0.00012 0.00000 -0.00598 -0.00598 -0.93026 D46 1.11988 -0.00012 0.00000 -0.00551 -0.00548 1.11440 D47 -1.02105 -0.00009 0.00000 -0.00079 -0.00065 -1.02170 D48 1.09600 -0.00001 0.00000 -0.00123 -0.00111 1.09489 D49 3.14017 -0.00001 0.00000 -0.00076 -0.00061 3.13956 D50 -0.05135 0.00006 0.00000 0.04202 0.04202 -0.00933 D51 1.93556 0.00019 0.00000 0.04145 0.04143 1.97699 D52 -2.69330 0.00058 0.00000 0.04720 0.04725 -2.64605 D53 -1.14589 0.00008 0.00000 -0.00134 -0.00130 -1.14719 D54 1.74587 0.00005 0.00000 0.00105 0.00108 1.74695 D55 -2.97854 -0.00011 0.00000 -0.00728 -0.00726 -2.98579 D56 -0.08677 -0.00014 0.00000 -0.00489 -0.00488 -0.09165 D57 0.58822 0.00023 0.00000 -0.00264 -0.00264 0.58558 D58 -2.80320 0.00020 0.00000 -0.00026 -0.00027 -2.80346 D59 1.21519 0.00014 0.00000 0.00144 0.00146 1.21665 D60 -2.96304 0.00016 0.00000 0.00383 0.00383 -2.95921 D61 -0.96279 0.00016 0.00000 0.00353 0.00354 -0.95926 D62 -0.55696 -0.00022 0.00000 0.00236 0.00237 -0.55460 D63 1.54799 -0.00020 0.00000 0.00474 0.00474 1.55273 D64 -2.73495 -0.00020 0.00000 0.00444 0.00444 -2.73050 D65 2.99709 0.00011 0.00000 0.00721 0.00722 3.00432 D66 -1.18114 0.00013 0.00000 0.00960 0.00960 -1.17154 D67 0.81911 0.00014 0.00000 0.00930 0.00930 0.82841 D68 -0.00062 0.00000 0.00000 0.00025 0.00025 -0.00037 D69 -2.09497 -0.00007 0.00000 -0.00188 -0.00188 -2.09685 D70 2.17014 -0.00007 0.00000 -0.00199 -0.00199 2.16815 D71 -2.17146 0.00007 0.00000 0.00259 0.00259 -2.16887 D72 2.01738 0.00000 0.00000 0.00046 0.00046 2.01783 D73 -0.00070 0.00000 0.00000 0.00035 0.00035 -0.00035 D74 2.09362 0.00007 0.00000 0.00247 0.00247 2.09608 D75 -0.00073 0.00000 0.00000 0.00034 0.00034 -0.00039 D76 -2.01881 0.00000 0.00000 0.00023 0.00023 -2.01858 D77 0.08226 -0.00009 0.00000 -0.06713 -0.06712 0.01514 D78 2.16422 -0.00022 0.00000 -0.06457 -0.06466 2.09956 D79 -2.00413 -0.00016 0.00000 -0.06486 -0.06476 -2.06889 D80 -0.08231 0.00009 0.00000 0.06705 0.06704 -0.01527 D81 -2.16428 0.00022 0.00000 0.06450 0.06459 -2.09968 D82 2.00406 0.00016 0.00000 0.06476 0.06467 2.06873 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178815 0.001800 NO RMS Displacement 0.023903 0.001200 NO Predicted change in Energy=-9.470153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728799 0.705121 1.518190 2 6 0 1.078758 1.366497 0.354749 3 6 0 -0.708475 0.691388 -0.941674 4 6 0 -0.708407 -0.690924 -0.942278 5 6 0 1.079725 -1.366574 0.353665 6 6 0 0.729278 -0.706369 1.517588 7 1 0 0.244232 1.244860 2.328404 8 1 0 0.941293 2.445206 0.298582 9 1 0 0.942850 -2.445306 0.296546 10 1 0 0.245104 -1.247119 2.327367 11 1 0 -0.351747 -1.341908 -1.727889 12 1 0 -0.352157 1.342947 -1.726979 13 6 0 2.114337 0.779809 -0.582567 14 1 0 1.973364 1.173613 -1.598116 15 1 0 3.102965 1.140088 -0.266089 16 6 0 2.114683 -0.778417 -0.583394 17 1 0 3.103604 -1.138579 -0.267685 18 1 0 1.973526 -1.171220 -1.599308 19 8 0 -1.815386 -1.149706 -0.238907 20 8 0 -1.815725 1.149376 -0.238099 21 6 0 -2.517542 -0.000413 0.222886 22 1 0 -3.540086 -0.000421 -0.184920 23 1 0 -2.548197 -0.000831 1.319515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383288 0.000000 3 C 2.849013 2.308828 0.000000 4 C 3.173075 3.018148 1.382312 0.000000 5 C 2.402329 2.733072 3.018406 2.309413 0.000000 6 C 1.411490 2.402313 3.173141 2.849230 1.383257 7 H 1.087461 2.146287 3.450710 3.918181 3.378939 8 H 2.135531 1.088881 2.708477 3.754537 3.814690 9 H 3.385767 3.814669 3.754852 2.709094 1.088880 10 H 2.167941 3.378934 3.918386 3.450958 2.146244 11 H 3.986845 3.703941 2.209000 1.080820 2.526379 12 H 3.479427 2.526195 1.080830 2.208913 3.704169 13 C 2.517632 1.514987 2.846935 3.203175 2.560061 14 H 3.388184 2.156665 2.802805 3.331444 3.325747 15 H 3.001584 2.129345 3.896770 4.282101 3.280388 16 C 2.922022 2.560061 3.202954 2.847155 1.514974 17 H 3.496895 3.280676 4.281937 3.897037 2.129353 18 H 3.845620 3.325501 3.330904 2.802702 2.156652 19 O 3.605642 3.880693 2.260257 1.389466 2.963080 20 O 3.123543 2.962540 1.389523 2.260248 3.881214 21 C 3.565714 3.849572 2.259980 2.259951 3.850173 22 H 4.649920 4.847002 3.011528 3.011444 4.847588 23 H 3.358057 3.994392 2.996118 2.996124 3.994989 6 7 8 9 10 6 C 0.000000 7 H 2.167946 0.000000 8 H 3.385757 2.459045 0.000000 9 H 2.135522 4.270110 4.890512 0.000000 10 H 1.087464 2.491979 4.270118 2.459011 0.000000 11 H 3.479316 4.847687 4.485618 2.644202 4.100038 12 H 3.987030 4.100175 2.644029 4.485817 4.847977 13 C 2.921945 3.491033 2.219459 3.542116 4.008763 14 H 3.845737 4.290983 2.505910 4.212870 4.925063 15 H 3.496469 3.861958 2.587471 4.223470 4.537856 16 C 2.517670 4.008841 3.542099 2.219460 3.491066 17 H 3.001905 4.538333 4.223714 2.587421 3.862267 18 H 3.388108 4.924918 4.212603 2.505962 4.290918 19 O 3.123641 4.070266 4.561970 3.094052 3.292548 20 O 3.606004 3.292337 3.093275 4.562600 4.070850 21 C 3.566015 3.689351 4.236782 4.237598 3.689895 22 H 4.650200 4.710477 5.128121 5.128937 4.710998 23 H 3.358401 3.219824 4.382002 4.382845 3.220486 11 12 13 14 15 11 H 0.000000 12 H 2.684855 0.000000 13 C 3.448915 2.776760 0.000000 14 H 3.427948 2.335237 1.098315 0.000000 15 H 4.498021 3.756757 1.098792 1.746831 0.000000 16 C 2.776809 3.448662 1.558227 2.204553 2.181294 17 H 3.756726 4.497755 2.181287 2.897192 2.278667 18 H 2.335072 3.427264 2.204565 2.344833 2.897456 19 O 2.096723 3.250956 4.391338 4.647568 5.425317 20 O 3.251030 2.096726 3.962401 4.025845 4.918778 21 C 3.208707 3.208656 4.765689 4.986243 5.755860 22 H 3.787591 3.787542 5.721834 5.811507 6.740732 23 H 3.988677 3.988665 5.095737 5.507850 5.979253 16 17 18 19 20 16 C 0.000000 17 H 1.098797 0.000000 18 H 1.098317 1.746814 0.000000 19 O 3.962571 4.919087 4.025793 0.000000 20 O 4.391323 5.425441 4.647201 2.299082 0.000000 21 C 4.765804 5.756159 4.986067 1.423781 1.423751 22 H 5.721929 6.740985 5.811298 2.073249 2.073230 23 H 5.095896 5.979677 5.507750 2.070170 2.070182 21 22 23 21 C 0.000000 22 H 1.100865 0.000000 23 H 1.097057 1.801990 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 0.795224 0.705401 1.472367 2 6 0 1.091627 1.366478 0.293974 3 6 0 -0.753126 0.691247 -0.919136 4 6 0 -0.753207 -0.691064 -0.919421 5 6 0 1.092304 -1.366594 0.293484 6 6 0 0.795551 -0.706089 1.472072 7 1 0 0.348293 1.245373 2.303784 8 1 0 0.951830 2.445186 0.243907 9 1 0 0.952864 -2.445325 0.242941 10 1 0 0.348898 -1.246606 2.303288 11 1 0 -0.432932 -1.342263 -1.720380 12 1 0 -0.433066 1.342592 -1.720077 13 6 0 2.083171 0.779473 -0.689617 14 1 0 1.895902 1.173059 -1.697743 15 1 0 3.085279 1.139727 -0.418801 16 6 0 2.083342 -0.778753 -0.690097 17 1 0 3.085645 -1.138940 -0.419895 18 1 0 1.895804 -1.171774 -1.698394 19 8 0 -1.826875 -1.149578 -0.166017 20 8 0 -1.826975 1.149505 -0.165730 21 6 0 -2.507059 -0.000109 0.327160 22 1 0 -3.547196 -0.000110 -0.033419 23 1 0 -2.487493 -0.000274 1.424043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293998 1.0021324 0.9342861 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 648.8478861526 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000031 -0.002196 -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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276671 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 0.000115659 0.000068472 -0.000103712 2 6 0.000055623 0.000022423 0.000096545 3 6 -0.000101155 -0.000197787 -0.000092170 4 6 -0.000083701 0.000197475 -0.000083009 5 6 0.000050889 -0.000023761 0.000084176 6 6 0.000112399 -0.000064506 -0.000093865 7 1 -0.000005326 0.000016205 -0.000026454 8 1 -0.000003611 -0.000013111 -0.000035278 9 1 -0.000001436 0.000012343 -0.000033812 10 1 -0.000005544 -0.000015743 -0.000026826 11 1 0.000046185 -0.000071906 0.000102876 12 1 0.000050369 0.000072974 0.000106650 13 6 -0.000071666 -0.000080480 -0.000036449 14 1 0.000025075 -0.000015491 0.000009842 15 1 -0.000041594 -0.000015209 0.000016904 16 6 -0.000066614 0.000079259 -0.000035627 17 1 -0.000042169 0.000015484 0.000015993 18 1 0.000024447 0.000014996 0.000009525 19 8 0.000051706 0.000159089 0.000188755 20 8 0.000058450 -0.000158694 0.000187711 21 6 -0.000012711 -0.000001843 0.000305406 22 1 0.000007601 -0.000000225 -0.000180744 23 1 -0.000162876 0.000000036 -0.000376435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376435 RMS 0.000099516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371337 RMS 0.000069771 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 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10968 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19002 Eigenvalues --- 0.23517 0.25512 0.25891 0.26093 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32077 0.32721 0.33950 0.35268 0.35275 Eigenvalues --- 0.35973 0.36064 0.37481 0.38791 0.39110 Eigenvalues --- 0.41531 0.41728 0.43836 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D52 1 0.56194 0.56175 0.17443 -0.17431 -0.15278 D40 R7 D57 D3 D62 1 0.15271 -0.12458 -0.11762 0.11761 0.11192 RFO step: Lambda0=2.223954096D-07 Lambda=-1.56412488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940246 RMS(Int)= 0.00175697 Iteration 2 RMS(Cart)= 0.00211862 RMS(Int)= 0.00049791 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00049791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61404 -0.00015 0.00000 -0.00019 -0.00026 2.61377 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05468 R4 4.36305 0.00003 0.00000 0.00010 0.00006 4.36311 R5 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05776 R6 2.86291 -0.00005 0.00000 -0.00024 -0.00013 2.86278 R7 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R8 2.04247 -0.00002 0.00000 0.00049 0.00049 2.04296 R9 2.62582 0.00005 0.00000 -0.00034 -0.00032 2.62550 R10 4.36416 0.00002 0.00000 -0.00611 -0.00615 4.35801 R11 2.04245 -0.00002 0.00000 0.00062 0.00062 2.04307 R12 2.62571 0.00005 0.00000 0.00039 0.00044 2.62615 R13 2.61398 -0.00014 0.00000 0.00018 0.00010 2.61407 R14 2.05768 -0.00001 0.00000 0.00010 0.00010 2.05778 R15 2.86289 -0.00005 0.00000 -0.00004 0.00008 2.86296 R16 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05465 R17 2.07551 -0.00002 0.00000 0.00009 0.00009 2.07561 R18 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07627 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07622 R21 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R22 2.69056 -0.00012 0.00000 -0.00292 -0.00300 2.68756 R23 2.69050 -0.00011 0.00000 -0.00251 -0.00260 2.68790 R24 2.08033 0.00006 0.00000 0.00402 0.00402 2.08435 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07061 A1 2.06880 0.00001 0.00000 0.00003 0.00011 2.06891 A2 2.09678 -0.00003 0.00000 0.00031 0.00027 2.09706 A3 2.09070 0.00002 0.00000 0.00043 0.00037 2.09108 A4 1.70785 0.00006 0.00000 -0.00366 -0.00354 1.70431 A5 2.07727 0.00002 0.00000 0.00002 -0.00008 2.07719 A6 2.10382 -0.00002 0.00000 0.00102 0.00099 2.10481 A7 1.73451 0.00000 0.00000 0.00175 0.00178 1.73629 A8 1.63934 -0.00007 0.00000 0.00154 0.00138 1.64072 A9 2.02419 0.00000 0.00000 -0.00082 -0.00068 2.02352 A10 1.86775 0.00000 0.00000 -0.00069 -0.00066 1.86709 A11 1.54731 -0.00014 0.00000 -0.00203 -0.00214 1.54517 A12 1.80919 0.00017 0.00000 -0.00684 -0.00631 1.80288 A13 2.21742 0.00009 0.00000 0.00140 0.00164 2.21906 A14 1.90695 -0.00005 0.00000 -0.00047 -0.00137 1.90559 A15 2.01740 -0.00004 0.00000 0.00434 0.00480 2.02220 A16 1.86749 0.00000 0.00000 0.00088 0.00090 1.86839 A17 2.21760 0.00009 0.00000 0.00030 0.00055 2.21815 A18 1.90702 -0.00006 0.00000 -0.00097 -0.00185 1.90517 A19 1.54696 -0.00014 0.00000 0.00003 -0.00008 1.54688 A20 1.80925 0.00018 0.00000 -0.00676 -0.00623 1.80302 A21 2.01748 -0.00004 0.00000 0.00376 0.00423 2.02171 A22 1.70760 0.00006 0.00000 -0.00225 -0.00213 1.70547 A23 1.73460 0.00000 0.00000 0.00162 0.00165 1.73624 A24 1.63913 -0.00007 0.00000 0.00280 0.00263 1.64176 A25 2.07730 0.00002 0.00000 -0.00019 -0.00029 2.07701 A26 2.10393 -0.00002 0.00000 0.00035 0.00031 2.10424 A27 2.02421 0.00000 0.00000 -0.00100 -0.00086 2.02335 A28 2.06886 0.00000 0.00000 -0.00035 -0.00027 2.06859 A29 2.09069 0.00002 0.00000 0.00052 0.00046 2.09115 A30 2.09675 -0.00003 0.00000 0.00047 0.00043 2.09719 A31 1.92355 0.00002 0.00000 -0.00022 -0.00020 1.92335 A32 1.88583 -0.00003 0.00000 0.00013 0.00014 1.88597 A33 1.96897 0.00002 0.00000 0.00003 -0.00002 1.96895 A34 1.83821 0.00001 0.00000 -0.00019 -0.00019 1.83802 A35 1.93702 -0.00001 0.00000 -0.00001 0.00003 1.93705 A36 1.90481 0.00000 0.00000 0.00026 0.00025 1.90506 A37 1.96898 0.00001 0.00000 -0.00001 -0.00005 1.96893 A38 1.88585 -0.00002 0.00000 -0.00006 -0.00004 1.88581 A39 1.92355 0.00002 0.00000 -0.00019 -0.00018 1.92337 A40 1.90480 0.00000 0.00000 0.00036 0.00035 1.90514 A41 1.93703 -0.00001 0.00000 -0.00010 -0.00006 1.93697 A42 1.83818 0.00001 0.00000 0.00001 0.00000 1.83818 A43 1.86561 0.00010 0.00000 0.00174 -0.00166 1.86394 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 1.91550 -0.00001 0.00000 0.00208 0.00272 1.91822 A47 1.91526 0.00006 0.00000 -0.00179 -0.00108 1.91417 A48 1.91551 -0.00001 0.00000 0.00206 0.00269 1.91821 A49 1.91531 0.00006 0.00000 -0.00218 -0.00148 1.91383 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 D1 1.14731 -0.00004 0.00000 0.00170 0.00156 1.14887 D2 2.98595 0.00000 0.00000 0.00153 0.00147 2.98742 D3 -0.58585 0.00000 0.00000 0.00191 0.00190 -0.58395 D4 -1.74674 -0.00003 0.00000 -0.00185 -0.00194 -1.74868 D5 0.09191 0.00001 0.00000 -0.00202 -0.00203 0.08987 D6 2.80329 0.00002 0.00000 -0.00164 -0.00160 2.80168 D7 0.00005 0.00000 0.00000 -0.00052 -0.00052 -0.00047 D8 -2.89497 0.00002 0.00000 -0.00346 -0.00341 -2.89838 D9 2.89498 -0.00002 0.00000 0.00300 0.00295 2.89793 D10 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D11 -0.99257 0.00003 0.00000 -0.00221 -0.00205 -0.99462 D12 3.04717 -0.00001 0.00000 -0.00280 -0.00286 3.04431 D13 1.02201 0.00005 0.00000 -0.00613 -0.00671 1.01531 D14 -3.10917 0.00000 0.00000 -0.00167 -0.00144 -3.11062 D15 0.93056 -0.00004 0.00000 -0.00227 -0.00226 0.92831 D16 -1.09459 0.00002 0.00000 -0.00559 -0.00610 -1.10069 D17 1.12933 0.00001 0.00000 -0.00145 -0.00135 1.12799 D18 -1.11411 -0.00003 0.00000 -0.00205 -0.00216 -1.11627 D19 -3.13927 0.00003 0.00000 -0.00537 -0.00600 3.13792 D20 2.73109 0.00001 0.00000 -0.00278 -0.00278 2.72831 D21 -1.55211 0.00001 0.00000 -0.00305 -0.00304 -1.55515 D22 0.55521 0.00000 0.00000 -0.00262 -0.00265 0.55256 D23 0.95944 -0.00002 0.00000 0.00038 0.00035 0.95979 D24 2.95942 -0.00002 0.00000 0.00012 0.00009 2.95951 D25 -1.21644 -0.00003 0.00000 0.00055 0.00048 -1.21596 D26 -0.82824 0.00002 0.00000 -0.00224 -0.00224 -0.83048 D27 1.17174 0.00002 0.00000 -0.00250 -0.00250 1.16924 D28 -3.00412 0.00001 0.00000 -0.00207 -0.00211 -3.00623 D29 -0.00018 0.00000 0.00000 0.00084 0.00084 0.00066 D30 -1.77197 0.00014 0.00000 -0.00007 -0.00006 -1.77202 D31 1.94799 0.00018 0.00000 -0.00700 -0.00678 1.94121 D32 1.77221 -0.00015 0.00000 -0.00179 -0.00181 1.77040 D33 0.00042 0.00000 0.00000 -0.00271 -0.00271 -0.00229 D34 -2.56281 0.00003 0.00000 -0.00963 -0.00943 -2.57223 D35 -1.94839 -0.00018 0.00000 0.00932 0.00910 -1.93929 D36 2.56301 -0.00003 0.00000 0.00840 0.00820 2.57121 D37 -0.00022 0.00000 0.00000 0.00148 0.00148 0.00126 D38 -1.97689 -0.00013 0.00000 -0.08293 -0.08276 -2.05966 D39 0.00968 -0.00007 0.00000 -0.08726 -0.08715 -0.07747 D40 2.64580 -0.00005 0.00000 -0.07842 -0.07849 2.56731 D41 0.99288 -0.00003 0.00000 0.00077 0.00062 0.99349 D42 3.10947 0.00000 0.00000 0.00037 0.00014 3.10961 D43 -1.12905 -0.00001 0.00000 0.00022 0.00011 -1.12894 D44 -3.04686 0.00001 0.00000 0.00130 0.00136 -3.04550 D45 -0.93026 0.00004 0.00000 0.00089 0.00089 -0.92938 D46 1.11440 0.00003 0.00000 0.00074 0.00086 1.11526 D47 -1.02170 -0.00005 0.00000 0.00457 0.00514 -1.01656 D48 1.09489 -0.00002 0.00000 0.00417 0.00467 1.09956 D49 3.13956 -0.00003 0.00000 0.00401 0.00464 -3.13899 D50 -0.00933 0.00006 0.00000 0.08492 0.08482 0.07549 D51 1.97699 0.00013 0.00000 0.08221 0.08205 2.05904 D52 -2.64605 0.00005 0.00000 0.07993 0.08001 -2.56603 D53 -1.14719 0.00004 0.00000 -0.00209 -0.00195 -1.14914 D54 1.74695 0.00003 0.00000 0.00087 0.00096 1.74791 D55 -2.98579 0.00000 0.00000 -0.00256 -0.00250 -2.98829 D56 -0.09165 -0.00001 0.00000 0.00040 0.00041 -0.09125 D57 0.58558 0.00000 0.00000 -0.00009 -0.00008 0.58550 D58 -2.80346 -0.00002 0.00000 0.00286 0.00282 -2.80064 D59 1.21665 0.00003 0.00000 -0.00173 -0.00166 1.21499 D60 -2.95921 0.00001 0.00000 -0.00132 -0.00130 -2.96050 D61 -0.95926 0.00002 0.00000 -0.00144 -0.00141 -0.96066 D62 -0.55460 0.00000 0.00000 -0.00086 -0.00083 -0.55543 D63 1.55273 -0.00001 0.00000 -0.00046 -0.00047 1.55227 D64 -2.73050 -0.00001 0.00000 -0.00058 -0.00058 -2.73108 D65 3.00432 -0.00001 0.00000 0.00135 0.00139 3.00570 D66 -1.17154 -0.00002 0.00000 0.00176 0.00176 -1.16978 D67 0.82841 -0.00002 0.00000 0.00164 0.00164 0.83005 D68 -0.00037 0.00000 0.00000 0.00202 0.00202 0.00166 D69 -2.09685 0.00002 0.00000 0.00186 0.00188 -2.09497 D70 2.16815 0.00003 0.00000 0.00169 0.00170 2.16985 D71 -2.16887 -0.00003 0.00000 0.00230 0.00229 -2.16659 D72 2.01783 0.00000 0.00000 0.00213 0.00214 2.01997 D73 -0.00035 0.00000 0.00000 0.00196 0.00196 0.00161 D74 2.09608 -0.00002 0.00000 0.00238 0.00236 2.09844 D75 -0.00039 0.00000 0.00000 0.00221 0.00221 0.00182 D76 -2.01858 0.00000 0.00000 0.00204 0.00204 -2.01655 D77 0.01514 -0.00010 0.00000 -0.13731 -0.13721 -0.12207 D78 2.09956 -0.00019 0.00000 -0.13333 -0.13371 1.96585 D79 -2.06889 -0.00016 0.00000 -0.13397 -0.13355 -2.20244 D80 -0.01527 0.00011 0.00000 0.13818 0.13809 0.12282 D81 -2.09968 0.00019 0.00000 0.13419 0.13457 -1.96512 D82 2.06873 0.00016 0.00000 0.13510 0.13468 2.20341 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300720 0.001800 NO RMS Displacement 0.039288 0.001200 NO Predicted change in Energy=-9.001539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758411 0.705394 1.525076 2 6 0 1.094760 1.366704 0.357756 3 6 0 -0.713033 0.691479 -0.909835 4 6 0 -0.711819 -0.690821 -0.910374 5 6 0 1.093491 -1.365940 0.355898 6 6 0 0.757989 -0.705905 1.524373 7 1 0 0.286946 1.245644 2.342418 8 1 0 0.958543 2.445733 0.303995 9 1 0 0.957402 -2.444951 0.301259 10 1 0 0.286209 -1.246753 2.341120 11 1 0 -0.367447 -1.342221 -1.701552 12 1 0 -0.368259 1.344857 -1.699126 13 6 0 2.116650 0.779565 -0.594079 14 1 0 1.960825 1.172974 -1.607663 15 1 0 3.109706 1.140134 -0.292412 16 6 0 2.116867 -0.778347 -0.594212 17 1 0 3.109422 -1.138772 -0.290820 18 1 0 1.962779 -1.171544 -1.608133 19 8 0 -1.802867 -1.148133 -0.181171 20 8 0 -1.803536 1.146737 -0.179182 21 6 0 -2.554138 -0.001355 0.197151 22 1 0 -3.526774 -0.001208 -0.323009 23 1 0 -2.707331 -0.002153 1.282110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383148 0.000000 3 C 2.845019 2.308859 0.000000 4 C 3.168976 3.017497 1.382300 0.000000 5 C 2.402015 2.732645 3.016386 2.306161 0.000000 6 C 1.411299 2.402107 3.168905 2.844039 1.383308 7 H 1.087289 2.146183 3.447348 3.915110 3.378927 8 H 2.135386 1.088921 2.710159 3.755366 3.814415 9 H 3.385557 3.814547 3.754237 2.707642 1.088931 10 H 2.167897 3.379001 3.914580 3.446351 2.146396 11 H 3.983894 3.703657 2.209566 1.081146 2.523491 12 H 3.474734 2.524216 1.081089 2.210010 3.702466 13 C 2.518161 1.514919 2.848608 3.203485 2.559785 14 H 3.387991 2.156495 2.805052 3.332111 3.324744 15 H 3.003474 2.129333 3.898184 4.282327 3.281133 16 C 2.922032 2.559724 3.204425 2.847645 1.515016 17 H 3.496524 3.279775 4.283009 3.896972 2.129278 18 H 3.845828 3.325790 3.334433 2.805608 2.156587 19 O 3.592629 3.874414 2.258951 1.389697 2.953773 20 O 3.108513 2.955809 1.389356 2.259006 3.872031 21 C 3.638112 3.900236 2.257234 2.257458 3.897755 22 H 4.719906 4.867566 2.956572 2.957116 4.865209 23 H 3.545564 4.145371 3.043514 3.043571 4.142950 6 7 8 9 10 6 C 0.000000 7 H 2.167861 0.000000 8 H 3.385612 2.458948 0.000000 9 H 2.135428 4.270401 4.890685 0.000000 10 H 1.087276 2.492398 4.270406 2.459107 0.000000 11 H 3.475356 4.845510 4.486544 2.642440 4.096288 12 H 3.983090 4.095512 2.642883 4.485706 4.844415 13 C 2.922399 3.491140 2.218978 3.541608 4.008974 14 H 3.845341 4.290721 2.505778 4.211913 4.924662 15 H 3.498448 3.862828 2.586077 4.223469 4.539257 16 C 2.517975 4.008609 3.541636 2.218962 3.490972 17 H 3.001922 4.537153 4.222413 2.586087 3.861256 18 H 3.388352 4.925247 4.213006 2.505618 4.291053 19 O 3.108445 4.057830 4.558140 3.087646 3.276571 20 O 3.591072 3.276945 3.090296 4.555637 4.055583 21 C 3.637045 3.772126 4.282358 4.279359 3.770304 22 H 4.718963 4.817012 5.147691 5.144845 4.815372 23 H 3.544348 3.412762 4.515251 4.512161 3.410545 11 12 13 14 15 11 H 0.000000 12 H 2.687079 0.000000 13 C 3.449524 2.777671 0.000000 14 H 3.428684 2.337207 1.098364 0.000000 15 H 4.498706 3.757259 1.098714 1.746680 0.000000 16 C 2.777764 3.450315 1.557912 2.204333 2.181142 17 H 3.757682 4.499556 2.181188 2.897847 2.278907 18 H 2.338336 3.431368 2.204271 2.344519 2.896622 19 O 2.099918 3.252273 4.387382 4.646266 5.420508 20 O 3.251903 2.099881 3.959143 4.026370 4.914551 21 C 3.191334 3.191587 4.801265 5.002129 5.798431 22 H 3.698654 3.698893 5.703624 5.756977 6.733979 23 H 4.021577 4.021625 5.234688 5.614570 6.133667 16 17 18 19 20 16 C 0.000000 17 H 1.098690 0.000000 18 H 1.098354 1.746761 0.000000 19 O 3.958744 4.913521 4.027016 0.000000 20 O 4.387226 5.419702 4.647737 2.294871 0.000000 21 C 4.800860 5.797219 5.003093 1.422194 1.422374 22 H 5.703348 6.733067 5.758162 2.075430 2.075576 23 H 5.234114 6.131935 5.615239 2.067007 2.066923 21 22 23 21 C 0.000000 22 H 1.102990 0.000000 23 H 1.095721 1.802192 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 0.811320 0.706948 1.470040 2 6 0 1.101125 1.366539 0.289340 3 6 0 -0.756245 0.690760 -0.904115 4 6 0 -0.755815 -0.691539 -0.902876 5 6 0 1.098275 -1.366104 0.291146 6 6 0 0.810092 -0.704350 1.471219 7 1 0 0.373187 1.248543 2.304852 8 1 0 0.963464 2.445579 0.239639 9 1 0 0.959516 -2.445102 0.243414 10 1 0 0.371024 -1.243853 2.306878 11 1 0 -0.443690 -1.344175 -1.706319 12 1 0 -0.442921 1.342904 -1.707414 13 6 0 2.083843 0.777547 -0.701787 14 1 0 1.887861 1.169733 -1.708855 15 1 0 3.088359 1.137907 -0.440516 16 6 0 2.083195 -0.780364 -0.699870 17 1 0 3.086881 -1.140994 -0.435902 18 1 0 1.888502 -1.174784 -1.706304 19 8 0 -1.817108 -1.147245 -0.130059 20 8 0 -1.816431 1.147626 -0.131077 21 6 0 -2.552031 0.000476 0.276463 22 1 0 -3.544673 0.000536 -0.204420 23 1 0 -2.661752 0.001180 1.366677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399285 0.9975051 0.9284156 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 648.5639501323 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000526 -0.000520 0.000203 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423897 A.U. after 12 cycles NFock= 12 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 0.000110367 0.000178759 -0.000109955 2 6 -0.000003465 0.000059776 0.000111347 3 6 0.000191129 0.000038852 -0.000558733 4 6 0.000052234 -0.000041670 -0.000621340 5 6 0.000042618 -0.000041817 0.000172293 6 6 0.000103890 -0.000195414 -0.000165264 7 1 -0.000131554 -0.000004267 -0.000061481 8 1 -0.000025710 -0.000010245 -0.000005816 9 1 -0.000045659 0.000015035 -0.000018481 10 1 -0.000136502 0.000004461 -0.000062134 11 1 0.000205231 0.000014305 0.000092161 12 1 0.000182858 -0.000020765 0.000071105 13 6 -0.000186041 -0.000073625 -0.000064577 14 1 -0.000009236 -0.000021231 0.000005919 15 1 -0.000008187 0.000023929 0.000031846 16 6 -0.000227077 0.000070268 -0.000068351 17 1 -0.000003472 -0.000023890 0.000034573 18 1 -0.000006879 0.000021701 0.000005619 19 8 -0.000131964 -0.000479001 0.000788738 20 8 -0.000227926 0.000459071 0.000787471 21 6 -0.000053968 0.000024385 0.000165604 22 1 0.000220949 0.000005268 -0.000313678 23 1 0.000088364 -0.000003888 -0.000216865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788738 RMS 0.000213801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466166 RMS 0.000106748 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 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07504 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09507 0.10038 0.10656 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18991 Eigenvalues --- 0.23389 0.25510 0.25891 0.25955 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32033 0.32720 0.33947 0.35267 0.35274 Eigenvalues --- 0.35973 0.36064 0.37397 0.38791 0.39097 Eigenvalues --- 0.41528 0.41666 0.43834 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D52 1 0.56179 0.56169 0.17480 -0.17474 -0.15244 D40 R7 D3 D57 D62 1 0.15226 -0.12434 0.11767 -0.11765 0.11196 RFO step: Lambda0=5.784727888D-09 Lambda=-4.53157016D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05913858 RMS(Int)= 0.03285391 Iteration 2 RMS(Cart)= 0.04452050 RMS(Int)= 0.00460540 Iteration 3 RMS(Cart)= 0.00275519 RMS(Int)= 0.00389784 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00389784 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00389784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61377 -0.00014 0.00000 0.00020 -0.00027 2.61350 R2 2.66697 0.00019 0.00000 -0.00036 -0.00133 2.66564 R3 2.05468 0.00001 0.00000 -0.00095 -0.00095 2.05373 R4 4.36311 -0.00028 0.00000 -0.04338 -0.04374 4.31937 R5 2.05776 -0.00001 0.00000 0.00022 0.00022 2.05798 R6 2.86278 -0.00009 0.00000 0.00010 0.00100 2.86378 R7 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R8 2.04296 -0.00001 0.00000 0.00180 0.00180 2.04476 R9 2.62550 0.00047 0.00000 0.01021 0.01071 2.63621 R10 4.35801 -0.00028 0.00000 0.00245 0.00202 4.36004 R11 2.04307 -0.00001 0.00000 0.00079 0.00079 2.04385 R12 2.62615 0.00041 0.00000 0.00409 0.00412 2.63026 R13 2.61407 -0.00018 0.00000 -0.00260 -0.00305 2.61102 R14 2.05778 -0.00001 0.00000 0.00005 0.00005 2.05783 R15 2.86296 -0.00010 0.00000 -0.00171 -0.00083 2.86213 R16 2.05465 0.00001 0.00000 -0.00074 -0.00074 2.05391 R17 2.07561 -0.00001 0.00000 0.00009 0.00009 2.07570 R18 2.07627 0.00001 0.00000 -0.00009 -0.00009 2.07618 R19 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94584 R20 2.07622 0.00001 0.00000 0.00034 0.00034 2.07657 R21 2.07559 -0.00001 0.00000 0.00027 0.00027 2.07586 R22 2.68756 0.00009 0.00000 -0.00327 -0.00411 2.68344 R23 2.68790 0.00005 0.00000 -0.00669 -0.00715 2.68075 R24 2.08435 -0.00005 0.00000 0.00948 0.00948 2.09383 R25 2.07061 -0.00023 0.00000 -0.00722 -0.00722 2.06339 A1 2.06891 0.00001 0.00000 -0.00155 -0.00093 2.06798 A2 2.09706 -0.00003 0.00000 0.00049 0.00019 2.09725 A3 2.09108 0.00001 0.00000 -0.00015 -0.00057 2.09051 A4 1.70431 -0.00004 0.00000 -0.00621 -0.00540 1.69891 A5 2.07719 0.00001 0.00000 -0.00160 -0.00230 2.07489 A6 2.10481 -0.00001 0.00000 0.00065 0.00029 2.10510 A7 1.73629 0.00000 0.00000 0.00096 0.00124 1.73753 A8 1.64072 -0.00005 0.00000 0.01060 0.00936 1.65008 A9 2.02352 0.00004 0.00000 -0.00113 -0.00002 2.02349 A10 1.86709 0.00001 0.00000 0.00691 0.00711 1.87420 A11 1.54517 -0.00001 0.00000 0.00587 0.00534 1.55051 A12 1.80288 -0.00018 0.00000 -0.02938 -0.02480 1.77808 A13 2.21906 -0.00001 0.00000 -0.00044 0.00098 2.22004 A14 1.90559 0.00005 0.00000 -0.00737 -0.01420 1.89139 A15 2.02220 0.00006 0.00000 0.01608 0.01974 2.04194 A16 1.86839 0.00001 0.00000 -0.00491 -0.00459 1.86380 A17 2.21815 -0.00001 0.00000 0.00808 0.00936 2.22750 A18 1.90517 0.00006 0.00000 -0.00324 -0.01058 1.89459 A19 1.54688 -0.00002 0.00000 -0.00980 -0.01022 1.53667 A20 1.80302 -0.00020 0.00000 -0.03177 -0.02741 1.77560 A21 2.02171 0.00005 0.00000 0.02069 0.02410 2.04581 A22 1.70547 -0.00004 0.00000 -0.01663 -0.01581 1.68966 A23 1.73624 -0.00001 0.00000 0.00049 0.00079 1.73703 A24 1.64176 -0.00005 0.00000 0.00172 0.00047 1.64223 A25 2.07701 0.00001 0.00000 0.00004 -0.00073 2.07628 A26 2.10424 0.00000 0.00000 0.00568 0.00528 2.10952 A27 2.02335 0.00003 0.00000 0.00058 0.00168 2.02503 A28 2.06859 0.00002 0.00000 0.00135 0.00199 2.07058 A29 2.09115 0.00000 0.00000 -0.00090 -0.00132 2.08983 A30 2.09719 -0.00004 0.00000 -0.00064 -0.00094 2.09625 A31 1.92335 0.00000 0.00000 -0.00110 -0.00101 1.92234 A32 1.88597 -0.00004 0.00000 0.00003 0.00011 1.88608 A33 1.96895 0.00003 0.00000 -0.00023 -0.00052 1.96843 A34 1.83802 0.00001 0.00000 0.00070 0.00066 1.83867 A35 1.93705 -0.00001 0.00000 -0.00053 -0.00028 1.93677 A36 1.90506 0.00000 0.00000 0.00124 0.00116 1.90621 A37 1.96893 0.00004 0.00000 -0.00008 -0.00041 1.96852 A38 1.88581 -0.00004 0.00000 0.00142 0.00153 1.88734 A39 1.92337 0.00000 0.00000 -0.00113 -0.00104 1.92233 A40 1.90514 -0.00001 0.00000 0.00037 0.00029 1.90543 A41 1.93697 -0.00001 0.00000 0.00016 0.00042 1.93740 A42 1.83818 0.00002 0.00000 -0.00072 -0.00077 1.83741 A43 1.86394 -0.00027 0.00000 -0.01929 -0.04583 1.81811 A44 1.86382 -0.00027 0.00000 -0.01818 -0.04377 1.82005 A45 1.87728 0.00041 0.00000 -0.00750 -0.02907 1.84821 A46 1.91822 -0.00017 0.00000 0.00554 0.01010 1.92832 A47 1.91417 -0.00014 0.00000 -0.00767 -0.00162 1.91255 A48 1.91821 -0.00018 0.00000 0.00559 0.01012 1.92832 A49 1.91383 -0.00014 0.00000 -0.00430 0.00174 1.91557 A50 1.92162 0.00022 0.00000 0.00792 0.00761 1.92923 D1 1.14887 0.00000 0.00000 0.00719 0.00608 1.15495 D2 2.98742 -0.00001 0.00000 0.00405 0.00359 2.99101 D3 -0.58395 0.00009 0.00000 -0.00167 -0.00172 -0.58568 D4 -1.74868 0.00005 0.00000 0.01277 0.01206 -1.73662 D5 0.08987 0.00003 0.00000 0.00964 0.00956 0.09944 D6 2.80168 0.00013 0.00000 0.00391 0.00425 2.80594 D7 -0.00047 0.00000 0.00000 0.00484 0.00484 0.00437 D8 -2.89838 0.00005 0.00000 0.00582 0.00619 -2.89219 D9 2.89793 -0.00005 0.00000 -0.00063 -0.00100 2.89693 D10 0.00002 0.00000 0.00000 0.00035 0.00035 0.00038 D11 -0.99462 0.00000 0.00000 -0.00028 0.00093 -0.99369 D12 3.04431 0.00002 0.00000 -0.00345 -0.00369 3.04061 D13 1.01531 -0.00002 0.00000 -0.01892 -0.02311 0.99220 D14 -3.11062 0.00001 0.00000 0.00286 0.00450 -3.10612 D15 0.92831 0.00002 0.00000 -0.00030 -0.00012 0.92819 D16 -1.10069 -0.00002 0.00000 -0.01578 -0.01954 -1.12023 D17 1.12799 -0.00002 0.00000 0.00149 0.00219 1.13018 D18 -1.11627 0.00000 0.00000 -0.00167 -0.00243 -1.11870 D19 3.13792 -0.00004 0.00000 -0.01715 -0.02185 3.11607 D20 2.72831 -0.00007 0.00000 0.00530 0.00526 2.73358 D21 -1.55515 -0.00007 0.00000 0.00557 0.00558 -1.54958 D22 0.55256 -0.00008 0.00000 0.00701 0.00678 0.55934 D23 0.95979 0.00001 0.00000 0.00594 0.00578 0.96556 D24 2.95951 0.00001 0.00000 0.00621 0.00609 2.96560 D25 -1.21596 0.00000 0.00000 0.00765 0.00729 -1.20867 D26 -0.83048 0.00003 0.00000 -0.00039 -0.00044 -0.83092 D27 1.16924 0.00002 0.00000 -0.00012 -0.00013 1.16911 D28 -3.00623 0.00001 0.00000 0.00132 0.00107 -3.00515 D29 0.00066 0.00000 0.00000 -0.00540 -0.00541 -0.00475 D30 -1.77202 0.00003 0.00000 0.00804 0.00781 -1.76421 D31 1.94121 -0.00020 0.00000 -0.04604 -0.04381 1.89741 D32 1.77040 -0.00001 0.00000 0.00801 0.00819 1.77859 D33 -0.00229 0.00001 0.00000 0.02145 0.02141 0.01913 D34 -2.57223 -0.00021 0.00000 -0.03263 -0.03021 -2.60244 D35 -1.93929 0.00018 0.00000 0.02854 0.02619 -1.91310 D36 2.57121 0.00021 0.00000 0.04198 0.03941 2.61062 D37 0.00126 -0.00001 0.00000 -0.01209 -0.01221 -0.01095 D38 -2.05966 -0.00001 0.00000 -0.21732 -0.21403 -2.27369 D39 -0.07747 -0.00006 0.00000 -0.22667 -0.22312 -0.30060 D40 2.56731 0.00009 0.00000 -0.21364 -0.21258 2.35473 D41 0.99349 0.00000 0.00000 0.00956 0.00837 1.00186 D42 3.10961 -0.00001 0.00000 0.00512 0.00349 3.11311 D43 -1.12894 0.00002 0.00000 0.00618 0.00545 -1.12348 D44 -3.04550 -0.00002 0.00000 0.01348 0.01364 -3.03186 D45 -0.92938 -0.00002 0.00000 0.00903 0.00877 -0.92061 D46 1.11526 0.00000 0.00000 0.01009 0.01073 1.12598 D47 -1.01656 0.00002 0.00000 0.02949 0.03383 -0.98273 D48 1.09956 0.00001 0.00000 0.02505 0.02895 1.12851 D49 -3.13899 0.00004 0.00000 0.02611 0.03091 -3.10808 D50 0.07549 0.00008 0.00000 0.24571 0.24190 0.31739 D51 2.05904 0.00002 0.00000 0.22346 0.21989 2.27893 D52 -2.56603 -0.00009 0.00000 0.20191 0.20027 -2.36576 D53 -1.14914 -0.00001 0.00000 -0.00548 -0.00432 -1.15345 D54 1.74791 -0.00005 0.00000 -0.00649 -0.00573 1.74218 D55 -2.98829 0.00002 0.00000 0.00411 0.00458 -2.98371 D56 -0.09125 -0.00002 0.00000 0.00309 0.00316 -0.08808 D57 0.58550 -0.00009 0.00000 -0.01244 -0.01241 0.57309 D58 -2.80064 -0.00014 0.00000 -0.01345 -0.01382 -2.81446 D59 1.21499 0.00001 0.00000 -0.00033 0.00000 1.21498 D60 -2.96050 0.00000 0.00000 0.00105 0.00115 -2.95935 D61 -0.96066 -0.00001 0.00000 0.00038 0.00053 -0.96013 D62 -0.55543 0.00008 0.00000 0.01709 0.01734 -0.53809 D63 1.55227 0.00007 0.00000 0.01847 0.01849 1.57076 D64 -2.73108 0.00007 0.00000 0.01780 0.01788 -2.71321 D65 3.00570 -0.00002 0.00000 0.00121 0.00143 3.00714 D66 -1.16978 -0.00003 0.00000 0.00259 0.00259 -1.16720 D67 0.83005 -0.00004 0.00000 0.00192 0.00197 0.83202 D68 0.00166 0.00000 0.00000 -0.01368 -0.01366 -0.01201 D69 -2.09497 0.00003 0.00000 -0.01567 -0.01553 -2.11050 D70 2.16985 0.00002 0.00000 -0.01510 -0.01501 2.15485 D71 -2.16659 -0.00002 0.00000 -0.01165 -0.01173 -2.17832 D72 2.01997 0.00001 0.00000 -0.01364 -0.01360 2.00637 D73 0.00161 0.00000 0.00000 -0.01308 -0.01308 -0.01147 D74 2.09844 -0.00003 0.00000 -0.01293 -0.01306 2.08538 D75 0.00182 0.00000 0.00000 -0.01492 -0.01492 -0.01311 D76 -2.01655 -0.00001 0.00000 -0.01436 -0.01440 -2.03095 D77 -0.12207 -0.00015 0.00000 -0.38248 -0.38028 -0.50236 D78 1.96585 -0.00022 0.00000 -0.37704 -0.37980 1.58606 D79 -2.20244 -0.00014 0.00000 -0.36859 -0.36486 -2.56730 D80 0.12282 0.00014 0.00000 0.37532 0.37318 0.49600 D81 -1.96512 0.00021 0.00000 0.36991 0.37271 -1.59240 D82 2.20341 0.00013 0.00000 0.35928 0.35554 2.55894 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.687047 0.001800 NO RMS Displacement 0.100792 0.001200 NO Predicted change in Energy=-4.844659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820483 0.702699 1.539514 2 6 0 1.116003 1.363722 0.361199 3 6 0 -0.722183 0.691815 -0.819516 4 6 0 -0.729570 -0.691099 -0.820906 5 6 0 1.130259 -1.368637 0.364546 6 6 0 0.825556 -0.707887 1.539127 7 1 0 0.369110 1.240584 2.368997 8 1 0 0.976537 2.442768 0.314158 9 1 0 0.992031 -2.447666 0.315403 10 1 0 0.377535 -1.248870 2.368545 11 1 0 -0.416813 -1.352283 -1.617646 12 1 0 -0.415832 1.345188 -1.625785 13 6 0 2.110324 0.780374 -0.622474 14 1 0 1.922581 1.176242 -1.629723 15 1 0 3.111353 1.141883 -0.349857 16 6 0 2.111347 -0.778493 -0.626984 17 1 0 3.116784 -1.139478 -0.369485 18 1 0 1.912597 -1.169460 -1.634129 19 8 0 -1.764087 -1.129249 0.000749 20 8 0 -1.764394 1.136184 -0.005621 21 6 0 -2.609062 0.004621 0.130380 22 1 0 -3.384859 0.002531 -0.660702 23 1 0 -3.070901 0.005627 1.119798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383007 0.000000 3 C 2.818680 2.285711 0.000000 4 C 3.149114 3.004297 1.382934 0.000000 5 C 2.401446 2.732398 3.013139 2.307232 0.000000 6 C 1.410595 2.400717 3.149264 2.826386 1.381693 7 H 1.086785 2.145755 3.414481 3.887670 3.377159 8 H 2.133938 1.089037 2.690112 3.744368 3.814836 9 H 3.384180 3.813679 3.752720 2.709360 1.088956 10 H 2.166129 3.376449 3.890934 3.421899 2.144050 11 H 3.965036 3.693513 2.215536 1.081561 2.514515 12 H 3.458379 2.508978 1.082043 2.211950 3.703601 13 C 2.518713 1.515449 2.840734 3.204623 2.559879 14 H 3.388646 2.156267 2.808181 3.342910 3.328857 15 H 3.001782 2.129844 3.888334 4.281869 3.276861 16 C 2.924717 2.560528 3.198088 2.848869 1.514574 17 H 3.508687 3.286797 4.277129 3.898623 2.130163 18 H 3.843137 3.321583 3.327162 2.805567 2.155557 19 O 3.521908 3.826192 2.252703 1.391875 2.926926 20 O 3.042522 2.912562 1.395023 2.252667 3.845798 21 C 3.772897 3.971970 2.221452 2.218437 3.990388 22 H 4.797509 4.811953 2.755028 2.749063 4.828823 23 H 3.975543 4.466549 3.122221 3.119870 4.484278 6 7 8 9 10 6 C 0.000000 7 H 2.166464 0.000000 8 H 3.383781 2.456945 0.000000 9 H 2.133552 4.267138 4.890458 0.000000 10 H 1.086885 2.489468 4.267024 2.455628 0.000000 11 H 3.453107 4.820161 4.480592 2.630852 4.065883 12 H 3.971503 4.072512 2.628070 4.487318 4.828378 13 C 2.921998 3.491779 2.219529 3.542659 4.008314 14 H 3.846430 4.290358 2.505546 4.216888 4.924884 15 H 3.494966 3.862876 2.586630 4.221251 4.536427 16 C 2.519977 4.010981 3.542607 2.219707 3.492929 17 H 3.013104 4.551230 4.228535 2.587471 3.874565 18 H 3.385892 4.920944 4.209540 2.506377 4.287671 19 O 3.041448 3.971805 4.513153 3.071386 3.194889 20 O 3.534782 3.193986 3.053215 4.532649 3.989111 21 C 3.780058 3.925369 4.339915 4.360712 3.937053 22 H 4.803285 4.980375 5.091845 5.110128 4.989785 23 H 3.983380 3.862549 4.792752 4.813845 3.876189 11 12 13 14 15 11 H 0.000000 12 H 2.697483 0.000000 13 C 3.453261 2.776169 0.000000 14 H 3.444756 2.344511 1.098413 0.000000 15 H 4.502900 3.756376 1.098666 1.747117 0.000000 16 C 2.775291 3.448805 1.558873 2.205019 2.182809 17 H 3.753599 4.497914 2.182383 2.894284 2.281452 18 H 2.336632 3.427114 2.205537 2.345728 2.903219 19 O 2.117567 3.253650 4.364187 4.643839 5.389887 20 O 3.256848 2.118308 3.939613 4.029031 4.887887 21 C 3.114922 3.113116 4.841611 5.000645 5.852106 22 H 3.400082 3.398416 5.550094 5.521369 6.602691 23 H 4.047431 4.047473 5.520945 5.819370 6.455326 16 17 18 19 20 16 C 0.000000 17 H 1.098872 0.000000 18 H 1.098498 1.746508 0.000000 19 O 3.941582 4.894903 4.023984 0.000000 20 O 4.367315 5.397863 4.635547 2.265442 0.000000 21 C 4.844495 5.860388 4.993732 1.420017 1.418590 22 H 5.551524 6.607599 5.512184 2.084550 2.083317 23 H 5.524652 6.466581 5.813793 2.061062 2.061963 21 22 23 21 C 0.000000 22 H 1.108006 0.000000 23 H 1.091899 1.807972 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 0.830927 0.695596 1.467318 2 6 0 1.099222 1.364586 0.286988 3 6 0 -0.762081 0.694554 -0.858038 4 6 0 -0.765701 -0.688341 -0.867723 5 6 0 1.121045 -1.367691 0.273325 6 6 0 0.839862 -0.714942 1.458201 7 1 0 0.396023 1.227151 2.309582 8 1 0 0.955816 2.443491 0.249552 9 1 0 0.984754 -2.446796 0.220569 10 1 0 0.411269 -1.262220 2.293732 11 1 0 -0.468338 -1.343789 -1.675026 12 1 0 -0.474936 1.353673 -1.666695 13 6 0 2.073755 0.790063 -0.721373 14 1 0 1.863307 1.191479 -1.721916 15 1 0 3.079420 1.152792 -0.468126 16 6 0 2.078959 -0.768739 -0.735433 17 1 0 3.090688 -1.128383 -0.501810 18 1 0 1.859669 -1.154173 -1.740445 19 8 0 -1.781101 -1.134429 -0.026720 20 8 0 -1.787762 1.130991 -0.019234 21 6 0 -2.626202 -0.003799 0.127968 22 1 0 -3.418824 -0.003331 -0.646258 23 1 0 -3.066655 -0.010109 1.127070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697676 0.9967716 0.9246077 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 649.6472052982 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003604 -0.000916 -0.001441 Ang= -0.46 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489929493 A.U. after 14 cycles NFock= 14 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 0.000186704 0.000206524 0.000114384 2 6 0.000153068 0.000144967 -0.000011935 3 6 0.001810501 0.001583840 -0.000768955 4 6 0.003452288 -0.001537804 -0.000328315 5 6 -0.000264504 -0.000312730 -0.000480812 6 6 0.000294664 -0.000078525 0.000595758 7 1 -0.000167371 -0.000013893 -0.000047457 8 1 0.000027264 -0.000038215 -0.000137785 9 1 0.000206894 -0.000002065 -0.000039078 10 1 -0.000108431 0.000005336 -0.000033304 11 1 -0.000121247 0.000015300 -0.000138973 12 1 0.000039998 0.000058174 0.000029156 13 6 -0.000386238 -0.000419021 -0.000006886 14 1 -0.000017215 -0.000120850 0.000084055 15 1 -0.000086508 -0.000017835 0.000095751 16 6 -0.000010530 0.000472053 0.000003045 17 1 -0.000128568 0.000008627 0.000079043 18 1 -0.000040483 0.000123891 0.000101434 19 8 -0.005340790 -0.001851890 -0.001724211 20 8 -0.004090967 0.001995433 -0.001634736 21 6 0.001612341 -0.000253283 0.003285394 22 1 0.002269467 -0.000092523 0.000290181 23 1 0.000709663 0.000124491 0.000674244 ------------------------------------------------------------------- Cartesian Forces: Max 0.005340790 RMS 0.001207030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734852 RMS 0.000561550 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 0.00188 0.00288 0.00412 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 0.05187 Eigenvalues --- 0.05190 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09514 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14558 0.18548 0.18960 Eigenvalues --- 0.22670 0.25197 0.25518 0.25888 0.28331 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32733 0.33952 0.35262 0.35271 Eigenvalues --- 0.35972 0.36063 0.36914 0.38788 0.39039 Eigenvalues --- 0.41436 0.41514 0.43831 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D40 1 -0.56254 -0.56119 -0.17516 0.17464 -0.15574 D52 R7 D57 D3 D22 1 0.15488 0.12353 0.11778 -0.11775 0.11201 RFO step: Lambda0=9.927921915D-06 Lambda=-1.72197437D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05530060 RMS(Int)= 0.00369675 Iteration 2 RMS(Cart)= 0.00444588 RMS(Int)= 0.00122758 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00122756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 0.00027 0.00000 -0.00028 -0.00045 2.61305 R2 2.66564 0.00053 0.00000 0.00267 0.00232 2.66796 R3 2.05373 0.00003 0.00000 0.00055 0.00055 2.05428 R4 4.31937 -0.00022 0.00000 0.02897 0.02887 4.34824 R5 2.05798 -0.00004 0.00000 -0.00028 -0.00028 2.05770 R6 2.86378 -0.00026 0.00000 -0.00197 -0.00168 2.86211 R7 2.61337 0.00205 0.00000 0.00147 0.00128 2.61465 R8 2.04476 0.00002 0.00000 -0.00117 -0.00117 2.04359 R9 2.63621 0.00203 0.00000 -0.00199 -0.00183 2.63439 R10 4.36004 -0.00020 0.00000 -0.00329 -0.00342 4.35661 R11 2.04385 0.00006 0.00000 -0.00044 -0.00044 2.04342 R12 2.63026 0.00273 0.00000 0.00402 0.00398 2.63424 R13 2.61102 0.00060 0.00000 0.00203 0.00187 2.61290 R14 2.05783 -0.00002 0.00000 -0.00011 -0.00011 2.05772 R15 2.86213 -0.00014 0.00000 -0.00042 -0.00014 2.86199 R16 2.05391 0.00002 0.00000 0.00038 0.00038 2.05429 R17 2.07570 -0.00012 0.00000 -0.00032 -0.00032 2.07538 R18 2.07618 -0.00006 0.00000 0.00012 0.00012 2.07630 R19 2.94584 -0.00023 0.00000 -0.00342 -0.00268 2.94317 R20 2.07657 -0.00010 0.00000 -0.00028 -0.00028 2.07629 R21 2.07586 -0.00013 0.00000 -0.00035 -0.00035 2.07551 R22 2.68344 -0.00062 0.00000 0.00133 0.00109 2.68453 R23 2.68075 -0.00025 0.00000 0.00436 0.00429 2.68503 R24 2.09383 -0.00180 0.00000 -0.00759 -0.00759 2.08624 R25 2.06339 0.00031 0.00000 0.00359 0.00359 2.06698 A1 2.06798 0.00007 0.00000 0.00068 0.00088 2.06886 A2 2.09725 -0.00004 0.00000 -0.00038 -0.00047 2.09677 A3 2.09051 -0.00003 0.00000 -0.00030 -0.00043 2.09008 A4 1.69891 0.00020 0.00000 0.00070 0.00098 1.69990 A5 2.07489 0.00012 0.00000 0.00286 0.00262 2.07751 A6 2.10510 -0.00023 0.00000 0.00002 -0.00010 2.10500 A7 1.73753 -0.00011 0.00000 -0.00205 -0.00197 1.73556 A8 1.65008 -0.00013 0.00000 -0.00496 -0.00537 1.64472 A9 2.02349 0.00012 0.00000 -0.00029 0.00006 2.02355 A10 1.87420 -0.00015 0.00000 -0.00521 -0.00516 1.86904 A11 1.55051 0.00028 0.00000 -0.00288 -0.00311 1.54741 A12 1.77808 0.00014 0.00000 0.00693 0.00839 1.78647 A13 2.22004 -0.00020 0.00000 -0.00022 0.00029 2.22033 A14 1.89139 0.00002 0.00000 0.01232 0.01016 1.90155 A15 2.04194 0.00004 0.00000 -0.01189 -0.01074 2.03121 A16 1.86380 -0.00008 0.00000 0.00347 0.00359 1.86739 A17 2.22750 -0.00024 0.00000 -0.00620 -0.00576 2.22174 A18 1.89459 -0.00018 0.00000 0.00917 0.00682 1.90141 A19 1.53667 0.00033 0.00000 0.00787 0.00771 1.54437 A20 1.77560 0.00036 0.00000 0.01167 0.01296 1.78857 A21 2.04581 0.00013 0.00000 -0.01536 -0.01422 2.03159 A22 1.68966 0.00018 0.00000 0.00783 0.00810 1.69776 A23 1.73703 0.00000 0.00000 -0.00048 -0.00039 1.73664 A24 1.64223 -0.00013 0.00000 -0.00053 -0.00094 1.64128 A25 2.07628 0.00013 0.00000 0.00172 0.00145 2.07773 A26 2.10952 -0.00028 0.00000 -0.00260 -0.00271 2.10681 A27 2.02503 0.00013 0.00000 -0.00199 -0.00163 2.02340 A28 2.07058 -0.00005 0.00000 -0.00145 -0.00124 2.06934 A29 2.08983 0.00004 0.00000 0.00042 0.00028 2.09011 A30 2.09625 0.00001 0.00000 0.00023 0.00013 2.09638 A31 1.92234 -0.00005 0.00000 0.00085 0.00088 1.92322 A32 1.88608 -0.00016 0.00000 -0.00108 -0.00105 1.88504 A33 1.96843 0.00030 0.00000 0.00125 0.00116 1.96959 A34 1.83867 0.00009 0.00000 -0.00014 -0.00015 1.83852 A35 1.93677 -0.00011 0.00000 -0.00034 -0.00025 1.93652 A36 1.90621 -0.00010 0.00000 -0.00068 -0.00072 1.90550 A37 1.96852 0.00021 0.00000 0.00108 0.00097 1.96949 A38 1.88734 -0.00013 0.00000 -0.00130 -0.00127 1.88607 A39 1.92233 -0.00004 0.00000 0.00016 0.00019 1.92252 A40 1.90543 -0.00006 0.00000 0.00015 0.00012 1.90556 A41 1.93740 -0.00008 0.00000 -0.00076 -0.00067 1.93672 A42 1.83741 0.00008 0.00000 0.00063 0.00061 1.83803 A43 1.81811 -0.00058 0.00000 0.03879 0.03024 1.84835 A44 1.82005 -0.00053 0.00000 0.03620 0.02809 1.84815 A45 1.84821 0.00237 0.00000 0.03160 0.02492 1.87313 A46 1.92832 -0.00169 0.00000 -0.01590 -0.01424 1.91408 A47 1.91255 -0.00006 0.00000 0.00069 0.00231 1.91486 A48 1.92832 -0.00160 0.00000 -0.01541 -0.01377 1.91456 A49 1.91557 -0.00019 0.00000 -0.00287 -0.00128 1.91429 A50 1.92923 0.00120 0.00000 0.00292 0.00277 1.93200 D1 1.15495 0.00006 0.00000 -0.00150 -0.00185 1.15310 D2 2.99101 0.00008 0.00000 -0.00268 -0.00283 2.98818 D3 -0.58568 0.00014 0.00000 0.00393 0.00391 -0.58176 D4 -1.73662 0.00005 0.00000 -0.00146 -0.00169 -1.73831 D5 0.09944 0.00008 0.00000 -0.00264 -0.00266 0.09677 D6 2.80594 0.00013 0.00000 0.00398 0.00408 2.81002 D7 0.00437 -0.00005 0.00000 -0.00464 -0.00464 -0.00027 D8 -2.89219 -0.00001 0.00000 -0.00103 -0.00091 -2.89309 D9 2.89693 -0.00004 0.00000 -0.00469 -0.00482 2.89211 D10 0.00038 -0.00001 0.00000 -0.00109 -0.00108 -0.00071 D11 -0.99369 0.00003 0.00000 -0.00100 -0.00061 -0.99431 D12 3.04061 0.00017 0.00000 0.00152 0.00140 3.04201 D13 0.99220 0.00005 0.00000 0.01377 0.01242 1.00461 D14 -3.10612 -0.00012 0.00000 -0.00366 -0.00312 -3.10924 D15 0.92819 0.00002 0.00000 -0.00114 -0.00111 0.92708 D16 -1.12023 -0.00010 0.00000 0.01111 0.00991 -1.11032 D17 1.13018 -0.00019 0.00000 -0.00186 -0.00162 1.12856 D18 -1.11870 -0.00005 0.00000 0.00066 0.00039 -1.11831 D19 3.11607 -0.00017 0.00000 0.01292 0.01141 3.12748 D20 2.73358 0.00000 0.00000 -0.00276 -0.00276 2.73082 D21 -1.54958 0.00000 0.00000 -0.00307 -0.00306 -1.55264 D22 0.55934 -0.00005 0.00000 -0.00388 -0.00395 0.55539 D23 0.96556 -0.00011 0.00000 -0.00052 -0.00058 0.96498 D24 2.96560 -0.00012 0.00000 -0.00083 -0.00088 2.96471 D25 -1.20867 -0.00016 0.00000 -0.00164 -0.00177 -1.21044 D26 -0.83092 0.00006 0.00000 0.00442 0.00440 -0.82652 D27 1.16911 0.00005 0.00000 0.00411 0.00410 1.17321 D28 -3.00515 0.00001 0.00000 0.00330 0.00321 -3.00194 D29 -0.00475 -0.00001 0.00000 0.00243 0.00243 -0.00231 D30 -1.76421 -0.00028 0.00000 -0.00824 -0.00827 -1.77248 D31 1.89741 0.00029 0.00000 0.02132 0.02198 1.91938 D32 1.77859 0.00014 0.00000 -0.00595 -0.00594 1.77265 D33 0.01913 -0.00013 0.00000 -0.01662 -0.01665 0.00248 D34 -2.60244 0.00044 0.00000 0.01294 0.01360 -2.58884 D35 -1.91310 -0.00010 0.00000 -0.00861 -0.00935 -1.92245 D36 2.61062 -0.00037 0.00000 -0.01928 -0.02005 2.59057 D37 -0.01095 0.00019 0.00000 0.01027 0.01019 -0.00075 D38 -2.27369 0.00132 0.00000 0.11554 0.11633 -2.15735 D39 -0.30060 0.00122 0.00000 0.11739 0.11823 -0.18237 D40 2.35473 0.00092 0.00000 0.11821 0.11828 2.47301 D41 1.00186 -0.00007 0.00000 -0.00332 -0.00371 0.99815 D42 3.11311 0.00011 0.00000 0.00045 -0.00010 3.11301 D43 -1.12348 0.00021 0.00000 -0.00180 -0.00205 -1.12554 D44 -3.03186 -0.00022 0.00000 -0.00638 -0.00629 -3.03815 D45 -0.92061 -0.00004 0.00000 -0.00262 -0.00269 -0.92330 D46 1.12598 0.00006 0.00000 -0.00487 -0.00464 1.12134 D47 -0.98273 0.00001 0.00000 -0.01960 -0.01816 -1.00090 D48 1.12851 0.00019 0.00000 -0.01584 -0.01456 1.11396 D49 -3.10808 0.00029 0.00000 -0.01809 -0.01651 -3.12459 D50 0.31739 -0.00148 0.00000 -0.13280 -0.13379 0.18360 D51 2.27893 -0.00148 0.00000 -0.12037 -0.12128 2.15766 D52 -2.36576 -0.00087 0.00000 -0.10887 -0.10924 -2.47501 D53 -1.15345 0.00003 0.00000 0.00165 0.00203 -1.15142 D54 1.74218 0.00000 0.00000 -0.00194 -0.00170 1.74048 D55 -2.98371 -0.00010 0.00000 -0.00297 -0.00283 -2.98654 D56 -0.08808 -0.00013 0.00000 -0.00657 -0.00655 -0.09464 D57 0.57309 -0.00007 0.00000 0.00535 0.00536 0.57845 D58 -2.81446 -0.00010 0.00000 0.00175 0.00163 -2.81283 D59 1.21498 0.00009 0.00000 0.00238 0.00250 1.21748 D60 -2.95935 0.00007 0.00000 0.00236 0.00240 -2.95695 D61 -0.96013 0.00007 0.00000 0.00247 0.00253 -0.95760 D62 -0.53809 0.00001 0.00000 -0.00604 -0.00596 -0.54405 D63 1.57076 -0.00001 0.00000 -0.00606 -0.00606 1.56470 D64 -2.71321 -0.00001 0.00000 -0.00595 -0.00593 -2.71914 D65 3.00714 0.00005 0.00000 0.00120 0.00127 3.00841 D66 -1.16720 0.00002 0.00000 0.00118 0.00117 -1.16603 D67 0.83202 0.00003 0.00000 0.00129 0.00130 0.83332 D68 -0.01201 0.00002 0.00000 0.00488 0.00488 -0.00713 D69 -2.11050 0.00008 0.00000 0.00572 0.00577 -2.10473 D70 2.15485 0.00007 0.00000 0.00531 0.00534 2.16018 D71 -2.17832 -0.00006 0.00000 0.00308 0.00305 -2.17527 D72 2.00637 0.00000 0.00000 0.00392 0.00394 2.01031 D73 -0.01147 -0.00002 0.00000 0.00351 0.00351 -0.00796 D74 2.08538 -0.00006 0.00000 0.00385 0.00381 2.08919 D75 -0.01311 0.00001 0.00000 0.00470 0.00470 -0.00841 D76 -2.03095 -0.00001 0.00000 0.00428 0.00426 -2.02668 D77 -0.50236 0.00151 0.00000 0.20710 0.20743 -0.29493 D78 1.58606 0.00008 0.00000 0.19878 0.19777 1.78383 D79 -2.56730 0.00045 0.00000 0.19252 0.19350 -2.37381 D80 0.49600 -0.00135 0.00000 -0.20127 -0.20155 0.29445 D81 -1.59240 0.00013 0.00000 -0.19263 -0.19159 -1.78400 D82 2.55894 -0.00020 0.00000 -0.18423 -0.18525 2.37369 Item Value Threshold Converged? Maximum Force 0.002735 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.360254 0.001800 NO RMS Displacement 0.055205 0.001200 NO Predicted change in Energy=-1.133609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785753 0.704986 1.530110 2 6 0 1.106740 1.366259 0.358901 3 6 0 -0.716447 0.690993 -0.871774 4 6 0 -0.717584 -0.692618 -0.871055 5 6 0 1.111774 -1.367276 0.359087 6 6 0 0.788571 -0.706833 1.530058 7 1 0 0.317584 1.243495 2.350209 8 1 0 0.968226 2.445013 0.306115 9 1 0 0.976041 -2.446376 0.306010 10 1 0 0.323138 -1.247293 2.350441 11 1 0 -0.389210 -1.348518 -1.665562 12 1 0 -0.388595 1.344375 -1.668694 13 6 0 2.116327 0.779925 -0.605900 14 1 0 1.948747 1.175380 -1.616679 15 1 0 3.112899 1.139422 -0.314670 16 6 0 2.115270 -0.777526 -0.609882 17 1 0 3.113732 -1.139900 -0.328895 18 1 0 1.939108 -1.167813 -1.621285 19 8 0 -1.784743 -1.143858 -0.095981 20 8 0 -1.783451 1.145007 -0.097972 21 6 0 -2.581082 0.001096 0.174224 22 1 0 -3.467735 0.000674 -0.483530 23 1 0 -2.880262 0.002504 1.226312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382767 0.000000 3 C 2.832993 2.300991 0.000000 4 C 3.158942 3.013291 1.383611 0.000000 5 C 2.402469 2.733540 3.015607 2.305421 0.000000 6 C 1.411823 2.402198 3.160347 2.834439 1.382685 7 H 1.087076 2.145493 3.428651 3.898287 3.378080 8 H 2.135217 1.088890 2.702245 3.751321 3.815358 9 H 3.386106 3.815242 3.754301 2.707307 1.088897 10 H 2.167568 3.378005 3.901328 3.430569 2.145188 11 H 3.976146 3.702207 2.212869 1.081331 2.520419 12 H 3.467024 2.519453 1.081423 2.212194 3.703519 13 C 2.517654 1.514562 2.846614 3.204644 2.559453 14 H 3.387640 2.155998 2.809408 3.339864 3.327052 15 H 3.001259 2.128339 3.895555 4.282352 3.277497 16 C 2.923187 2.559588 3.200587 2.846135 1.514500 17 H 3.504139 3.283583 4.279855 3.895251 2.129049 18 H 3.843032 3.321972 3.326996 2.801191 2.155491 19 O 3.559473 3.855941 2.260484 1.393982 2.940547 20 O 3.073285 2.934432 1.394057 2.260662 3.860415 21 C 3.697225 3.936726 2.246538 2.246435 3.942564 22 H 4.758463 4.847715 2.863016 2.862544 4.853164 23 H 3.745056 4.302141 3.091614 3.091814 4.308681 6 7 8 9 10 6 C 0.000000 7 H 2.167546 0.000000 8 H 3.385919 2.458719 0.000000 9 H 2.135286 4.269363 4.891395 0.000000 10 H 1.087085 2.490794 4.269488 2.458410 0.000000 11 H 3.465677 4.831615 4.485646 2.637479 4.079947 12 H 3.978088 4.081720 2.636709 4.486811 4.834951 13 C 2.921593 3.491268 2.218654 3.541306 4.008128 14 H 3.845866 4.289700 2.504101 4.214262 4.924428 15 H 3.494880 3.863443 2.586419 4.220113 4.536738 16 C 2.518824 4.009780 3.541118 2.218504 3.492268 17 H 3.008259 4.547153 4.225876 2.584512 3.870114 18 H 3.386326 4.921027 4.208324 2.505332 4.288623 19 O 3.075214 4.012864 4.540981 3.078974 3.230920 20 O 3.563017 3.227636 3.070020 4.547090 4.019396 21 C 3.700542 3.831544 4.311347 4.319793 3.837824 22 H 4.761433 4.889102 5.126020 5.134060 4.894848 23 H 3.749101 3.609630 4.650104 4.659940 3.617656 11 12 13 14 15 11 H 0.000000 12 H 2.692895 0.000000 13 C 3.454109 2.778987 0.000000 14 H 3.440712 2.344020 1.098244 0.000000 15 H 4.503279 3.759766 1.098731 1.746931 0.000000 16 C 2.777213 3.448606 1.557456 2.203454 2.181078 17 H 3.755104 4.498108 2.181118 2.894149 2.279367 18 H 2.335739 3.425133 2.203655 2.343218 2.899718 19 O 2.110209 3.257907 4.379418 4.650842 5.408151 20 O 3.258668 2.110104 3.949626 4.029478 4.901146 21 C 3.163949 3.163502 4.825021 5.010552 5.827197 22 H 3.562981 3.562479 5.639500 5.657052 6.680570 23 H 4.048893 4.048467 5.378409 5.725169 6.291676 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.098314 1.746652 0.000000 19 O 3.950747 4.904011 4.024201 0.000000 20 O 4.377010 5.408930 4.639727 2.288866 0.000000 21 C 4.824604 5.829743 5.002232 1.420594 1.420858 22 H 5.638396 6.681357 5.647460 2.071861 2.072430 23 H 5.379164 6.296961 5.718809 2.064647 2.064469 21 22 23 21 C 0.000000 22 H 1.103990 0.000000 23 H 1.093800 1.807951 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 0.815695 0.704043 1.467718 2 6 0 1.101867 1.366419 0.288139 3 6 0 -0.756409 0.691376 -0.889012 4 6 0 -0.756957 -0.692236 -0.889416 5 6 0 1.108024 -1.367113 0.285893 6 6 0 0.819087 -0.707775 1.466404 7 1 0 0.371598 1.241672 2.301666 8 1 0 0.961420 2.445155 0.240346 9 1 0 0.971231 -2.446228 0.235923 10 1 0 0.378176 -1.249112 2.299653 11 1 0 -0.451796 -1.347340 -1.693774 12 1 0 -0.452375 1.345556 -1.694672 13 6 0 2.082917 0.781317 -0.706392 14 1 0 1.885555 1.177532 -1.711481 15 1 0 3.087466 1.141007 -0.444262 16 6 0 2.082381 -0.776130 -0.711643 17 1 0 3.088814 -1.138303 -0.460410 18 1 0 1.876744 -1.165661 -1.717761 19 8 0 -1.800703 -1.144577 -0.083707 20 8 0 -1.800407 1.144289 -0.083821 21 6 0 -2.589230 -0.000191 0.210731 22 1 0 -3.494822 -0.000456 -0.420693 23 1 0 -2.857376 0.000221 1.271154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522458 0.9973002 0.9259726 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 648.8378953769 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002611 0.001348 0.001016 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576702 A.U. after 12 cycles NFock= 12 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 -0.000089339 -0.000094788 -0.000084776 2 6 0.000012979 -0.000070937 0.000118817 3 6 -0.000794977 -0.000330481 0.000280247 4 6 -0.000978567 0.000340842 0.000384480 5 6 -0.000084755 0.000106936 0.000098331 6 6 -0.000026502 0.000075021 -0.000143466 7 1 0.000010157 -0.000006220 0.000009454 8 1 -0.000035407 0.000007671 0.000036079 9 1 -0.000027018 -0.000006483 0.000055073 10 1 0.000013932 0.000005111 0.000014549 11 1 0.000050582 -0.000003599 0.000041041 12 1 0.000096064 0.000013216 0.000070627 13 6 0.000036662 0.000066178 -0.000005571 14 1 -0.000016553 0.000020340 -0.000017862 15 1 0.000009293 0.000006904 -0.000038270 16 6 0.000029392 -0.000074578 -0.000001773 17 1 0.000007344 -0.000006095 -0.000007647 18 1 0.000011581 -0.000017925 -0.000019080 19 8 0.001064862 0.000054247 0.000148560 20 8 0.000803453 -0.000217177 0.000140424 21 6 0.000280431 0.000132081 -0.001221676 22 1 -0.000600922 0.000034152 0.000271272 23 1 0.000227308 -0.000034416 -0.000128832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221676 RMS 0.000298468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000972876 RMS 0.000150611 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 0.00189 0.00404 0.00444 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02370 0.02528 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09436 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18981 Eigenvalues --- 0.23122 0.25514 0.25776 0.25889 0.28657 Eigenvalues --- 0.29150 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32746 0.33964 0.35266 0.35273 Eigenvalues --- 0.35973 0.36065 0.37264 0.38790 0.39081 Eigenvalues --- 0.41523 0.41592 0.43834 Eigenvectors required to have negative eigenvalues: R4 R10 D34 D36 D40 1 0.56261 0.56114 -0.17446 0.17445 0.15661 D52 R7 D3 D57 D22 1 -0.15618 -0.12389 0.11777 -0.11755 -0.11209 RFO step: Lambda0=5.795250640D-07 Lambda=-2.16129095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00613783 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00008 0.00000 -0.00057 -0.00057 2.61248 R2 2.66796 -0.00015 0.00000 -0.00074 -0.00074 2.66722 R3 2.05428 0.00000 0.00000 0.00006 0.00006 2.05434 R4 4.34824 -0.00003 0.00000 0.01132 0.01132 4.35956 R5 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R6 2.86211 0.00002 0.00000 -0.00031 -0.00031 2.86179 R7 2.61465 -0.00031 0.00000 -0.00042 -0.00043 2.61422 R8 2.04359 -0.00001 0.00000 -0.00030 -0.00030 2.04329 R9 2.63439 -0.00086 0.00000 -0.00431 -0.00431 2.63008 R10 4.35661 -0.00004 0.00000 -0.01792 -0.01792 4.33870 R11 2.04342 -0.00001 0.00000 0.00035 0.00035 2.04376 R12 2.63424 -0.00097 0.00000 -0.00121 -0.00121 2.63303 R13 2.61290 -0.00013 0.00000 0.00077 0.00077 2.61367 R14 2.05772 0.00001 0.00000 0.00008 0.00008 2.05780 R15 2.86199 0.00002 0.00000 0.00074 0.00074 2.86273 R16 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R17 2.07538 0.00003 0.00000 0.00026 0.00026 2.07564 R18 2.07630 0.00000 0.00000 0.00007 0.00007 2.07637 R19 2.94317 0.00002 0.00000 0.00037 0.00037 2.94353 R20 2.07629 0.00001 0.00000 -0.00009 -0.00009 2.07620 R21 2.07551 0.00002 0.00000 -0.00006 -0.00006 2.07545 R22 2.68453 -0.00007 0.00000 -0.00060 -0.00060 2.68394 R23 2.68503 -0.00023 0.00000 -0.00002 -0.00002 2.68501 R24 2.08624 0.00032 0.00000 0.00098 0.00098 2.08721 R25 2.06698 -0.00019 0.00000 -0.00045 -0.00045 2.06653 A1 2.06886 -0.00001 0.00000 0.00077 0.00076 2.06962 A2 2.09677 0.00001 0.00000 -0.00035 -0.00035 2.09643 A3 2.09008 -0.00001 0.00000 0.00003 0.00004 2.09012 A4 1.69990 -0.00007 0.00000 -0.00342 -0.00341 1.69649 A5 2.07751 -0.00002 0.00000 -0.00016 -0.00017 2.07734 A6 2.10500 0.00006 0.00000 0.00253 0.00251 2.10751 A7 1.73556 0.00001 0.00000 0.00043 0.00043 1.73599 A8 1.64472 0.00004 0.00000 -0.00357 -0.00357 1.64114 A9 2.02355 -0.00003 0.00000 0.00040 0.00040 2.02395 A10 1.86904 0.00002 0.00000 -0.00338 -0.00339 1.86565 A11 1.54741 -0.00001 0.00000 -0.00590 -0.00589 1.54152 A12 1.78647 -0.00022 0.00000 -0.00065 -0.00064 1.78583 A13 2.22033 0.00002 0.00000 0.00253 0.00250 2.22283 A14 1.90155 0.00011 0.00000 0.00099 0.00098 1.90253 A15 2.03121 -0.00003 0.00000 0.00209 0.00207 2.03327 A16 1.86739 0.00000 0.00000 0.00359 0.00358 1.87097 A17 2.22174 0.00000 0.00000 -0.00296 -0.00298 2.21876 A18 1.90141 0.00017 0.00000 -0.00032 -0.00032 1.90109 A19 1.54437 0.00001 0.00000 0.00481 0.00483 1.54920 A20 1.78857 -0.00025 0.00000 -0.00216 -0.00215 1.78642 A21 2.03159 -0.00006 0.00000 -0.00041 -0.00041 2.03118 A22 1.69776 -0.00006 0.00000 0.00380 0.00381 1.70157 A23 1.73664 0.00001 0.00000 -0.00068 -0.00068 1.73596 A24 1.64128 0.00005 0.00000 0.00506 0.00506 1.64634 A25 2.07773 -0.00002 0.00000 -0.00095 -0.00095 2.07678 A26 2.10681 0.00005 0.00000 -0.00244 -0.00247 2.10434 A27 2.02340 -0.00002 0.00000 0.00000 -0.00001 2.02339 A28 2.06934 0.00001 0.00000 -0.00114 -0.00114 2.06820 A29 2.09011 -0.00002 0.00000 0.00037 0.00037 2.09048 A30 2.09638 0.00000 0.00000 0.00074 0.00075 2.09713 A31 1.92322 0.00001 0.00000 -0.00062 -0.00060 1.92261 A32 1.88504 0.00003 0.00000 0.00155 0.00156 1.88660 A33 1.96959 -0.00006 0.00000 -0.00047 -0.00051 1.96908 A34 1.83852 -0.00002 0.00000 -0.00071 -0.00072 1.83780 A35 1.93652 0.00003 0.00000 0.00040 0.00041 1.93693 A36 1.90550 0.00001 0.00000 -0.00013 -0.00012 1.90538 A37 1.96949 -0.00004 0.00000 -0.00025 -0.00028 1.96921 A38 1.88607 0.00002 0.00000 -0.00080 -0.00079 1.88528 A39 1.92252 0.00001 0.00000 0.00047 0.00048 1.92301 A40 1.90556 0.00001 0.00000 0.00017 0.00018 1.90574 A41 1.93672 0.00002 0.00000 -0.00020 -0.00019 1.93653 A42 1.83803 -0.00001 0.00000 0.00065 0.00065 1.83867 A43 1.84835 -0.00022 0.00000 -0.00061 -0.00062 1.84773 A44 1.84815 -0.00019 0.00000 -0.00095 -0.00095 1.84720 A45 1.87313 0.00002 0.00000 -0.00003 -0.00004 1.87309 A46 1.91408 0.00039 0.00000 0.00400 0.00400 1.91807 A47 1.91486 -0.00030 0.00000 -0.00213 -0.00213 1.91273 A48 1.91456 0.00034 0.00000 0.00357 0.00356 1.91812 A49 1.91429 -0.00025 0.00000 -0.00301 -0.00301 1.91128 A50 1.93200 -0.00020 0.00000 -0.00232 -0.00232 1.92968 D1 1.15310 0.00002 0.00000 -0.00163 -0.00164 1.15146 D2 2.98818 -0.00002 0.00000 -0.00326 -0.00325 2.98492 D3 -0.58176 0.00001 0.00000 0.00414 0.00415 -0.57762 D4 -1.73831 0.00001 0.00000 -0.00364 -0.00364 -1.74195 D5 0.09677 -0.00003 0.00000 -0.00526 -0.00526 0.09151 D6 2.81002 0.00000 0.00000 0.00213 0.00214 2.81216 D7 -0.00027 -0.00001 0.00000 -0.00132 -0.00132 -0.00159 D8 -2.89309 -0.00002 0.00000 -0.00130 -0.00130 -2.89440 D9 2.89211 0.00001 0.00000 0.00062 0.00063 2.89274 D10 -0.00071 0.00000 0.00000 0.00064 0.00064 -0.00007 D11 -0.99431 -0.00001 0.00000 -0.00532 -0.00531 -0.99961 D12 3.04201 -0.00003 0.00000 -0.00507 -0.00508 3.03693 D13 1.00461 0.00002 0.00000 -0.00578 -0.00579 0.99883 D14 -3.10924 0.00003 0.00000 -0.00432 -0.00431 -3.11355 D15 0.92708 0.00000 0.00000 -0.00408 -0.00408 0.92299 D16 -1.11032 0.00006 0.00000 -0.00479 -0.00479 -1.11511 D17 1.12856 0.00004 0.00000 -0.00401 -0.00400 1.12456 D18 -1.11831 0.00002 0.00000 -0.00376 -0.00377 -1.12208 D19 3.12748 0.00008 0.00000 -0.00447 -0.00448 3.12300 D20 2.73082 -0.00002 0.00000 -0.01315 -0.01316 2.71766 D21 -1.55264 -0.00002 0.00000 -0.01346 -0.01346 -1.56610 D22 0.55539 -0.00002 0.00000 -0.01286 -0.01286 0.54253 D23 0.96498 0.00002 0.00000 -0.00740 -0.00740 0.95758 D24 2.96471 0.00002 0.00000 -0.00772 -0.00771 2.95701 D25 -1.21044 0.00002 0.00000 -0.00711 -0.00710 -1.21755 D26 -0.82652 0.00000 0.00000 -0.00612 -0.00612 -0.83264 D27 1.17321 0.00000 0.00000 -0.00644 -0.00643 1.16678 D28 -3.00194 0.00000 0.00000 -0.00583 -0.00583 -3.00777 D29 -0.00231 0.00000 0.00000 0.00615 0.00615 0.00384 D30 -1.77248 -0.00002 0.00000 -0.00194 -0.00193 -1.77441 D31 1.91938 -0.00022 0.00000 0.00524 0.00524 1.92462 D32 1.77265 0.00001 0.00000 -0.00341 -0.00342 1.76923 D33 0.00248 -0.00001 0.00000 -0.01150 -0.01150 -0.00901 D34 -2.58884 -0.00021 0.00000 -0.00432 -0.00433 -2.59317 D35 -1.92245 0.00019 0.00000 0.00805 0.00806 -1.91439 D36 2.59057 0.00018 0.00000 -0.00003 -0.00002 2.59055 D37 -0.00075 -0.00002 0.00000 0.00714 0.00715 0.00640 D38 -2.15735 -0.00014 0.00000 -0.00348 -0.00347 -2.16083 D39 -0.18237 -0.00018 0.00000 -0.00720 -0.00720 -0.18957 D40 2.47301 -0.00001 0.00000 0.00307 0.00307 2.47609 D41 0.99815 0.00003 0.00000 -0.00513 -0.00514 0.99301 D42 3.11301 -0.00001 0.00000 -0.00526 -0.00526 3.10774 D43 -1.12554 -0.00003 0.00000 -0.00424 -0.00424 -1.12978 D44 -3.03815 0.00003 0.00000 -0.00575 -0.00574 -3.04389 D45 -0.92330 -0.00001 0.00000 -0.00587 -0.00586 -0.92916 D46 1.12134 -0.00002 0.00000 -0.00485 -0.00484 1.11650 D47 -1.00090 -0.00005 0.00000 -0.00521 -0.00521 -1.00611 D48 1.11396 -0.00009 0.00000 -0.00533 -0.00533 1.10862 D49 -3.12459 -0.00010 0.00000 -0.00432 -0.00431 -3.12890 D50 0.18360 0.00020 0.00000 -0.00403 -0.00403 0.17958 D51 2.15766 0.00015 0.00000 -0.00112 -0.00112 2.15654 D52 -2.47501 0.00002 0.00000 0.00318 0.00319 -2.47181 D53 -1.15142 -0.00003 0.00000 -0.00128 -0.00128 -1.15270 D54 1.74048 -0.00002 0.00000 -0.00135 -0.00135 1.73913 D55 -2.98654 0.00001 0.00000 -0.00253 -0.00253 -2.98907 D56 -0.09464 0.00002 0.00000 -0.00260 -0.00260 -0.09724 D57 0.57845 0.00001 0.00000 0.00653 0.00652 0.58497 D58 -2.81283 0.00001 0.00000 0.00645 0.00645 -2.80638 D59 1.21748 -0.00002 0.00000 -0.00785 -0.00786 1.20963 D60 -2.95695 -0.00002 0.00000 -0.00834 -0.00835 -2.96530 D61 -0.95760 -0.00002 0.00000 -0.00776 -0.00777 -0.96537 D62 -0.54405 0.00001 0.00000 -0.01500 -0.01500 -0.55905 D63 1.56470 0.00001 0.00000 -0.01549 -0.01549 1.54920 D64 -2.71914 0.00001 0.00000 -0.01492 -0.01491 -2.73405 D65 3.00841 0.00001 0.00000 -0.00602 -0.00602 3.00239 D66 -1.16603 0.00001 0.00000 -0.00651 -0.00652 -1.17254 D67 0.83332 0.00001 0.00000 -0.00594 -0.00593 0.82739 D68 -0.00713 0.00001 0.00000 0.01699 0.01699 0.00986 D69 -2.10473 0.00000 0.00000 0.01805 0.01805 -2.08668 D70 2.16018 0.00000 0.00000 0.01727 0.01727 2.17745 D71 -2.17527 0.00002 0.00000 0.01785 0.01785 -2.15742 D72 2.01031 0.00001 0.00000 0.01891 0.01891 2.02922 D73 -0.00796 0.00001 0.00000 0.01813 0.01813 0.01017 D74 2.08919 0.00002 0.00000 0.01856 0.01856 2.10775 D75 -0.00841 0.00001 0.00000 0.01962 0.01962 0.01121 D76 -2.02668 0.00001 0.00000 0.01884 0.01884 -2.00785 D77 -0.29493 -0.00031 0.00000 -0.00042 -0.00042 -0.29536 D78 1.78383 0.00032 0.00000 0.00606 0.00607 1.78990 D79 -2.37381 0.00014 0.00000 0.00439 0.00439 -2.36942 D80 0.29445 0.00030 0.00000 0.00469 0.00470 0.29915 D81 -1.78400 -0.00037 0.00000 -0.00207 -0.00208 -1.78607 D82 2.37369 -0.00018 0.00000 0.00045 0.00045 2.37415 Item Value Threshold Converged? Maximum Force 0.000973 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.029969 0.001800 NO RMS Displacement 0.006138 0.001200 NO Predicted change in Energy=-1.058935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787225 0.706130 1.530060 2 6 0 1.111689 1.367600 0.360277 3 6 0 -0.718957 0.692852 -0.870819 4 6 0 -0.714640 -0.690526 -0.872374 5 6 0 1.103773 -1.365120 0.356299 6 6 0 0.783892 -0.705299 1.529013 7 1 0 0.322434 1.246140 2.351133 8 1 0 0.974739 2.446605 0.308082 9 1 0 0.965529 -2.443938 0.303130 10 1 0 0.316723 -1.244650 2.349118 11 1 0 -0.386682 -1.341372 -1.671445 12 1 0 -0.389009 1.350894 -1.662807 13 6 0 2.114938 0.778929 -0.609441 14 1 0 1.938377 1.169926 -1.620572 15 1 0 3.113680 1.141013 -0.328905 16 6 0 2.116015 -0.778718 -0.606195 17 1 0 3.111836 -1.138571 -0.313036 18 1 0 1.950268 -1.173725 -1.617490 19 8 0 -1.781507 -1.146616 -0.100898 20 8 0 -1.781971 1.141941 -0.092769 21 6 0 -2.579072 -0.003810 0.173101 22 1 0 -3.469905 -0.001794 -0.479851 23 1 0 -2.874578 -0.006771 1.225974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382466 0.000000 3 C 2.834251 2.306979 0.000000 4 C 3.158786 3.015094 1.383385 0.000000 5 C 2.401665 2.732734 3.010550 2.295940 0.000000 6 C 1.411433 2.402146 3.157939 2.830631 1.383092 7 H 1.087107 2.145037 3.430977 3.900922 3.377652 8 H 2.134864 1.088913 2.708148 3.753541 3.814213 9 H 3.385274 3.814768 3.749013 2.698005 1.088938 10 H 2.167434 3.378063 3.898018 3.427648 2.145994 11 H 3.977431 3.702910 2.211216 1.081514 2.516697 12 H 3.463184 2.518977 1.081263 2.213191 3.698908 13 C 2.519045 1.514396 2.847225 3.199209 2.559698 14 H 3.386258 2.155516 2.801991 3.325595 3.321301 15 H 3.009530 2.129385 3.896617 4.278542 3.284803 16 C 2.921309 2.559184 3.205092 2.844510 1.514891 17 H 3.493385 3.276404 4.282546 3.893008 2.128767 18 H 3.846244 3.327628 3.341615 2.808988 2.156161 19 O 3.562453 3.860641 2.259520 1.393341 2.929439 20 O 3.069897 2.937591 1.391776 2.259406 3.848965 21 C 3.698284 3.941766 2.243910 2.245151 3.930658 22 H 4.760677 4.855107 2.864105 2.867039 4.845238 23 H 3.742926 4.304493 3.087509 3.088028 4.292869 6 7 8 9 10 6 C 0.000000 7 H 2.167242 0.000000 8 H 3.385497 2.457779 0.000000 9 H 2.135099 4.269024 4.890554 0.000000 10 H 1.087069 2.490797 4.268978 2.458721 0.000000 11 H 3.466664 4.835204 4.485617 2.634971 4.082776 12 H 3.973832 4.077847 2.635298 4.483350 4.830160 13 C 2.923628 3.492328 2.218793 3.541299 4.010177 14 H 3.843070 4.288534 2.505636 4.207978 4.921217 15 H 3.505515 3.871009 2.585612 4.226807 4.548204 16 C 2.517748 4.007839 3.541345 2.218884 3.491192 17 H 3.000031 4.534909 4.219769 2.586557 3.861473 18 H 3.388264 4.924993 4.215005 2.504383 4.290394 19 O 3.071261 4.020485 4.547020 3.064717 3.227190 20 O 3.553326 3.226768 3.076082 4.534757 4.007885 21 C 3.693252 3.837308 4.318834 4.305268 3.828885 22 H 4.756600 4.894246 5.135207 5.123495 4.887362 23 H 3.736868 3.613399 4.656052 4.640889 3.602527 11 12 13 14 15 11 H 0.000000 12 H 2.692281 0.000000 13 C 3.446974 2.776053 0.000000 14 H 3.422734 2.334792 1.098380 0.000000 15 H 4.496352 3.753954 1.098768 1.746590 0.000000 16 C 2.777558 3.453523 1.557651 2.204027 2.181191 17 H 3.758461 4.502802 2.181390 2.901002 2.279640 18 H 2.343576 3.442088 2.203664 2.343683 2.893439 19 O 2.109522 3.258246 4.375914 4.638245 5.408150 20 O 3.256669 2.109271 3.947737 4.021934 4.901342 21 C 3.161961 3.162619 4.822736 5.000226 5.828383 22 H 3.566599 3.566661 5.640637 5.650104 6.683740 23 H 4.045470 4.045536 5.374136 5.714191 6.292399 16 17 18 19 20 16 C 0.000000 17 H 1.098678 0.000000 18 H 1.098281 1.747019 0.000000 19 O 3.947322 4.897945 4.028266 0.000000 20 O 4.375709 5.403572 4.649375 2.288572 0.000000 21 C 4.821994 5.823267 5.008975 1.420279 1.420845 22 H 5.641106 6.681272 5.660911 2.074828 2.075351 23 H 5.372036 6.283842 5.720682 2.062678 2.062138 21 22 23 21 C 0.000000 22 H 1.104506 0.000000 23 H 1.093560 1.806731 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 0.818197 0.711674 1.464210 2 6 0 1.109567 1.367263 0.282466 3 6 0 -0.757335 0.690353 -0.891682 4 6 0 -0.755437 -0.693023 -0.887052 5 6 0 1.096851 -1.365428 0.291183 6 6 0 0.812415 -0.699737 1.469697 7 1 0 0.378459 1.256238 2.296005 8 1 0 0.973004 2.446272 0.229362 9 1 0 0.955267 -2.444218 0.246985 10 1 0 0.368421 -1.234520 2.305517 11 1 0 -0.452023 -1.348070 -1.692363 12 1 0 -0.449480 1.344207 -1.695939 13 6 0 2.083117 0.772373 -0.713376 14 1 0 1.877834 1.159133 -1.720707 15 1 0 3.090230 1.133873 -0.463713 16 6 0 2.081617 -0.785243 -0.703059 17 1 0 3.084940 -1.145608 -0.437400 18 1 0 1.885790 -1.184498 -1.707284 19 8 0 -1.800148 -1.143659 -0.082748 20 8 0 -1.796450 1.144909 -0.085046 21 6 0 -2.587428 0.001843 0.209157 22 1 0 -3.496907 0.002561 -0.417566 23 1 0 -2.852129 0.004174 1.270195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529817 0.9986046 0.9270965 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 649.0842724732 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002446 0.000176 0.000968 Ang= 0.30 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583726 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000045759 -0.000011894 0.000098839 2 6 -0.000129920 0.000070308 -0.000092619 3 6 0.000458467 -0.000044175 0.000004958 4 6 -0.000218636 -0.000003893 -0.000304072 5 6 0.000117528 0.000039137 0.000113631 6 6 -0.000038653 -0.000048383 -0.000096147 7 1 0.000000180 0.000002179 -0.000004908 8 1 0.000055010 0.000011471 0.000040275 9 1 -0.000033699 0.000007108 -0.000013077 10 1 -0.000042123 0.000007792 -0.000021424 11 1 0.000051018 -0.000009163 0.000035026 12 1 -0.000022177 -0.000028570 -0.000054756 13 6 0.000083864 -0.000019707 -0.000011964 14 1 -0.000000491 -0.000008088 0.000009221 15 1 -0.000015521 0.000007518 0.000004298 16 6 -0.000115358 -0.000028486 -0.000010529 17 1 0.000008564 -0.000001854 -0.000005908 18 1 -0.000006136 0.000002504 -0.000006568 19 8 0.000229786 0.000037271 0.000110425 20 8 -0.000299882 -0.000045206 0.000065890 21 6 -0.000126008 0.000073171 0.000137448 22 1 0.000029126 0.000026013 -0.000030123 23 1 -0.000030703 -0.000035054 0.000032085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458467 RMS 0.000099548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313883 RMS 0.000039916 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 -0.00002 0.00257 0.00399 0.00470 Eigenvalues --- 0.01344 0.01444 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02528 0.02837 0.03216 0.03504 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05187 Eigenvalues --- 0.05190 0.05473 0.07200 0.07204 0.07504 Eigenvalues --- 0.07549 0.07945 0.08525 0.09194 0.09441 Eigenvalues --- 0.09549 0.10143 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18981 Eigenvalues --- 0.23120 0.25515 0.25789 0.25891 0.28657 Eigenvalues --- 0.29169 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31970 0.32751 0.33968 0.35266 0.35273 Eigenvalues --- 0.35973 0.36065 0.37312 0.38790 0.39090 Eigenvalues --- 0.41526 0.41596 0.43834 Eigenvectors required to have negative eigenvalues: R4 R10 D34 D36 D40 1 0.56296 0.56087 -0.17471 0.17424 0.15642 D52 R7 D3 D57 D22 1 -0.15625 -0.12379 0.11811 -0.11708 -0.11226 RFO step: Lambda0=4.709350236D-10 Lambda=-2.74754619D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.12683679 RMS(Int)= 0.08420188 Iteration 2 RMS(Cart)= 0.06652082 RMS(Int)= 0.01967447 Iteration 3 RMS(Cart)= 0.01584617 RMS(Int)= 0.00571679 Iteration 4 RMS(Cart)= 0.00036491 RMS(Int)= 0.00570472 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00570472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 0.00006 0.00000 0.00971 0.00965 2.62213 R2 2.66722 0.00001 0.00000 0.00085 0.00032 2.66754 R3 2.05434 0.00000 0.00000 -0.00137 -0.00137 2.05296 R4 4.35956 -0.00001 0.00000 -0.05612 -0.05624 4.30332 R5 2.05775 0.00000 0.00000 0.00204 0.00204 2.05979 R6 2.86179 0.00004 0.00000 0.00261 0.00310 2.86490 R7 2.61422 -0.00006 0.00000 -0.00168 -0.00662 2.60760 R8 2.04329 0.00002 0.00000 0.00229 0.00229 2.04558 R9 2.63008 0.00031 0.00000 0.02234 0.02098 2.65105 R10 4.33870 -0.00004 0.00000 0.03721 0.03627 4.37497 R11 2.04376 0.00000 0.00000 -0.00211 -0.00211 2.04166 R12 2.63303 -0.00001 0.00000 0.00252 0.00174 2.63478 R13 2.61367 -0.00007 0.00000 -0.01043 -0.01080 2.60286 R14 2.05780 0.00000 0.00000 -0.00207 -0.00207 2.05572 R15 2.86273 -0.00004 0.00000 -0.00372 -0.00243 2.86030 R16 2.05426 0.00000 0.00000 0.00086 0.00086 2.05512 R17 2.07564 -0.00001 0.00000 0.00455 0.00455 2.08019 R18 2.07637 -0.00001 0.00000 -0.00272 -0.00272 2.07365 R19 2.94353 0.00003 0.00000 0.00048 0.00261 2.94614 R20 2.07620 0.00001 0.00000 0.00278 0.00278 2.07898 R21 2.07545 0.00001 0.00000 -0.00527 -0.00527 2.07018 R22 2.68394 0.00010 0.00000 0.00626 0.00918 2.69312 R23 2.68501 -0.00002 0.00000 -0.00518 -0.00277 2.68224 R24 2.08721 0.00000 0.00000 0.00008 0.00008 2.08730 R25 2.06653 0.00004 0.00000 0.00181 0.00181 2.06834 A1 2.06962 -0.00002 0.00000 0.00239 -0.00461 2.06502 A2 2.09643 0.00000 0.00000 -0.01329 -0.01043 2.08600 A3 2.09012 0.00002 0.00000 0.00005 0.00317 2.09328 A4 1.69649 -0.00002 0.00000 -0.01599 -0.01101 1.68547 A5 2.07734 -0.00001 0.00000 -0.01396 -0.01402 2.06332 A6 2.10751 -0.00001 0.00000 0.04534 0.03546 2.14297 A7 1.73599 0.00004 0.00000 0.04974 0.05238 1.78837 A8 1.64114 -0.00001 0.00000 -0.06050 -0.06793 1.57321 A9 2.02395 0.00002 0.00000 -0.01967 -0.00982 2.01413 A10 1.86565 0.00002 0.00000 0.01683 0.00530 1.87096 A11 1.54152 0.00003 0.00000 -0.00177 0.00392 1.54544 A12 1.78583 0.00002 0.00000 0.05976 0.06509 1.85092 A13 2.22283 -0.00002 0.00000 -0.01199 -0.01612 2.20671 A14 1.90253 -0.00006 0.00000 -0.02190 -0.01869 1.88384 A15 2.03327 0.00005 0.00000 -0.00213 -0.00339 2.02989 A16 1.87097 0.00000 0.00000 -0.01557 -0.02518 1.84579 A17 2.21876 0.00002 0.00000 0.02002 0.01572 2.23448 A18 1.90109 0.00001 0.00000 0.01440 0.01541 1.91650 A19 1.54920 -0.00001 0.00000 0.01590 0.01985 1.56905 A20 1.78642 -0.00008 0.00000 -0.08953 -0.08371 1.70270 A21 2.03118 0.00002 0.00000 0.00905 0.00881 2.03998 A22 1.70157 -0.00001 0.00000 0.00421 0.00884 1.71042 A23 1.73596 -0.00002 0.00000 -0.04250 -0.04096 1.69500 A24 1.64634 -0.00001 0.00000 0.06309 0.05621 1.70255 A25 2.07678 -0.00001 0.00000 0.01060 0.01066 2.08743 A26 2.10434 0.00002 0.00000 -0.04289 -0.05147 2.05287 A27 2.02339 0.00000 0.00000 0.02143 0.03039 2.05379 A28 2.06820 0.00003 0.00000 -0.00225 -0.00978 2.05842 A29 2.09048 -0.00001 0.00000 -0.00124 0.00245 2.09293 A30 2.09713 -0.00001 0.00000 0.00958 0.01305 2.11018 A31 1.92261 0.00000 0.00000 -0.02449 -0.01657 1.90604 A32 1.88660 0.00000 0.00000 0.03420 0.04502 1.93162 A33 1.96908 -0.00002 0.00000 -0.00869 -0.03881 1.93028 A34 1.83780 0.00000 0.00000 -0.01070 -0.01517 1.82263 A35 1.93693 0.00000 0.00000 0.00301 0.00960 1.94652 A36 1.90538 0.00001 0.00000 0.00794 0.01883 1.92421 A37 1.96921 0.00002 0.00000 0.00663 -0.02560 1.94361 A38 1.88528 -0.00001 0.00000 -0.03294 -0.02550 1.85978 A39 1.92301 0.00000 0.00000 0.02438 0.03659 1.95960 A40 1.90574 -0.00001 0.00000 -0.00615 0.00229 1.90803 A41 1.93653 0.00000 0.00000 -0.00370 0.00628 1.94281 A42 1.83867 0.00000 0.00000 0.01076 0.00615 1.84482 A43 1.84773 0.00011 0.00000 -0.00177 -0.00431 1.84342 A44 1.84720 0.00005 0.00000 0.01092 0.00716 1.85436 A45 1.87309 -0.00010 0.00000 -0.00806 -0.00742 1.86568 A46 1.91807 0.00000 0.00000 -0.00311 -0.00261 1.91547 A47 1.91273 0.00003 0.00000 -0.00082 -0.00168 1.91105 A48 1.91812 -0.00001 0.00000 -0.00469 -0.00416 1.91396 A49 1.91128 0.00006 0.00000 0.01204 0.01115 1.92243 A50 1.92968 0.00001 0.00000 0.00434 0.00435 1.93403 D1 1.15146 -0.00003 0.00000 -0.05009 -0.05383 1.09763 D2 2.98492 0.00000 0.00000 -0.00517 -0.00298 2.98194 D3 -0.57762 -0.00001 0.00000 0.02144 0.02730 -0.55032 D4 -1.74195 -0.00001 0.00000 -0.00122 -0.00602 -1.74797 D5 0.09151 0.00002 0.00000 0.04370 0.04483 0.13634 D6 2.81216 0.00001 0.00000 0.07030 0.07511 2.88727 D7 -0.00159 0.00003 0.00000 0.13495 0.13460 0.13301 D8 -2.89440 0.00003 0.00000 0.10641 0.10585 -2.78854 D9 2.89274 0.00001 0.00000 0.08432 0.08460 2.97734 D10 -0.00007 0.00001 0.00000 0.05578 0.05585 0.05578 D11 -0.99961 0.00000 0.00000 -0.17503 -0.17824 -1.17786 D12 3.03693 0.00001 0.00000 -0.16508 -0.16360 2.87333 D13 0.99883 -0.00005 0.00000 -0.16711 -0.16749 0.83133 D14 -3.11355 0.00001 0.00000 -0.16848 -0.17370 2.99593 D15 0.92299 0.00002 0.00000 -0.15853 -0.15906 0.76394 D16 -1.11511 -0.00004 0.00000 -0.16056 -0.16295 -1.27806 D17 1.12456 -0.00001 0.00000 -0.14294 -0.15485 0.96971 D18 -1.12208 0.00000 0.00000 -0.13300 -0.14021 -1.26229 D19 3.12300 -0.00006 0.00000 -0.13502 -0.14410 2.97890 D20 2.71766 -0.00001 0.00000 -0.35740 -0.36071 2.35695 D21 -1.56610 -0.00001 0.00000 -0.36411 -0.36305 -1.92915 D22 0.54253 0.00000 0.00000 -0.33621 -0.33402 0.20851 D23 0.95758 0.00002 0.00000 -0.30951 -0.30952 0.64806 D24 2.95701 0.00002 0.00000 -0.31622 -0.31186 2.64514 D25 -1.21755 0.00003 0.00000 -0.28832 -0.28283 -1.50038 D26 -0.83264 -0.00002 0.00000 -0.33087 -0.33258 -1.16522 D27 1.16678 -0.00002 0.00000 -0.33758 -0.33491 0.83187 D28 -3.00777 -0.00002 0.00000 -0.30968 -0.30588 2.96953 D29 0.00384 0.00001 0.00000 0.20247 0.20121 0.20504 D30 -1.77441 0.00001 0.00000 0.18468 0.18854 -1.58586 D31 1.92462 -0.00008 0.00000 0.09854 0.10067 2.02529 D32 1.76923 0.00006 0.00000 0.20869 0.20337 1.97260 D33 -0.00901 0.00006 0.00000 0.19090 0.19071 0.18169 D34 -2.59317 -0.00004 0.00000 0.10476 0.10283 -2.49034 D35 -1.91439 0.00001 0.00000 0.13562 0.13233 -1.78206 D36 2.59055 0.00001 0.00000 0.11782 0.11967 2.71022 D37 0.00640 -0.00009 0.00000 0.03169 0.03179 0.03819 D38 -2.16083 0.00005 0.00000 -0.07530 -0.06714 -2.22796 D39 -0.18957 0.00007 0.00000 -0.03687 -0.03800 -0.22757 D40 2.47609 0.00000 0.00000 -0.10359 -0.10467 2.37141 D41 0.99301 0.00000 0.00000 -0.17126 -0.16697 0.82604 D42 3.10774 -0.00002 0.00000 -0.16984 -0.16379 2.94395 D43 -1.12978 -0.00002 0.00000 -0.14079 -0.12809 -1.25787 D44 -3.04389 0.00002 0.00000 -0.14724 -0.14851 3.09079 D45 -0.92916 0.00000 0.00000 -0.14582 -0.14532 -1.07448 D46 1.11650 0.00000 0.00000 -0.11677 -0.10962 1.00688 D47 -1.00611 0.00003 0.00000 -0.14194 -0.14212 -1.14823 D48 1.10862 0.00001 0.00000 -0.14052 -0.13893 0.96969 D49 -3.12890 0.00001 0.00000 -0.11147 -0.10323 3.05105 D50 0.17958 0.00006 0.00000 -0.01468 -0.01400 0.16558 D51 2.15654 0.00003 0.00000 -0.06850 -0.07438 2.08216 D52 -2.47181 -0.00002 0.00000 -0.09411 -0.09309 -2.56490 D53 -1.15270 -0.00002 0.00000 -0.05504 -0.05128 -1.20398 D54 1.73913 -0.00002 0.00000 -0.02798 -0.02383 1.71530 D55 -2.98907 0.00001 0.00000 -0.01056 -0.01134 -3.00041 D56 -0.09724 0.00001 0.00000 0.01651 0.01611 -0.08112 D57 0.58497 -0.00003 0.00000 0.01231 0.00700 0.59197 D58 -2.80638 -0.00003 0.00000 0.03938 0.03445 -2.77194 D59 1.20963 0.00001 0.00000 -0.29252 -0.29404 0.91559 D60 -2.96530 0.00001 0.00000 -0.31859 -0.32292 2.99496 D61 -0.96537 0.00001 0.00000 -0.31121 -0.31102 -1.27639 D62 -0.55905 0.00002 0.00000 -0.32805 -0.32595 -0.88500 D63 1.54920 0.00002 0.00000 -0.35413 -0.35483 1.19437 D64 -2.73405 0.00002 0.00000 -0.34674 -0.34293 -3.07698 D65 3.00239 -0.00001 0.00000 -0.30390 -0.30381 2.69858 D66 -1.17254 -0.00002 0.00000 -0.32998 -0.33270 -1.50524 D67 0.82739 -0.00002 0.00000 -0.32259 -0.32080 0.50660 D68 0.00986 -0.00001 0.00000 0.45131 0.44632 0.45618 D69 -2.08668 -0.00001 0.00000 0.49287 0.49250 -1.59418 D70 2.17745 0.00000 0.00000 0.48557 0.48000 2.65745 D71 -2.15742 -0.00001 0.00000 0.48779 0.48883 -1.66859 D72 2.02922 0.00000 0.00000 0.52935 0.53501 2.56423 D73 0.01017 0.00000 0.00000 0.52205 0.52252 0.53268 D74 2.10775 -0.00001 0.00000 0.49436 0.49041 2.59816 D75 0.01121 -0.00001 0.00000 0.53592 0.53659 0.54780 D76 -2.00785 0.00000 0.00000 0.52862 0.52410 -1.48375 D77 -0.29536 -0.00001 0.00000 -0.00632 -0.00802 -0.30338 D78 1.78990 -0.00008 0.00000 -0.01848 -0.01879 1.77111 D79 -2.36942 -0.00005 0.00000 -0.01561 -0.01614 -2.38556 D80 0.29915 -0.00005 0.00000 0.02764 0.02931 0.32845 D81 -1.78607 0.00001 0.00000 0.03879 0.03906 -1.74701 D82 2.37415 -0.00004 0.00000 0.02865 0.02912 2.40327 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.910434 0.001800 NO RMS Displacement 0.185304 0.001200 NO Predicted change in Energy=-6.881218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869546 0.705611 1.536261 2 6 0 1.190025 1.353041 0.351574 3 6 0 -0.715332 0.804868 -0.768627 4 6 0 -0.689422 -0.559319 -0.974527 5 6 0 1.031832 -1.362313 0.349230 6 6 0 0.707278 -0.696395 1.510427 7 1 0 0.483169 1.280767 2.373001 8 1 0 1.166324 2.442679 0.336975 9 1 0 0.794759 -2.419535 0.251871 10 1 0 0.150560 -1.192641 2.301953 11 1 0 -0.287015 -1.097167 -1.820725 12 1 0 -0.474827 1.569529 -1.496090 13 6 0 2.021472 0.705998 -0.738565 14 1 0 1.550892 0.897889 -1.715023 15 1 0 3.006084 1.185030 -0.810686 16 6 0 2.182831 -0.821505 -0.471579 17 1 0 3.095987 -0.993636 0.117359 18 1 0 2.323516 -1.376330 -1.405648 19 8 0 -1.743984 -1.160739 -0.288841 20 8 0 -1.774852 1.089785 0.105616 21 6 0 -2.562397 -0.089166 0.172616 22 1 0 -3.444900 0.015640 -0.483306 23 1 0 -2.866750 -0.280974 1.206321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387572 0.000000 3 C 2.798964 2.277220 0.000000 4 C 3.214729 2.991319 1.379881 0.000000 5 C 2.389914 2.719959 2.999809 2.315134 0.000000 6 C 1.411601 2.403367 3.077612 2.853866 1.377375 7 H 1.086382 2.142670 3.395984 3.995851 3.373804 8 H 2.131612 1.089993 2.728628 3.765080 3.807388 9 H 3.379614 3.794537 3.703858 2.677172 1.087843 10 H 2.169467 3.371196 3.764077 3.441219 2.149083 11 H 3.982084 3.592221 2.215424 1.080400 2.553109 12 H 3.427659 2.496490 1.082475 2.202289 3.777688 13 C 2.549856 1.516039 2.738754 3.000942 2.537832 14 H 3.327469 2.146675 2.457659 2.773229 3.104686 15 H 3.209797 2.162671 3.741019 4.089788 3.425205 16 C 2.843980 2.528220 3.336565 2.927718 1.513604 17 H 3.139707 3.032234 4.306476 3.963605 2.109602 18 H 3.886301 3.438329 3.794472 3.151376 2.179046 19 O 3.693886 3.916329 2.269786 1.394264 2.855332 20 O 3.031035 2.986686 1.402877 2.250425 3.734917 21 C 3.777490 4.024010 2.257628 2.246111 3.817143 22 H 4.813435 4.895732 2.855667 2.857364 4.757415 23 H 3.878417 4.456234 3.115778 3.094242 4.135559 6 7 8 9 10 6 C 0.000000 7 H 2.168739 0.000000 8 H 3.382528 2.441749 0.000000 9 H 2.135610 4.276508 4.877134 0.000000 10 H 1.087524 2.496683 4.255405 2.474490 0.000000 11 H 3.499401 4.882119 4.392992 2.685991 4.146934 12 H 3.946001 3.996374 2.610728 4.536502 4.737703 13 C 2.958340 3.518320 2.214526 3.500678 4.043500 14 H 3.695531 4.242472 2.597107 3.930104 4.739973 15 H 3.769859 4.063266 2.506696 4.360261 4.847253 16 C 2.474118 3.924288 3.513110 2.236923 3.458374 17 H 2.781173 4.133721 3.947162 2.710522 3.672546 18 H 3.402651 4.972447 4.354384 2.484501 4.301371 19 O 3.075981 4.243413 4.673988 2.884814 3.209755 20 O 3.365248 3.205645 3.245669 4.351968 3.706828 21 C 3.584584 3.999235 4.510058 4.087469 3.621032 22 H 4.660745 5.018840 5.275109 4.944216 4.705842 23 H 3.610918 3.875839 4.943656 4.346386 3.337021 11 12 13 14 15 11 H 0.000000 12 H 2.692941 0.000000 13 C 3.122753 2.747915 0.000000 14 H 2.714650 2.145360 1.100790 0.000000 15 H 4.131961 3.568523 1.097330 1.737198 0.000000 16 C 2.827776 3.718845 1.559032 2.214004 2.195204 17 H 3.900204 4.682280 2.185393 3.053328 2.369797 18 H 2.658024 4.064110 2.207333 2.421721 2.716698 19 O 2.115058 3.243852 4.226774 4.138617 5.323354 20 O 3.272187 2.117943 3.907942 3.796331 4.868884 21 C 3.188548 3.145441 4.740717 4.632128 5.796416 22 H 3.605449 3.501662 5.515702 5.220481 6.564285 23 H 4.060076 4.055698 5.352701 5.425821 6.380256 16 17 18 19 20 16 C 0.000000 17 H 1.100151 0.000000 18 H 1.095494 1.750062 0.000000 19 O 3.945674 4.859860 4.223540 0.000000 20 O 4.432768 5.297721 5.016200 2.285040 0.000000 21 C 4.844429 5.730483 5.293379 1.425136 1.419381 22 H 5.689666 6.645497 6.005241 2.077210 2.071154 23 H 5.348438 6.103111 5.912787 2.066422 2.069486 21 22 23 21 C 0.000000 22 H 1.104549 0.000000 23 H 1.094517 1.810270 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 0.901885 0.831687 1.401143 2 6 0 1.191329 1.366154 0.153777 3 6 0 -0.751980 0.740491 -0.855095 4 6 0 -0.743822 -0.636902 -0.937527 5 6 0 1.010394 -1.336444 0.401582 6 6 0 0.727160 -0.565055 1.506977 7 1 0 0.546158 1.484145 2.193597 8 1 0 1.176323 2.450241 0.041461 9 1 0 0.761600 -2.395439 0.407278 10 1 0 0.190817 -0.981758 2.356332 11 1 0 -0.372050 -1.253235 -1.743246 12 1 0 -0.527478 1.433785 -1.655529 13 6 0 1.983536 0.614332 -0.897673 14 1 0 1.484884 0.722688 -1.873041 15 1 0 2.969454 1.073950 -1.042064 16 6 0 2.140195 -0.884604 -0.498635 17 1 0 3.069492 -1.013111 0.076017 18 1 0 2.247542 -1.522853 -1.382503 19 8 0 -1.781881 -1.162348 -0.169212 20 8 0 -1.781793 1.114764 0.020957 21 6 0 -2.576766 -0.044534 0.217649 22 1 0 -3.478041 0.010551 -0.418509 23 1 0 -2.850901 -0.139040 1.273057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9646902 1.0073568 0.9399235 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 651.0680882060 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 0.031298 -0.000735 0.004952 Ang= 3.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487039730 A.U. after 15 cycles NFock= 15 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 -0.000698751 0.000361795 -0.003118879 2 6 0.001383673 0.003385041 0.002324229 3 6 -0.010890797 0.002641656 0.001179911 4 6 0.000818485 -0.003870488 0.004792281 5 6 0.001598735 -0.004403696 -0.002152649 6 6 -0.001678496 0.001350621 0.003304417 7 1 0.000490275 0.000219065 0.000429051 8 1 -0.001681236 -0.000227508 -0.000573114 9 1 0.000704891 -0.000316905 0.000425084 10 1 0.000211454 0.000167517 0.000016263 11 1 -0.001891315 -0.000157755 -0.000387943 12 1 0.001257458 0.000743731 0.001664646 13 6 0.001371004 -0.006232973 0.000630145 14 1 0.002521299 -0.001362604 -0.000446772 15 1 0.001450247 -0.001206530 0.003137708 16 6 0.000521352 0.005821895 -0.002557892 17 1 0.000788141 0.002086495 -0.001189814 18 1 -0.001884219 0.000397403 -0.001216264 19 8 -0.002156397 0.000743739 -0.001362317 20 8 0.004145505 0.000593009 -0.001640430 21 6 0.003282029 -0.000875753 -0.003250232 22 1 -0.000376992 -0.000744472 0.000527873 23 1 0.000713654 0.000886716 -0.000535300 ------------------------------------------------------------------- Cartesian Forces: Max 0.010890797 RMS 0.002459018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006697827 RMS 0.001276858 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 --- -0.03887 0.00122 0.00283 0.00404 0.00482 Eigenvalues --- 0.01344 0.01446 0.01500 0.01602 0.02302 Eigenvalues --- 0.02371 0.02526 0.02836 0.03216 0.03503 Eigenvalues --- 0.03566 0.04064 0.04361 0.04632 0.05175 Eigenvalues --- 0.05183 0.05463 0.07159 0.07190 0.07498 Eigenvalues --- 0.07540 0.07945 0.08515 0.09093 0.09435 Eigenvalues --- 0.09568 0.10130 0.10653 0.10959 0.11759 Eigenvalues --- 0.11846 0.12586 0.14397 0.18083 0.18943 Eigenvalues --- 0.23045 0.25359 0.25409 0.25749 0.28398 Eigenvalues --- 0.29102 0.29869 0.30384 0.31476 0.31875 Eigenvalues --- 0.31922 0.32751 0.33962 0.35265 0.35271 Eigenvalues --- 0.35969 0.36064 0.37303 0.38790 0.39090 Eigenvalues --- 0.41300 0.41427 0.43777 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56172 0.56115 0.17603 -0.17336 -0.15613 D40 R7 D3 D32 D57 1 0.15599 -0.12298 0.12149 -0.11530 -0.11348 RFO step: Lambda0=4.455301371D-05 Lambda=-3.96057442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05312798 RMS(Int)= 0.00204337 Iteration 2 RMS(Cart)= 0.00244788 RMS(Int)= 0.00063220 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00063220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62213 -0.00162 0.00000 -0.00371 -0.00381 2.61832 R2 2.66754 0.00035 0.00000 0.00046 0.00003 2.66757 R3 2.05296 0.00027 0.00000 0.00142 0.00142 2.05439 R4 4.30332 0.00231 0.00000 0.07023 0.07007 4.37339 R5 2.05979 -0.00018 0.00000 -0.00165 -0.00165 2.05814 R6 2.86490 0.00308 0.00000 0.00273 0.00272 2.86762 R7 2.60760 0.00353 0.00000 0.01242 0.01235 2.61994 R8 2.04558 -0.00031 0.00000 -0.00193 -0.00193 2.04365 R9 2.65105 -0.00612 0.00000 -0.02661 -0.02669 2.62436 R10 4.37497 0.00150 0.00000 -0.07609 -0.07608 4.29889 R11 2.04166 -0.00032 0.00000 0.00197 0.00197 2.04363 R12 2.63478 -0.00207 0.00000 0.00409 0.00422 2.63900 R13 2.60286 0.00335 0.00000 0.01709 0.01678 2.61964 R14 2.05572 0.00011 0.00000 0.00056 0.00056 2.05629 R15 2.86030 0.00282 0.00000 0.00584 0.00634 2.86663 R16 2.05512 -0.00017 0.00000 -0.00094 -0.00094 2.05419 R17 2.08019 -0.00092 0.00000 -0.00315 -0.00315 2.07704 R18 2.07365 0.00057 0.00000 0.00203 0.00203 2.07569 R19 2.94614 -0.00670 0.00000 -0.02088 -0.02027 2.92588 R20 2.07898 -0.00031 0.00000 -0.00194 -0.00194 2.07705 R21 2.07018 0.00059 0.00000 0.00238 0.00238 2.07256 R22 2.69312 -0.00186 0.00000 -0.01358 -0.01355 2.67956 R23 2.68224 0.00006 0.00000 0.00509 0.00495 2.68720 R24 2.08730 -0.00008 0.00000 0.00006 0.00006 2.08735 R25 2.06834 -0.00086 0.00000 -0.00190 -0.00190 2.06644 A1 2.06502 0.00109 0.00000 0.01083 0.01015 2.07516 A2 2.08600 -0.00043 0.00000 0.00165 0.00171 2.08770 A3 2.09328 -0.00041 0.00000 -0.00393 -0.00379 2.08950 A4 1.68547 -0.00119 0.00000 -0.02248 -0.02151 1.66396 A5 2.06332 0.00039 0.00000 0.01106 0.01051 2.07384 A6 2.14297 -0.00142 0.00000 -0.01653 -0.01706 2.12590 A7 1.78837 -0.00069 0.00000 -0.01512 -0.01492 1.77345 A8 1.57321 0.00205 0.00000 0.03589 0.03447 1.60768 A9 2.01413 0.00094 0.00000 0.00574 0.00695 2.02108 A10 1.87096 -0.00054 0.00000 -0.01940 -0.02016 1.85080 A11 1.54544 -0.00055 0.00000 -0.02601 -0.02504 1.52040 A12 1.85092 0.00007 0.00000 -0.02116 -0.02104 1.82988 A13 2.20671 0.00019 0.00000 0.02187 0.02020 2.22691 A14 1.88384 0.00088 0.00000 0.01010 0.01038 1.89422 A15 2.02989 -0.00050 0.00000 0.00808 0.00693 2.03682 A16 1.84579 -0.00004 0.00000 0.03008 0.02965 1.87544 A17 2.23448 -0.00036 0.00000 -0.01736 -0.01920 2.21528 A18 1.91650 -0.00003 0.00000 -0.01196 -0.01264 1.90386 A19 1.56905 -0.00006 0.00000 0.02035 0.02091 1.58996 A20 1.70270 0.00150 0.00000 0.03436 0.03489 1.73760 A21 2.03998 -0.00018 0.00000 -0.00876 -0.01032 2.02967 A22 1.71042 -0.00130 0.00000 -0.00080 -0.00035 1.71007 A23 1.69500 0.00018 0.00000 0.01214 0.01217 1.70716 A24 1.70255 0.00122 0.00000 0.00295 0.00256 1.70511 A25 2.08743 0.00029 0.00000 -0.00245 -0.00246 2.08498 A26 2.05287 -0.00104 0.00000 0.00635 0.00536 2.05823 A27 2.05379 0.00072 0.00000 -0.01029 -0.00942 2.04436 A28 2.05842 -0.00073 0.00000 0.00108 0.00026 2.05868 A29 2.09293 0.00033 0.00000 -0.00113 -0.00074 2.09219 A30 2.11018 0.00043 0.00000 -0.00283 -0.00245 2.10773 A31 1.90604 0.00071 0.00000 0.00983 0.01051 1.91655 A32 1.93162 -0.00041 0.00000 -0.02250 -0.02120 1.91041 A33 1.93028 0.00174 0.00000 0.02767 0.02482 1.95510 A34 1.82263 0.00085 0.00000 0.01127 0.01079 1.83342 A35 1.94652 -0.00197 0.00000 -0.01390 -0.01341 1.93311 A36 1.92421 -0.00100 0.00000 -0.01400 -0.01295 1.91126 A37 1.94361 0.00088 0.00000 0.01859 0.01612 1.95973 A38 1.85978 0.00051 0.00000 0.00502 0.00554 1.86532 A39 1.95960 0.00013 0.00000 -0.01298 -0.01188 1.94771 A40 1.90803 -0.00185 0.00000 -0.01735 -0.01664 1.89139 A41 1.94281 -0.00047 0.00000 -0.00170 -0.00096 1.94186 A42 1.84482 0.00075 0.00000 0.00756 0.00716 1.85199 A43 1.84342 -0.00222 0.00000 0.00208 0.00224 1.84566 A44 1.85436 -0.00161 0.00000 -0.00659 -0.00689 1.84747 A45 1.86568 0.00283 0.00000 0.00611 0.00599 1.87167 A46 1.91547 -0.00053 0.00000 0.00103 0.00099 1.91646 A47 1.91105 -0.00070 0.00000 0.00665 0.00672 1.91777 A48 1.91396 0.00024 0.00000 0.00569 0.00567 1.91963 A49 1.92243 -0.00167 0.00000 -0.01529 -0.01524 1.90718 A50 1.93403 -0.00008 0.00000 -0.00381 -0.00382 1.93021 D1 1.09763 0.00147 0.00000 0.02415 0.02390 1.12152 D2 2.98194 0.00005 0.00000 -0.00384 -0.00360 2.97834 D3 -0.55032 0.00003 0.00000 -0.00150 -0.00065 -0.55097 D4 -1.74797 0.00062 0.00000 -0.00687 -0.00730 -1.75527 D5 0.13634 -0.00080 0.00000 -0.03486 -0.03480 0.10155 D6 2.88727 -0.00083 0.00000 -0.03252 -0.03185 2.85542 D7 0.13301 -0.00064 0.00000 -0.05569 -0.05550 0.07752 D8 -2.78854 -0.00084 0.00000 -0.04095 -0.04097 -2.82951 D9 2.97734 0.00021 0.00000 -0.02355 -0.02331 2.95403 D10 0.05578 0.00002 0.00000 -0.00881 -0.00877 0.04701 D11 -1.17786 -0.00041 0.00000 0.03713 0.03646 -1.14140 D12 2.87333 -0.00030 0.00000 0.02752 0.02755 2.90088 D13 0.83133 0.00039 0.00000 0.02963 0.02967 0.86100 D14 2.99593 -0.00024 0.00000 0.03679 0.03579 3.03173 D15 0.76394 -0.00014 0.00000 0.02718 0.02689 0.79082 D16 -1.27806 0.00055 0.00000 0.02928 0.02900 -1.24906 D17 0.96971 -0.00164 0.00000 0.02368 0.02199 0.99170 D18 -1.26229 -0.00154 0.00000 0.01407 0.01309 -1.24920 D19 2.97890 -0.00085 0.00000 0.01617 0.01520 2.99410 D20 2.35695 0.00001 0.00000 0.10112 0.10081 2.45776 D21 -1.92915 0.00121 0.00000 0.10786 0.10790 -1.82125 D22 0.20851 0.00086 0.00000 0.09365 0.09362 0.30214 D23 0.64806 0.00023 0.00000 0.10611 0.10609 0.75415 D24 2.64514 0.00143 0.00000 0.11285 0.11318 2.75832 D25 -1.50038 0.00108 0.00000 0.09864 0.09891 -1.40147 D26 -1.16522 -0.00011 0.00000 0.10468 0.10462 -1.06060 D27 0.83187 0.00109 0.00000 0.11142 0.11170 0.94357 D28 2.96953 0.00073 0.00000 0.09721 0.09743 3.06696 D29 0.20504 -0.00052 0.00000 -0.04082 -0.04113 0.16391 D30 -1.58586 -0.00024 0.00000 -0.08628 -0.08553 -1.67139 D31 2.02529 0.00114 0.00000 0.00675 0.00672 2.03201 D32 1.97260 -0.00159 0.00000 -0.08100 -0.08203 1.89058 D33 0.18169 -0.00131 0.00000 -0.12645 -0.12642 0.05527 D34 -2.49034 0.00007 0.00000 -0.03342 -0.03418 -2.52452 D35 -1.78206 -0.00077 0.00000 -0.01170 -0.01196 -1.79402 D36 2.71022 -0.00048 0.00000 -0.05716 -0.05636 2.65386 D37 0.03819 0.00090 0.00000 0.03587 0.03588 0.07407 D38 -2.22796 -0.00036 0.00000 0.00292 0.00345 -2.22451 D39 -0.22757 -0.00053 0.00000 -0.02500 -0.02510 -0.25267 D40 2.37141 0.00041 0.00000 0.04172 0.04143 2.41284 D41 0.82604 0.00057 0.00000 0.03265 0.03329 0.85933 D42 2.94395 0.00061 0.00000 0.03285 0.03363 2.97758 D43 -1.25787 0.00166 0.00000 0.02557 0.02721 -1.23065 D44 3.09079 0.00015 0.00000 0.02860 0.02855 3.11934 D45 -1.07448 0.00020 0.00000 0.02880 0.02889 -1.04559 D46 1.00688 0.00124 0.00000 0.02152 0.02247 1.02935 D47 -1.14823 0.00006 0.00000 0.02503 0.02472 -1.12351 D48 0.96969 0.00011 0.00000 0.02523 0.02506 0.99475 D49 3.05105 0.00115 0.00000 0.01795 0.01864 3.06969 D50 0.16558 -0.00064 0.00000 -0.02976 -0.02947 0.13611 D51 2.08216 -0.00005 0.00000 0.01479 0.01466 2.09682 D52 -2.56490 0.00062 0.00000 0.05415 0.05438 -2.51053 D53 -1.20398 -0.00069 0.00000 0.01269 0.01269 -1.19129 D54 1.71530 -0.00050 0.00000 -0.00197 -0.00175 1.71355 D55 -3.00041 -0.00018 0.00000 -0.00050 -0.00080 -3.00121 D56 -0.08112 0.00000 0.00000 -0.01516 -0.01524 -0.09636 D57 0.59197 -0.00029 0.00000 0.01733 0.01689 0.60886 D58 -2.77194 -0.00011 0.00000 0.00267 0.00245 -2.76948 D59 0.91559 -0.00005 0.00000 0.08410 0.08406 0.99965 D60 2.99496 -0.00149 0.00000 0.07657 0.07637 3.07133 D61 -1.27639 -0.00021 0.00000 0.08184 0.08199 -1.19440 D62 -0.88500 0.00104 0.00000 0.08172 0.08159 -0.80341 D63 1.19437 -0.00040 0.00000 0.07418 0.07390 1.26827 D64 -3.07698 0.00087 0.00000 0.07946 0.07953 -2.99746 D65 2.69858 0.00103 0.00000 0.09725 0.09716 2.79574 D66 -1.50524 -0.00041 0.00000 0.08972 0.08947 -1.41576 D67 0.50660 0.00086 0.00000 0.09499 0.09510 0.60169 D68 0.45618 -0.00099 0.00000 -0.12156 -0.12231 0.33387 D69 -1.59418 -0.00099 0.00000 -0.12805 -0.12823 -1.72241 D70 2.65745 -0.00050 0.00000 -0.12572 -0.12635 2.53110 D71 -1.66859 -0.00176 0.00000 -0.14384 -0.14383 -1.81242 D72 2.56423 -0.00176 0.00000 -0.15032 -0.14975 2.41449 D73 0.53268 -0.00127 0.00000 -0.14800 -0.14787 0.38481 D74 2.59816 -0.00101 0.00000 -0.14081 -0.14139 2.45677 D75 0.54780 -0.00101 0.00000 -0.14730 -0.14731 0.40049 D76 -1.48375 -0.00052 0.00000 -0.14497 -0.14543 -1.62918 D77 -0.30338 -0.00011 0.00000 0.01270 0.01274 -0.29063 D78 1.77111 0.00152 0.00000 0.02359 0.02358 1.79469 D79 -2.38556 0.00063 0.00000 0.02379 0.02381 -2.36175 D80 0.32845 0.00083 0.00000 0.00785 0.00781 0.33626 D81 -1.74701 -0.00029 0.00000 0.00000 -0.00002 -1.74703 D82 2.40327 0.00074 0.00000 0.01100 0.01094 2.41421 Item Value Threshold Converged? Maximum Force 0.006698 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.305763 0.001800 NO RMS Displacement 0.052789 0.001200 NO Predicted change in Energy=-2.800798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842027 0.716452 1.521223 2 6 0 1.181833 1.369718 0.347536 3 6 0 -0.742054 0.776475 -0.793818 4 6 0 -0.693167 -0.601679 -0.936802 5 6 0 1.033690 -1.358901 0.335849 6 6 0 0.717034 -0.689557 1.507772 7 1 0 0.439396 1.285364 2.355542 8 1 0 1.128116 2.457096 0.317374 9 1 0 0.822497 -2.423177 0.253600 10 1 0 0.181240 -1.193180 2.308348 11 1 0 -0.331131 -1.153572 -1.793460 12 1 0 -0.473202 1.525658 -1.525929 13 6 0 2.069700 0.723039 -0.699480 14 1 0 1.700545 0.969917 -1.704887 15 1 0 3.074994 1.162722 -0.648883 16 6 0 2.166189 -0.810796 -0.511609 17 1 0 3.101024 -1.036436 0.020599 18 1 0 2.233720 -1.326271 -1.477318 19 8 0 -1.761423 -1.171116 -0.240545 20 8 0 -1.781100 1.093885 0.071207 21 6 0 -2.569443 -0.084550 0.180285 22 1 0 -3.458664 -0.005479 -0.470198 23 1 0 -2.867022 -0.224494 1.223183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385555 0.000000 3 C 2.805768 2.314297 0.000000 4 C 3.183736 3.008581 1.386414 0.000000 5 C 2.397694 2.732663 2.998207 2.274876 0.000000 6 C 1.411618 2.408900 3.094432 2.823532 1.386252 7 H 1.087135 2.142526 3.401950 3.960197 3.380012 8 H 2.135636 1.089122 2.748958 3.774406 3.817210 9 H 3.385930 3.811037 3.712504 2.651820 1.088141 10 H 2.168617 3.378523 3.788858 3.412544 2.155199 11 H 3.982514 3.638670 2.212063 1.081443 2.537490 12 H 3.416105 2.504662 1.081453 2.218337 3.749349 13 C 2.537468 1.517480 2.813844 3.073213 2.545526 14 H 3.347997 2.154378 2.614145 2.964748 3.167443 15 H 3.145577 2.149362 3.839277 4.170737 3.390458 16 C 2.866757 2.541993 3.325199 2.898350 1.516957 17 H 3.229172 3.095119 4.326566 3.937197 2.115948 18 H 3.885972 3.421245 3.707283 3.063309 2.174561 19 O 3.666700 3.932484 2.266790 1.396496 2.860095 20 O 3.020894 2.988548 1.388753 2.252691 3.742892 21 C 3.752046 4.026778 2.242675 2.244040 3.825014 22 H 4.794047 4.908571 2.845374 2.867255 4.760537 23 H 3.838132 4.438637 3.096082 3.087628 4.158100 6 7 8 9 10 6 C 0.000000 7 H 2.167051 0.000000 8 H 3.389316 2.449780 0.000000 9 H 2.142314 4.279977 4.890250 0.000000 10 H 1.087029 2.492399 4.264396 2.479131 0.000000 11 H 3.494581 4.874048 4.429667 2.670808 4.133875 12 H 3.940454 3.994545 2.613343 4.520936 4.745740 13 C 2.949084 3.508171 2.219803 3.516043 4.035494 14 H 3.747310 4.263460 2.574668 4.014939 4.805553 15 H 3.693518 3.998498 2.529702 4.329768 4.761229 16 C 2.488504 3.949210 3.527595 2.234016 3.469639 17 H 2.831151 4.234026 4.023085 2.677503 3.712614 18 H 3.408300 4.973033 4.330952 2.488139 4.308324 19 O 3.071035 4.197329 4.671684 2.913499 3.204883 20 O 3.388961 3.191466 3.222186 4.379693 3.753165 21 C 3.595717 3.957464 4.488953 4.120656 3.650201 22 H 4.670844 4.984572 5.265273 4.969657 4.730735 23 H 3.625291 3.807140 4.896177 4.403051 3.377549 11 12 13 14 15 11 H 0.000000 12 H 2.696299 0.000000 13 C 3.237662 2.791696 0.000000 14 H 2.940197 2.250789 1.099122 0.000000 15 H 4.275156 3.672959 1.098406 1.743969 0.000000 16 C 2.827940 3.668003 1.548308 2.193554 2.177049 17 H 3.883841 4.661670 2.162844 2.994011 2.298952 18 H 2.590026 3.932339 2.198092 2.368237 2.754838 19 O 2.111300 3.253355 4.298366 4.325915 5.385579 20 O 3.260438 2.108997 3.944636 3.910464 4.909676 21 C 3.169939 3.146134 4.790390 4.785245 5.839766 22 H 3.584774 3.517376 5.580871 5.393820 6.639677 23 H 4.048958 4.043639 5.381978 5.555437 6.382520 16 17 18 19 20 16 C 0.000000 17 H 1.099125 0.000000 18 H 1.096753 1.754986 0.000000 19 O 3.953408 4.871316 4.185075 0.000000 20 O 4.421377 5.326910 4.936990 2.286440 0.000000 21 C 4.840698 5.752024 5.230669 1.417963 1.422002 22 H 5.682361 6.658323 5.929758 2.071734 2.077484 23 H 5.355975 6.141908 5.875729 2.064205 2.060194 21 22 23 21 C 0.000000 22 H 1.104579 0.000000 23 H 1.093514 1.807082 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 0.873602 0.837816 1.390811 2 6 0 1.195624 1.374817 0.154811 3 6 0 -0.764362 0.714883 -0.883897 4 6 0 -0.741073 -0.671232 -0.900865 5 6 0 1.003409 -1.340306 0.396895 6 6 0 0.725741 -0.561032 1.509247 7 1 0 0.500286 1.487813 2.178212 8 1 0 1.158681 2.455688 0.026200 9 1 0 0.773228 -2.403625 0.417412 10 1 0 0.201272 -0.979565 2.364464 11 1 0 -0.408597 -1.305585 -1.711158 12 1 0 -0.501135 1.389022 -1.687508 13 6 0 2.047624 0.619126 -0.848071 14 1 0 1.658484 0.779785 -1.863368 15 1 0 3.060778 1.043223 -0.860572 16 6 0 2.123926 -0.892629 -0.522445 17 1 0 3.067506 -1.085673 0.007146 18 1 0 2.159991 -1.495327 -1.438044 19 8 0 -1.801340 -1.155133 -0.131533 20 8 0 -1.777134 1.128860 -0.028589 21 6 0 -2.581471 -0.020136 0.205806 22 1 0 -3.484648 0.015341 -0.429102 23 1 0 -2.856171 -0.058765 1.263549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9691436 1.0036327 0.9316172 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 650.3461515610 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003848 0.002870 0.002395 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489368075 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000173611 -0.000317584 0.000120674 2 6 0.000458317 -0.001327870 0.000711865 3 6 0.000387837 -0.001042067 -0.001029150 4 6 0.000933881 0.000455629 0.000828730 5 6 -0.000658846 0.001320684 0.000560712 6 6 0.000047070 0.000417828 -0.001095380 7 1 0.000056846 -0.000037007 0.000024412 8 1 -0.000710498 -0.000065488 -0.000250191 9 1 0.000567549 -0.000153778 0.000427616 10 1 0.000153766 0.000011735 0.000076166 11 1 -0.000944011 -0.000070174 -0.000266380 12 1 0.000743964 -0.000139581 0.000184571 13 6 -0.001345016 0.000956819 -0.000936229 14 1 0.000496482 0.001029624 -0.000602259 15 1 0.000079471 -0.000408097 0.000869465 16 6 0.000546796 -0.000525819 0.001544826 17 1 0.000480222 -0.000938619 -0.000882145 18 1 -0.000846614 0.000482672 -0.000162637 19 8 0.000527251 -0.000654104 -0.000219609 20 8 -0.001077037 0.000166729 -0.000231447 21 6 -0.000154391 0.000731060 0.000287831 22 1 0.000014850 0.000204912 0.000038287 23 1 0.000068500 -0.000097504 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544826 RMS 0.000636883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838781 RMS 0.000276378 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 0.00102 0.00276 0.00440 0.00515 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02306 Eigenvalues --- 0.02378 0.02530 0.02843 0.03220 0.03510 Eigenvalues --- 0.03597 0.04073 0.04364 0.04640 0.05182 Eigenvalues --- 0.05184 0.05468 0.07193 0.07199 0.07504 Eigenvalues --- 0.07547 0.07945 0.08533 0.09167 0.09442 Eigenvalues --- 0.09619 0.10143 0.10668 0.10960 0.11796 Eigenvalues --- 0.11858 0.12604 0.14485 0.18311 0.18961 Eigenvalues --- 0.23068 0.25469 0.25620 0.25758 0.28548 Eigenvalues --- 0.29130 0.29878 0.30400 0.31495 0.31894 Eigenvalues --- 0.31938 0.32751 0.33964 0.35266 0.35272 Eigenvalues --- 0.35971 0.36064 0.37306 0.38790 0.39089 Eigenvalues --- 0.41412 0.41516 0.43820 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56249 0.56053 0.17493 -0.17396 -0.15837 D40 R7 D3 D32 D57 1 0.15421 -0.12332 0.12037 -0.11500 -0.11442 RFO step: Lambda0=1.581242786D-07 Lambda=-1.37712314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06351681 RMS(Int)= 0.00221795 Iteration 2 RMS(Cart)= 0.00283673 RMS(Int)= 0.00051183 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00051182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61832 -0.00031 0.00000 -0.00533 -0.00523 2.61310 R2 2.66757 -0.00071 0.00000 -0.00415 -0.00404 2.66353 R3 2.05439 -0.00002 0.00000 -0.00011 -0.00011 2.05428 R4 4.37339 -0.00022 0.00000 -0.01296 -0.01297 4.36042 R5 2.05814 -0.00002 0.00000 0.00015 0.00015 2.05829 R6 2.86762 -0.00060 0.00000 -0.00471 -0.00462 2.86300 R7 2.61994 -0.00060 0.00000 -0.00503 -0.00577 2.61417 R8 2.04365 -0.00004 0.00000 -0.00080 -0.00080 2.04285 R9 2.62436 0.00065 0.00000 0.00912 0.00883 2.63320 R10 4.29889 -0.00010 0.00000 0.02529 0.02522 4.32411 R11 2.04363 -0.00007 0.00000 -0.00011 -0.00011 2.04352 R12 2.63900 -0.00002 0.00000 -0.00599 -0.00609 2.63291 R13 2.61964 -0.00084 0.00000 -0.00801 -0.00800 2.61164 R14 2.05629 0.00001 0.00000 0.00097 0.00097 2.05726 R15 2.86663 -0.00029 0.00000 -0.00197 -0.00203 2.86460 R16 2.05419 -0.00003 0.00000 -0.00005 -0.00005 2.05414 R17 2.07704 0.00062 0.00000 0.00232 0.00232 2.07936 R18 2.07569 -0.00005 0.00000 0.00044 0.00044 2.07613 R19 2.92588 0.00058 0.00000 0.01339 0.01341 2.93928 R20 2.07705 0.00017 0.00000 0.00032 0.00032 2.07736 R21 2.07256 -0.00014 0.00000 0.00094 0.00094 2.07351 R22 2.67956 0.00058 0.00000 0.01094 0.01150 2.69106 R23 2.68720 -0.00053 0.00000 -0.00738 -0.00698 2.68022 R24 2.08735 -0.00002 0.00000 -0.00047 -0.00047 2.08688 R25 2.06644 -0.00001 0.00000 0.00027 0.00027 2.06671 A1 2.07516 -0.00019 0.00000 -0.00370 -0.00426 2.07090 A2 2.08770 0.00015 0.00000 0.00327 0.00357 2.09127 A3 2.08950 0.00004 0.00000 0.00232 0.00252 2.09202 A4 1.66396 0.00034 0.00000 0.02731 0.02720 1.69116 A5 2.07384 -0.00008 0.00000 -0.00213 -0.00187 2.07197 A6 2.12590 0.00042 0.00000 0.00442 0.00390 2.12981 A7 1.77345 -0.00011 0.00000 -0.02418 -0.02361 1.74984 A8 1.60768 -0.00040 0.00000 -0.00518 -0.00586 1.60182 A9 2.02108 -0.00027 0.00000 -0.00193 -0.00164 2.01943 A10 1.85080 0.00006 0.00000 0.01243 0.01074 1.86154 A11 1.52040 -0.00013 0.00000 0.00533 0.00601 1.52640 A12 1.82988 -0.00005 0.00000 -0.01531 -0.01427 1.81561 A13 2.22691 0.00017 0.00000 -0.00260 -0.00253 2.22438 A14 1.89422 -0.00004 0.00000 0.00455 0.00438 1.89860 A15 2.03682 -0.00007 0.00000 -0.00478 -0.00464 2.03218 A16 1.87544 -0.00017 0.00000 -0.00214 -0.00402 1.87142 A17 2.21528 0.00005 0.00000 0.00181 0.00189 2.21717 A18 1.90386 0.00013 0.00000 0.00170 0.00150 1.90536 A19 1.58996 0.00023 0.00000 -0.01674 -0.01597 1.57399 A20 1.73760 0.00008 0.00000 0.02048 0.02157 1.75916 A21 2.02967 -0.00027 0.00000 -0.00281 -0.00262 2.02705 A22 1.71007 0.00033 0.00000 -0.00250 -0.00240 1.70767 A23 1.70716 0.00003 0.00000 0.01925 0.01971 1.72688 A24 1.70511 -0.00026 0.00000 -0.02494 -0.02559 1.67952 A25 2.08498 -0.00007 0.00000 -0.00748 -0.00750 2.07747 A26 2.05823 0.00019 0.00000 0.02334 0.02296 2.08118 A27 2.04436 -0.00017 0.00000 -0.01226 -0.01173 2.03264 A28 2.05868 0.00020 0.00000 0.00586 0.00524 2.06392 A29 2.09219 -0.00013 0.00000 -0.00107 -0.00079 2.09140 A30 2.10773 -0.00006 0.00000 -0.00441 -0.00413 2.10359 A31 1.91655 -0.00013 0.00000 -0.00223 -0.00166 1.91489 A32 1.91041 0.00011 0.00000 -0.00739 -0.00691 1.90350 A33 1.95510 -0.00035 0.00000 0.00494 0.00307 1.95817 A34 1.83342 -0.00007 0.00000 0.00111 0.00084 1.83426 A35 1.93311 0.00067 0.00000 0.01193 0.01219 1.94530 A36 1.91126 -0.00022 0.00000 -0.00891 -0.00807 1.90319 A37 1.95973 -0.00021 0.00000 0.00781 0.00540 1.96513 A38 1.86532 0.00013 0.00000 0.01086 0.01135 1.87667 A39 1.94771 0.00001 0.00000 -0.01271 -0.01201 1.93571 A40 1.89139 0.00032 0.00000 0.01467 0.01528 1.90667 A41 1.94186 -0.00008 0.00000 -0.01108 -0.01049 1.93137 A42 1.85199 -0.00015 0.00000 -0.00854 -0.00879 1.84320 A43 1.84566 -0.00002 0.00000 0.00163 0.00098 1.84663 A44 1.84747 0.00009 0.00000 0.00527 0.00417 1.85164 A45 1.87167 -0.00014 0.00000 0.00160 0.00147 1.87314 A46 1.91646 0.00018 0.00000 0.00211 0.00231 1.91878 A47 1.91777 -0.00004 0.00000 -0.00811 -0.00825 1.90952 A48 1.91963 -0.00014 0.00000 -0.00390 -0.00374 1.91589 A49 1.90718 0.00010 0.00000 0.00818 0.00810 1.91528 A50 1.93021 0.00003 0.00000 0.00015 0.00015 1.93036 D1 1.12152 -0.00014 0.00000 0.00662 0.00592 1.12744 D2 2.97834 -0.00009 0.00000 -0.00582 -0.00589 2.97245 D3 -0.55097 0.00005 0.00000 -0.00521 -0.00514 -0.55611 D4 -1.75527 -0.00015 0.00000 -0.00168 -0.00225 -1.75753 D5 0.10155 -0.00009 0.00000 -0.01412 -0.01406 0.08749 D6 2.85542 0.00004 0.00000 -0.01351 -0.01331 2.84211 D7 0.07752 -0.00006 0.00000 -0.02906 -0.02924 0.04827 D8 -2.82951 -0.00010 0.00000 -0.03027 -0.03021 -2.85972 D9 2.95403 -0.00004 0.00000 -0.02060 -0.02091 2.93312 D10 0.04701 -0.00008 0.00000 -0.02182 -0.02187 0.02514 D11 -1.14140 0.00026 0.00000 0.08138 0.08163 -1.05977 D12 2.90088 0.00011 0.00000 0.08034 0.08043 2.98131 D13 0.86100 0.00022 0.00000 0.08505 0.08474 0.94574 D14 3.03173 0.00027 0.00000 0.08115 0.08139 3.11312 D15 0.79082 0.00012 0.00000 0.08011 0.08020 0.87102 D16 -1.24906 0.00023 0.00000 0.08482 0.08451 -1.16455 D17 0.99170 0.00067 0.00000 0.08794 0.08765 1.07935 D18 -1.24920 0.00052 0.00000 0.08691 0.08645 -1.16275 D19 2.99410 0.00063 0.00000 0.09161 0.09076 3.08486 D20 2.45776 0.00043 0.00000 0.09734 0.09708 2.55484 D21 -1.82125 0.00033 0.00000 0.09329 0.09332 -1.72793 D22 0.30214 -0.00010 0.00000 0.08016 0.08039 0.38253 D23 0.75415 0.00022 0.00000 0.06778 0.06808 0.82223 D24 2.75832 0.00013 0.00000 0.06372 0.06432 2.82264 D25 -1.40147 -0.00030 0.00000 0.05060 0.05139 -1.35009 D26 -1.06060 0.00059 0.00000 0.09784 0.09772 -0.96288 D27 0.94357 0.00050 0.00000 0.09378 0.09396 1.03753 D28 3.06696 0.00007 0.00000 0.08066 0.08102 -3.13520 D29 0.16391 -0.00019 0.00000 -0.08958 -0.08956 0.07436 D30 -1.67139 -0.00038 0.00000 -0.06596 -0.06546 -1.73685 D31 2.03201 -0.00013 0.00000 -0.06639 -0.06605 1.96595 D32 1.89058 -0.00024 0.00000 -0.07333 -0.07377 1.81681 D33 0.05527 -0.00043 0.00000 -0.04971 -0.04967 0.00561 D34 -2.52452 -0.00017 0.00000 -0.05014 -0.05026 -2.57478 D35 -1.79402 -0.00015 0.00000 -0.08003 -0.08033 -1.87435 D36 2.65386 -0.00034 0.00000 -0.05642 -0.05623 2.59763 D37 0.07407 -0.00008 0.00000 -0.05684 -0.05683 0.01724 D38 -2.22451 0.00000 0.00000 0.05201 0.05345 -2.17106 D39 -0.25267 0.00003 0.00000 0.06083 0.06071 -0.19196 D40 2.41284 0.00019 0.00000 0.05531 0.05531 2.46815 D41 0.85933 0.00002 0.00000 0.07533 0.07523 0.93456 D42 2.97758 0.00004 0.00000 0.07171 0.07176 3.04935 D43 -1.23065 -0.00019 0.00000 0.05767 0.05796 -1.17269 D44 3.11934 0.00012 0.00000 0.06961 0.06959 -3.09426 D45 -1.04559 0.00014 0.00000 0.06599 0.06613 -0.97947 D46 1.02935 -0.00009 0.00000 0.05195 0.05233 1.08168 D47 -1.12351 -0.00010 0.00000 0.06561 0.06584 -1.05767 D48 0.99475 -0.00008 0.00000 0.06199 0.06238 1.05712 D49 3.06969 -0.00031 0.00000 0.04795 0.04858 3.11827 D50 0.13611 0.00000 0.00000 0.02736 0.02763 0.16374 D51 2.09682 -0.00011 0.00000 0.03463 0.03337 2.13019 D52 -2.51053 0.00012 0.00000 0.02551 0.02566 -2.48487 D53 -1.19129 0.00011 0.00000 0.01316 0.01396 -1.17733 D54 1.71355 0.00014 0.00000 0.01488 0.01541 1.72896 D55 -3.00121 -0.00011 0.00000 -0.00595 -0.00571 -3.00691 D56 -0.09636 -0.00008 0.00000 -0.00423 -0.00425 -0.10062 D57 0.60886 0.00004 0.00000 -0.01104 -0.01134 0.59752 D58 -2.76948 0.00008 0.00000 -0.00932 -0.00988 -2.77937 D59 0.99965 0.00031 0.00000 0.07913 0.07830 1.07795 D60 3.07133 0.00067 0.00000 0.10839 0.10770 -3.10415 D61 -1.19440 0.00057 0.00000 0.09783 0.09743 -1.09697 D62 -0.80341 0.00003 0.00000 0.09025 0.09038 -0.71304 D63 1.26827 0.00039 0.00000 0.11951 0.11977 1.38804 D64 -2.99746 0.00029 0.00000 0.10895 0.10950 -2.88796 D65 2.79574 0.00016 0.00000 0.08428 0.08406 2.87980 D66 -1.41576 0.00052 0.00000 0.11355 0.11346 -1.30231 D67 0.60169 0.00042 0.00000 0.10298 0.10319 0.70488 D68 0.33387 0.00000 0.00000 -0.11470 -0.11459 0.21928 D69 -1.72241 -0.00025 0.00000 -0.14207 -0.14204 -1.86446 D70 2.53110 -0.00021 0.00000 -0.13426 -0.13452 2.39658 D71 -1.81242 -0.00008 0.00000 -0.12402 -0.12367 -1.93609 D72 2.41449 -0.00032 0.00000 -0.15140 -0.15112 2.26336 D73 0.38481 -0.00029 0.00000 -0.14359 -0.14360 0.24121 D74 2.45677 -0.00025 0.00000 -0.12695 -0.12686 2.32991 D75 0.40049 -0.00049 0.00000 -0.15432 -0.15431 0.24618 D76 -1.62918 -0.00046 0.00000 -0.14652 -0.14679 -1.77597 D77 -0.29063 0.00003 0.00000 0.01020 0.00991 -0.28072 D78 1.79469 -0.00013 0.00000 0.00764 0.00758 1.80227 D79 -2.36175 0.00000 0.00000 0.00394 0.00392 -2.35783 D80 0.33626 -0.00009 0.00000 -0.04489 -0.04448 0.29177 D81 -1.74703 -0.00014 0.00000 -0.04618 -0.04604 -1.79307 D82 2.41421 -0.00016 0.00000 -0.04915 -0.04904 2.36517 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.261926 0.001800 NO RMS Displacement 0.063632 0.001200 NO Predicted change in Energy=-1.029952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817563 0.699993 1.536571 2 6 0 1.146337 1.360777 0.367220 3 6 0 -0.719889 0.736702 -0.837762 4 6 0 -0.702357 -0.644718 -0.908831 5 6 0 1.068496 -1.365451 0.348379 6 6 0 0.747601 -0.707661 1.520692 7 1 0 0.390253 1.253846 2.368670 8 1 0 1.045937 2.444791 0.332727 9 1 0 0.898167 -2.438592 0.281097 10 1 0 0.245865 -1.233227 2.329156 11 1 0 -0.364022 -1.249959 -1.738652 12 1 0 -0.404502 1.438025 -1.597570 13 6 0 2.074102 0.753582 -0.665199 14 1 0 1.763326 1.066581 -1.673277 15 1 0 3.081101 1.172571 -0.533245 16 6 0 2.149653 -0.795590 -0.548423 17 1 0 3.120498 -1.079576 -0.118006 18 1 0 2.119771 -1.260607 -1.541817 19 8 0 -1.769697 -1.154287 -0.172396 20 8 0 -1.788004 1.131089 -0.034502 21 6 0 -2.574231 -0.031055 0.172546 22 1 0 -3.469367 0.003548 -0.473273 23 1 0 -2.861802 -0.099664 1.225483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382790 0.000000 3 C 2.828880 2.307433 0.000000 4 C 3.177797 3.011309 1.383358 0.000000 5 C 2.396002 2.727404 3.004047 2.288220 0.000000 6 C 1.409481 2.401650 3.130818 2.830004 1.382020 7 H 1.087076 2.142171 3.432355 3.942125 3.376730 8 H 2.132069 1.089200 2.721351 3.760726 3.810341 9 H 3.381335 3.808439 3.735297 2.682459 1.088656 10 H 2.166188 3.374744 3.852619 3.424912 2.148879 11 H 3.990682 3.678562 2.210218 1.081383 2.533997 12 H 3.443976 2.504290 1.081031 2.213796 3.716976 13 C 2.535656 1.515033 2.799366 3.118224 2.555167 14 H 3.366301 2.151942 2.640693 3.097178 3.238002 15 H 3.103397 2.142328 3.837999 4.214043 3.356991 16 C 2.891096 2.548522 3.265870 2.878648 1.515881 17 H 3.347835 3.176173 4.308768 3.927941 2.123664 18 H 3.875071 3.385802 3.542401 2.957093 2.165412 19 O 3.612871 3.888443 2.262886 1.393274 2.893292 20 O 3.072962 2.970605 1.393427 2.257559 3.812991 21 C 3.728171 3.977149 2.246944 2.247192 3.883424 22 H 4.785632 4.883975 2.868797 2.875118 4.810558 23 H 3.778089 4.351400 3.089383 3.084735 4.221229 6 7 8 9 10 6 C 0.000000 7 H 2.166627 0.000000 8 H 3.382044 2.448130 0.000000 9 H 2.134335 4.272006 4.885891 0.000000 10 H 1.087001 2.491574 4.260712 2.464335 0.000000 11 H 3.486132 4.869092 4.464277 2.661833 4.113308 12 H 3.956624 4.049274 2.615989 4.500499 4.793510 13 C 2.944988 3.505705 2.216567 3.531044 4.031876 14 H 3.792239 4.272907 2.537353 4.105401 4.859144 15 H 3.633064 3.958330 2.551537 4.297540 4.692522 16 C 2.500944 3.975564 3.534782 2.225708 3.477987 17 H 2.907626 4.368369 4.114380 2.635330 3.778323 18 H 3.401112 4.960405 4.289174 2.490578 4.300779 19 O 3.066401 4.113576 4.597425 2.995429 3.213485 20 O 3.496989 3.245784 3.145138 4.478587 3.913246 21 C 3.648268 3.906673 4.388746 4.226767 3.748215 22 H 4.718531 4.953438 5.195890 5.060481 4.815201 23 H 3.672139 3.703340 4.747809 4.527673 3.487213 11 12 13 14 15 11 H 0.000000 12 H 2.691988 0.000000 13 C 3.333305 2.735189 0.000000 14 H 3.145829 2.200723 1.100351 0.000000 15 H 4.380699 3.654132 1.098640 1.745692 0.000000 16 C 2.818094 3.551542 1.555402 2.209576 2.177495 17 H 3.846739 4.577450 2.180557 2.977713 2.290445 18 H 2.491603 3.695630 2.197158 2.357995 2.803878 19 O 2.106711 3.258060 4.319446 4.434766 5.392098 20 O 3.255955 2.109850 3.931432 3.911737 4.894757 21 C 3.165980 3.162156 4.787950 4.840069 5.824915 22 H 3.579892 3.565832 5.597270 5.472762 6.654234 23 H 4.043289 4.046287 5.354051 5.581644 6.326911 16 17 18 19 20 16 C 0.000000 17 H 1.099294 0.000000 18 H 1.097253 1.749704 0.000000 19 O 3.953652 4.891068 4.124873 0.000000 20 O 4.413768 5.383995 4.823165 2.289606 0.000000 21 C 4.839358 5.797736 5.146309 1.424047 1.418309 22 H 5.676059 6.687726 5.829094 2.078458 2.071436 23 H 5.361505 6.209115 5.815653 2.063733 2.062852 21 22 23 21 C 0.000000 22 H 1.104332 0.000000 23 H 1.093655 1.807086 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 0.850762 0.734436 1.456156 2 6 0 1.145166 1.366224 0.261887 3 6 0 -0.758573 0.719552 -0.870297 4 6 0 -0.746546 -0.663215 -0.908918 5 6 0 1.060231 -1.359424 0.310425 6 6 0 0.776963 -0.672973 1.475982 7 1 0 0.450462 1.309233 2.287482 8 1 0 1.046364 2.449423 0.204646 9 1 0 0.885342 -2.433322 0.273979 10 1 0 0.298953 -1.177613 2.311695 11 1 0 -0.435233 -1.289052 -1.734025 12 1 0 -0.464913 1.401637 -1.655888 13 6 0 2.039424 0.731774 -0.783627 14 1 0 1.698682 1.021712 -1.788915 15 1 0 3.050995 1.150623 -0.692526 16 6 0 2.114790 -0.814415 -0.632319 17 1 0 3.097673 -1.091137 -0.225116 18 1 0 2.053389 -1.302802 -1.612968 19 8 0 -1.792060 -1.151802 -0.128280 20 8 0 -1.800642 1.136252 -0.044409 21 6 0 -2.582953 -0.018179 0.214208 22 1 0 -3.497357 0.003878 -0.404603 23 1 0 -2.838315 -0.060857 1.276775 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554787 1.0007446 0.9303374 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 649.5981618454 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 -0.029938 -0.002211 -0.006204 Ang= -3.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490131774 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000028229 0.000491493 0.000047100 2 6 -0.000290419 0.001719365 -0.001256116 3 6 -0.002599721 0.000705162 0.000655979 4 6 0.001068536 -0.000800762 0.000385516 5 6 0.000706723 -0.001145383 -0.000962654 6 6 -0.000123682 -0.000491485 0.001327292 7 1 0.000003438 0.000026471 0.000002326 8 1 -0.000057412 0.000048360 -0.000092030 9 1 0.000061380 0.000003685 -0.000182189 10 1 -0.000062568 -0.000076637 -0.000019321 11 1 0.000379290 -0.000002991 -0.000020537 12 1 -0.000182675 0.000050906 -0.000034316 13 6 0.001043977 -0.000361760 0.001021292 14 1 0.000943601 -0.000666058 0.000431933 15 1 -0.000129540 0.000154200 0.000453976 16 6 -0.000780175 0.000303576 -0.001238064 17 1 -0.000111696 0.000342984 -0.000116009 18 1 -0.000464961 -0.000260442 0.000001379 19 8 -0.001932444 0.001617959 0.000222312 20 8 0.002267729 0.000725833 -0.000172943 21 6 0.000388463 -0.002256211 -0.000530173 22 1 -0.000069101 -0.000428918 0.000057359 23 1 -0.000030514 0.000300656 0.000017889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599721 RMS 0.000799275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001635048 RMS 0.000363247 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 0.00115 0.00282 0.00448 0.00514 Eigenvalues --- 0.01346 0.01451 0.01505 0.01608 0.02307 Eigenvalues --- 0.02383 0.02537 0.02845 0.03221 0.03513 Eigenvalues --- 0.03616 0.04080 0.04364 0.04645 0.05185 Eigenvalues --- 0.05188 0.05472 0.07202 0.07223 0.07509 Eigenvalues --- 0.07550 0.07946 0.08542 0.09210 0.09462 Eigenvalues --- 0.09645 0.10156 0.10676 0.10967 0.11807 Eigenvalues --- 0.11869 0.12633 0.14533 0.18478 0.18990 Eigenvalues --- 0.23140 0.25521 0.25771 0.25815 0.28635 Eigenvalues --- 0.29239 0.29885 0.30411 0.31508 0.31907 Eigenvalues --- 0.31980 0.32751 0.33969 0.35266 0.35273 Eigenvalues --- 0.35972 0.36065 0.37359 0.38791 0.39099 Eigenvalues --- 0.41489 0.41593 0.43853 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56199 0.56143 0.17528 -0.17371 -0.15776 D40 R7 D3 D57 D22 1 0.15433 -0.12366 0.11979 -0.11533 -0.11473 RFO step: Lambda0=1.943951309D-07 Lambda=-5.93992819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03583203 RMS(Int)= 0.00093920 Iteration 2 RMS(Cart)= 0.00115116 RMS(Int)= 0.00027697 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00027697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 0.00057 0.00000 0.00001 -0.00004 2.61306 R2 2.66353 0.00105 0.00000 0.00402 0.00399 2.66752 R3 2.05428 0.00001 0.00000 0.00000 0.00000 2.05427 R4 4.36042 0.00053 0.00000 0.01452 0.01451 4.37492 R5 2.05829 0.00006 0.00000 -0.00023 -0.00023 2.05806 R6 2.86300 0.00044 0.00000 -0.00221 -0.00220 2.86079 R7 2.61417 0.00064 0.00000 -0.00104 -0.00125 2.61292 R8 2.04285 0.00000 0.00000 0.00025 0.00025 2.04310 R9 2.63320 -0.00146 0.00000 -0.00761 -0.00767 2.62552 R10 4.32411 -0.00011 0.00000 0.00200 0.00198 4.32609 R11 2.04352 0.00014 0.00000 0.00012 0.00012 2.04364 R12 2.63291 0.00048 0.00000 0.00458 0.00454 2.63745 R13 2.61164 0.00113 0.00000 0.00176 0.00176 2.61340 R14 2.05726 0.00000 0.00000 0.00030 0.00030 2.05756 R15 2.86460 -0.00005 0.00000 -0.00254 -0.00248 2.86212 R16 2.05414 0.00005 0.00000 0.00020 0.00020 2.05433 R17 2.07936 -0.00085 0.00000 -0.00278 -0.00278 2.07658 R18 2.07613 -0.00001 0.00000 -0.00009 -0.00009 2.07604 R19 2.93928 -0.00010 0.00000 0.00434 0.00444 2.94373 R20 2.07736 -0.00023 0.00000 -0.00081 -0.00081 2.07655 R21 2.07351 0.00012 0.00000 0.00087 0.00087 2.07437 R22 2.69106 -0.00164 0.00000 -0.01318 -0.01305 2.67801 R23 2.68022 0.00136 0.00000 0.01140 0.01152 2.69174 R24 2.08688 0.00001 0.00000 0.00013 0.00013 2.08702 R25 2.06671 0.00001 0.00000 0.00014 0.00014 2.06685 A1 2.07090 0.00025 0.00000 0.00140 0.00104 2.07194 A2 2.09127 -0.00013 0.00000 0.00211 0.00228 2.09355 A3 2.09202 -0.00010 0.00000 -0.00292 -0.00272 2.08929 A4 1.69116 -0.00041 0.00000 -0.00245 -0.00209 1.68906 A5 2.07197 0.00018 0.00000 0.00402 0.00399 2.07596 A6 2.12981 -0.00061 0.00000 -0.01201 -0.01250 2.11731 A7 1.74984 0.00004 0.00000 -0.00652 -0.00652 1.74332 A8 1.60182 0.00056 0.00000 0.02242 0.02208 1.62390 A9 2.01943 0.00035 0.00000 0.00277 0.00320 2.02263 A10 1.86154 -0.00014 0.00000 0.00039 0.00017 1.86171 A11 1.52640 0.00003 0.00000 0.00425 0.00436 1.53076 A12 1.81561 -0.00006 0.00000 -0.01606 -0.01591 1.79970 A13 2.22438 -0.00019 0.00000 -0.00199 -0.00220 2.22218 A14 1.89860 0.00026 0.00000 0.00483 0.00495 1.90355 A15 2.03218 0.00000 0.00000 0.00218 0.00223 2.03441 A16 1.87142 0.00040 0.00000 0.00281 0.00259 1.87401 A17 2.21717 -0.00011 0.00000 0.00181 0.00162 2.21879 A18 1.90536 -0.00034 0.00000 -0.00467 -0.00461 1.90076 A19 1.57399 -0.00028 0.00000 -0.01336 -0.01328 1.56071 A20 1.75916 0.00022 0.00000 0.01687 0.01705 1.77621 A21 2.02705 0.00031 0.00000 0.00089 0.00099 2.02804 A22 1.70767 -0.00032 0.00000 0.00078 0.00112 1.70879 A23 1.72688 0.00005 0.00000 0.00308 0.00304 1.72991 A24 1.67952 0.00027 0.00000 -0.01645 -0.01672 1.66280 A25 2.07747 0.00011 0.00000 0.00090 0.00090 2.07838 A26 2.08118 -0.00020 0.00000 0.01092 0.01042 2.09160 A27 2.03264 0.00010 0.00000 -0.00619 -0.00579 2.02684 A28 2.06392 -0.00026 0.00000 0.00219 0.00187 2.06578 A29 2.09140 0.00019 0.00000 -0.00035 -0.00019 2.09122 A30 2.10359 0.00004 0.00000 -0.00347 -0.00332 2.10027 A31 1.91489 0.00026 0.00000 0.00489 0.00535 1.92024 A32 1.90350 -0.00025 0.00000 -0.01026 -0.00968 1.89382 A33 1.95817 0.00043 0.00000 0.00965 0.00801 1.96618 A34 1.83426 0.00004 0.00000 0.00043 0.00018 1.83444 A35 1.94530 -0.00084 0.00000 -0.00736 -0.00688 1.93843 A36 1.90319 0.00034 0.00000 0.00180 0.00229 1.90547 A37 1.96513 0.00031 0.00000 0.00543 0.00383 1.96896 A38 1.87667 -0.00024 0.00000 0.00207 0.00244 1.87911 A39 1.93571 -0.00010 0.00000 -0.00775 -0.00715 1.92856 A40 1.90667 -0.00026 0.00000 -0.00055 -0.00005 1.90662 A41 1.93137 0.00009 0.00000 0.00228 0.00273 1.93410 A42 1.84320 0.00017 0.00000 -0.00186 -0.00211 1.84109 A43 1.84663 0.00010 0.00000 0.00371 0.00356 1.85019 A44 1.85164 -0.00025 0.00000 -0.00453 -0.00471 1.84692 A45 1.87314 0.00023 0.00000 0.00012 0.00018 1.87332 A46 1.91878 -0.00033 0.00000 -0.00073 -0.00075 1.91803 A47 1.90952 0.00014 0.00000 0.00741 0.00740 1.91692 A48 1.91589 0.00030 0.00000 0.00200 0.00198 1.91787 A49 1.91528 -0.00026 0.00000 -0.00777 -0.00779 1.90749 A50 1.93036 -0.00006 0.00000 -0.00100 -0.00100 1.92935 D1 1.12744 0.00019 0.00000 0.01131 0.01123 1.13867 D2 2.97245 0.00004 0.00000 0.00330 0.00342 2.97587 D3 -0.55611 -0.00009 0.00000 -0.01159 -0.01127 -0.56738 D4 -1.75753 0.00012 0.00000 0.00921 0.00905 -1.74847 D5 0.08749 -0.00003 0.00000 0.00120 0.00124 0.08872 D6 2.84211 -0.00016 0.00000 -0.01369 -0.01345 2.82866 D7 0.04827 -0.00015 0.00000 -0.02520 -0.02517 0.02310 D8 -2.85972 -0.00001 0.00000 -0.01699 -0.01707 -2.87678 D9 2.93312 -0.00008 0.00000 -0.02234 -0.02224 2.91088 D10 0.02514 0.00005 0.00000 -0.01413 -0.01414 0.01100 D11 -1.05977 -0.00014 0.00000 0.01849 0.01832 -1.04145 D12 2.98131 0.00008 0.00000 0.01905 0.01911 3.00042 D13 0.94574 0.00007 0.00000 0.01692 0.01690 0.96264 D14 3.11312 -0.00022 0.00000 0.01660 0.01634 3.12946 D15 0.87102 0.00000 0.00000 0.01716 0.01713 0.88815 D16 -1.16455 -0.00001 0.00000 0.01503 0.01492 -1.14963 D17 1.07935 -0.00071 0.00000 0.00970 0.00909 1.08844 D18 -1.16275 -0.00049 0.00000 0.01025 0.00988 -1.15287 D19 3.08486 -0.00050 0.00000 0.00812 0.00767 3.09253 D20 2.55484 0.00000 0.00000 0.07994 0.07972 2.63456 D21 -1.72793 0.00005 0.00000 0.07745 0.07746 -1.65047 D22 0.38253 0.00058 0.00000 0.07895 0.07887 0.46140 D23 0.82223 0.00021 0.00000 0.07013 0.07006 0.89229 D24 2.82264 0.00026 0.00000 0.06764 0.06781 2.89045 D25 -1.35009 0.00080 0.00000 0.06914 0.06921 -1.28087 D26 -0.96288 -0.00016 0.00000 0.06585 0.06575 -0.89713 D27 1.03753 -0.00011 0.00000 0.06336 0.06350 1.10104 D28 -3.13520 0.00043 0.00000 0.06486 0.06491 -3.07029 D29 0.07436 0.00006 0.00000 -0.02110 -0.02113 0.05323 D30 -1.73685 0.00016 0.00000 -0.00636 -0.00622 -1.74306 D31 1.96595 0.00035 0.00000 -0.00249 -0.00238 1.96357 D32 1.81681 -0.00009 0.00000 -0.01597 -0.01614 1.80067 D33 0.00561 0.00000 0.00000 -0.00123 -0.00123 0.00438 D34 -2.57478 0.00020 0.00000 0.00264 0.00261 -2.57217 D35 -1.87435 0.00008 0.00000 -0.00502 -0.00515 -1.87950 D36 2.59763 0.00017 0.00000 0.00972 0.00976 2.60739 D37 0.01724 0.00037 0.00000 0.01359 0.01360 0.03084 D38 -2.17106 -0.00008 0.00000 -0.00504 -0.00490 -2.17596 D39 -0.19196 -0.00016 0.00000 -0.01025 -0.01027 -0.20223 D40 2.46815 -0.00009 0.00000 -0.00227 -0.00231 2.46583 D41 0.93456 0.00009 0.00000 0.01576 0.01590 0.95045 D42 3.04935 0.00014 0.00000 0.01770 0.01793 3.06727 D43 -1.17269 0.00031 0.00000 0.00805 0.00865 -1.16404 D44 -3.09426 -0.00004 0.00000 0.01305 0.01300 -3.08126 D45 -0.97947 0.00000 0.00000 0.01499 0.01502 -0.96445 D46 1.08168 0.00018 0.00000 0.00534 0.00575 1.08743 D47 -1.05767 0.00024 0.00000 0.01276 0.01272 -1.04496 D48 1.05712 0.00028 0.00000 0.01470 0.01474 1.07186 D49 3.11827 0.00045 0.00000 0.00505 0.00547 3.12374 D50 0.16374 -0.00021 0.00000 -0.00914 -0.00912 0.15462 D51 2.13019 0.00022 0.00000 0.00005 -0.00006 2.13013 D52 -2.48487 0.00009 0.00000 -0.00633 -0.00624 -2.49111 D53 -1.17733 0.00003 0.00000 0.01275 0.01275 -1.16458 D54 1.72896 -0.00008 0.00000 0.00493 0.00505 1.73401 D55 -3.00691 0.00014 0.00000 0.00838 0.00822 -2.99869 D56 -0.10062 0.00002 0.00000 0.00055 0.00052 -0.10010 D57 0.59752 0.00011 0.00000 -0.00329 -0.00361 0.59391 D58 -2.77937 -0.00001 0.00000 -0.01112 -0.01132 -2.79068 D59 1.07795 -0.00002 0.00000 0.06712 0.06701 1.14496 D60 -3.10415 -0.00031 0.00000 0.07113 0.07094 -3.03322 D61 -1.09697 -0.00030 0.00000 0.06601 0.06605 -1.03092 D62 -0.71304 0.00024 0.00000 0.07346 0.07340 -0.63964 D63 1.38804 -0.00005 0.00000 0.07747 0.07733 1.46537 D64 -2.88796 -0.00004 0.00000 0.07234 0.07244 -2.81552 D65 2.87980 0.00021 0.00000 0.06038 0.06033 2.94013 D66 -1.30231 -0.00009 0.00000 0.06440 0.06426 -1.23805 D67 0.70488 -0.00007 0.00000 0.05927 0.05937 0.76425 D68 0.21928 -0.00055 0.00000 -0.10170 -0.10192 0.11736 D69 -1.86446 -0.00027 0.00000 -0.10738 -0.10739 -1.97185 D70 2.39658 -0.00037 0.00000 -0.10610 -0.10637 2.29021 D71 -1.93609 -0.00058 0.00000 -0.10975 -0.10969 -2.04578 D72 2.26336 -0.00030 0.00000 -0.11543 -0.11517 2.14820 D73 0.24121 -0.00040 0.00000 -0.11415 -0.11414 0.12707 D74 2.32991 -0.00035 0.00000 -0.10715 -0.10736 2.22256 D75 0.24618 -0.00008 0.00000 -0.11282 -0.11283 0.13335 D76 -1.77597 -0.00018 0.00000 -0.11154 -0.11181 -1.88778 D77 -0.28072 0.00011 0.00000 0.00277 0.00277 -0.27795 D78 1.80227 0.00042 0.00000 0.00484 0.00484 1.80711 D79 -2.35783 0.00022 0.00000 0.00791 0.00790 -2.34993 D80 0.29177 0.00013 0.00000 0.00456 0.00455 0.29632 D81 -1.79307 0.00022 0.00000 0.00424 0.00423 -1.78884 D82 2.36517 0.00028 0.00000 0.00920 0.00920 2.37437 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.191456 0.001800 NO RMS Displacement 0.035775 0.001200 NO Predicted change in Energy=-3.577677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806558 0.708754 1.532338 2 6 0 1.135462 1.368972 0.362727 3 6 0 -0.725577 0.718247 -0.850873 4 6 0 -0.706588 -0.663596 -0.895612 5 6 0 1.080056 -1.363441 0.352934 6 6 0 0.763391 -0.702160 1.525535 7 1 0 0.361307 1.257379 2.358470 8 1 0 1.019154 2.450883 0.317621 9 1 0 0.921934 -2.439022 0.292630 10 1 0 0.276616 -1.232014 2.340460 11 1 0 -0.365774 -1.285635 -1.711971 12 1 0 -0.407150 1.403557 -1.624093 13 6 0 2.098555 0.765453 -0.637277 14 1 0 1.856934 1.115186 -1.650607 15 1 0 3.104657 1.155969 -0.431931 16 6 0 2.131163 -0.790713 -0.575007 17 1 0 3.113900 -1.117933 -0.208047 18 1 0 2.034310 -1.223406 -1.579181 19 8 0 -1.782039 -1.154870 -0.154014 20 8 0 -1.783819 1.131930 -0.051290 21 6 0 -2.578193 -0.028975 0.172769 22 1 0 -3.473715 -0.001759 -0.472987 23 1 0 -2.866344 -0.071686 1.226993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.833235 2.315110 0.000000 4 C 3.172994 3.017929 1.382697 0.000000 5 C 2.399954 2.732992 3.007139 2.289267 0.000000 6 C 1.411590 2.404194 3.143548 2.832715 1.382953 7 H 1.087075 2.143538 3.431014 3.926778 3.377494 8 H 2.134420 1.089079 2.722406 3.761662 3.814974 9 H 3.385067 3.814621 3.740354 2.686288 1.088814 10 H 2.168059 3.378487 3.872017 3.429570 2.147800 11 H 3.984656 3.688498 2.210541 1.081448 2.521965 12 H 3.452375 2.515612 1.081164 2.212118 3.711697 13 C 2.525806 1.513866 2.832592 3.158757 2.559306 14 H 3.376331 2.153705 2.732490 3.210253 3.280443 15 H 3.056077 2.134146 3.877861 4.248694 3.326025 16 C 2.905835 2.556366 3.242534 2.858632 1.514568 17 H 3.418999 3.228731 4.304227 3.908362 2.124029 18 H 3.862922 3.361452 3.452163 2.879787 2.159463 19 O 3.608006 3.892122 2.260595 1.395676 2.914118 20 O 3.065454 2.958007 1.389367 2.257702 3.819954 21 C 3.721453 3.972603 2.244631 2.246572 3.898209 22 H 4.779843 4.880762 2.865915 2.876392 4.824225 23 H 3.767298 4.340150 3.086163 3.085507 4.243428 6 7 8 9 10 6 C 0.000000 7 H 2.166851 0.000000 8 H 3.386171 2.454033 0.000000 9 H 2.135856 4.271461 4.890936 0.000000 10 H 1.087106 2.490898 4.266963 2.463110 0.000000 11 H 3.478059 4.854282 4.472006 2.647059 4.103381 12 H 3.965396 4.058657 2.627068 4.495076 4.809516 13 C 2.935014 3.497788 2.217569 3.538054 4.021972 14 H 3.819222 4.281333 2.521882 4.157258 4.892379 15 H 3.572931 3.914407 2.566701 4.267696 4.624546 16 C 2.508170 3.991535 3.541370 2.220799 3.483394 17 H 2.950096 4.450380 4.171420 2.607809 3.815506 18 H 3.395024 4.945536 4.257794 2.493748 4.295712 19 O 3.083025 4.089676 4.590270 3.026551 3.235183 20 O 3.512626 3.228660 3.119678 4.493449 3.943867 21 C 3.667333 3.882352 4.371680 4.251304 3.781021 22 H 4.736847 4.930514 5.179419 5.084108 4.847060 23 H 3.696160 3.669385 4.720954 4.563811 3.530491 11 12 13 14 15 11 H 0.000000 12 H 2.690945 0.000000 13 C 3.381545 2.767588 0.000000 14 H 3.272329 2.282529 1.098878 0.000000 15 H 4.432135 3.716899 1.098594 1.744605 0.000000 16 C 2.787889 3.515457 1.557754 2.205577 2.181223 17 H 3.794475 4.556412 2.182272 2.940708 2.284916 18 H 2.404560 3.586597 2.201562 2.346397 2.850132 19 O 2.109534 3.255303 4.356626 4.542584 5.412671 20 O 3.257811 2.107773 3.943414 3.976579 4.903331 21 C 3.166423 3.161374 4.812407 4.929924 5.836483 22 H 3.583674 3.564236 5.627238 5.572268 6.679595 23 H 4.045248 4.043843 5.369034 5.656731 6.317595 16 17 18 19 20 16 C 0.000000 17 H 1.098865 0.000000 18 H 1.097711 1.748327 0.000000 19 O 3.952593 4.896376 4.074348 0.000000 20 O 4.392940 5.392041 4.739216 2.289106 0.000000 21 C 4.828814 5.807820 5.076531 1.417141 1.424406 22 H 5.661052 6.686757 5.749298 2.071999 2.078179 23 H 5.360903 6.238373 5.763461 2.063053 2.062658 21 22 23 21 C 0.000000 22 H 1.104401 0.000000 23 H 1.093729 1.806577 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 0.843202 0.750000 1.446439 2 6 0 1.140349 1.371338 0.247398 3 6 0 -0.761008 0.696942 -0.888281 4 6 0 -0.752128 -0.685725 -0.890548 5 6 0 1.067403 -1.359597 0.324337 6 6 0 0.790931 -0.660099 1.484864 7 1 0 0.426899 1.327123 2.268237 8 1 0 1.029555 2.452153 0.172196 9 1 0 0.900718 -2.435352 0.302366 10 1 0 0.325967 -1.160955 2.330293 11 1 0 -0.440377 -1.335164 -1.697126 12 1 0 -0.462051 1.355689 -1.691769 13 6 0 2.068578 0.730211 -0.762126 14 1 0 1.798295 1.050195 -1.778044 15 1 0 3.082936 1.119568 -0.599684 16 6 0 2.093240 -0.823483 -0.652474 17 1 0 3.084652 -1.146333 -0.305524 18 1 0 1.962991 -1.286299 -1.639290 19 8 0 -1.807480 -1.146011 -0.101700 20 8 0 -1.791667 1.142823 -0.070190 21 6 0 -2.586138 -0.004798 0.213912 22 1 0 -3.500799 0.008947 -0.404882 23 1 0 -2.842179 -0.012802 1.277220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532592 0.9984369 0.9271787 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 649.1029693733 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005220 -0.000084 0.001371 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490467641 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000112065 0.000040813 -0.000132435 2 6 -0.000305375 0.000074393 0.000261598 3 6 0.000649881 0.000426499 -0.000660793 4 6 -0.000884010 -0.000591372 0.000190663 5 6 0.000126631 -0.000206035 0.000227952 6 6 -0.000035298 0.000105769 0.000133687 7 1 0.000018795 0.000061251 0.000019150 8 1 0.000039725 -0.000033999 0.000008268 9 1 -0.000058029 0.000015957 0.000009403 10 1 -0.000066787 0.000066728 -0.000032215 11 1 -0.000128620 0.000044487 -0.000064171 12 1 0.000288172 0.000118767 0.000093911 13 6 0.000550817 -0.000478277 0.000024422 14 1 0.000072588 -0.000023588 -0.000014927 15 1 0.000063814 -0.000065382 0.000242644 16 6 -0.000148515 0.000401252 -0.000552691 17 1 0.000057343 0.000176074 -0.000109109 18 1 -0.000182875 -0.000033348 -0.000061832 19 8 0.001650928 -0.001037148 -0.000018815 20 8 -0.001528449 -0.001145473 0.000293039 21 6 -0.000063159 0.002032237 0.000180218 22 1 0.000004984 0.000222509 -0.000016303 23 1 -0.000010499 -0.000172113 -0.000021665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032237 RMS 0.000476385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363333 RMS 0.000196262 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00063 0.00276 0.00448 0.00517 Eigenvalues --- 0.01346 0.01452 0.01504 0.01608 0.02307 Eigenvalues --- 0.02391 0.02539 0.02840 0.03221 0.03520 Eigenvalues --- 0.03618 0.04083 0.04363 0.04648 0.05188 Eigenvalues --- 0.05190 0.05472 0.07199 0.07225 0.07509 Eigenvalues --- 0.07548 0.07946 0.08542 0.09220 0.09485 Eigenvalues --- 0.09664 0.10157 0.10679 0.10970 0.11811 Eigenvalues --- 0.11869 0.12640 0.14560 0.18567 0.18991 Eigenvalues --- 0.23161 0.25530 0.25812 0.25856 0.28654 Eigenvalues --- 0.29259 0.29887 0.30414 0.31515 0.31910 Eigenvalues --- 0.31982 0.32751 0.33969 0.35267 0.35273 Eigenvalues --- 0.35973 0.36065 0.37358 0.38791 0.39099 Eigenvalues --- 0.41522 0.41611 0.43859 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56277 0.56070 0.17475 -0.17427 -0.15662 D40 R7 D3 D57 D22 1 0.15537 -0.12364 0.11889 -0.11643 -0.11442 RFO step: Lambda0=5.070987455D-08 Lambda=-2.53795831D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03980176 RMS(Int)= 0.00097684 Iteration 2 RMS(Cart)= 0.00122687 RMS(Int)= 0.00028417 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00028417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00015 0.00000 -0.00077 -0.00071 2.61235 R2 2.66752 -0.00006 0.00000 0.00015 0.00023 2.66775 R3 2.05427 0.00004 0.00000 0.00008 0.00008 2.05436 R4 4.37492 0.00012 0.00000 -0.02200 -0.02200 4.35292 R5 2.05806 -0.00004 0.00000 -0.00015 -0.00015 2.05791 R6 2.86079 0.00037 0.00000 0.00173 0.00172 2.86252 R7 2.61292 0.00036 0.00000 0.00097 0.00068 2.61359 R8 2.04310 0.00009 0.00000 0.00035 0.00035 2.04346 R9 2.62552 0.00072 0.00000 0.00882 0.00874 2.63427 R10 4.32609 -0.00012 0.00000 0.02592 0.02589 4.35197 R11 2.04364 -0.00002 0.00000 -0.00005 -0.00005 2.04359 R12 2.63745 -0.00062 0.00000 -0.00827 -0.00835 2.62909 R13 2.61340 0.00016 0.00000 -0.00105 -0.00102 2.61238 R14 2.05756 -0.00001 0.00000 0.00016 0.00016 2.05772 R15 2.86212 0.00034 0.00000 -0.00074 -0.00077 2.86135 R16 2.05433 -0.00003 0.00000 -0.00002 -0.00002 2.05431 R17 2.07658 -0.00001 0.00000 -0.00079 -0.00079 2.07579 R18 2.07604 0.00008 0.00000 0.00011 0.00011 2.07615 R19 2.94373 -0.00038 0.00000 0.00223 0.00219 2.94592 R20 2.07655 -0.00004 0.00000 -0.00024 -0.00024 2.07632 R21 2.07437 0.00008 0.00000 0.00100 0.00100 2.07538 R22 2.67801 0.00136 0.00000 0.01449 0.01469 2.69270 R23 2.69174 -0.00120 0.00000 -0.01453 -0.01432 2.67742 R24 2.08702 0.00001 0.00000 0.00006 0.00006 2.08707 R25 2.06685 -0.00001 0.00000 -0.00015 -0.00015 2.06670 A1 2.07194 0.00005 0.00000 -0.00323 -0.00355 2.06839 A2 2.09355 -0.00006 0.00000 0.00298 0.00314 2.09668 A3 2.08929 0.00003 0.00000 0.00152 0.00168 2.09097 A4 1.68906 -0.00004 0.00000 0.01093 0.01112 1.70018 A5 2.07596 -0.00005 0.00000 0.00149 0.00150 2.07745 A6 2.11731 0.00001 0.00000 -0.00843 -0.00900 2.10831 A7 1.74332 0.00004 0.00000 -0.00592 -0.00577 1.73755 A8 1.62390 0.00003 0.00000 0.01536 0.01509 1.63899 A9 2.02263 0.00004 0.00000 -0.00122 -0.00090 2.02173 A10 1.86171 -0.00003 0.00000 0.00729 0.00672 1.86842 A11 1.53076 -0.00001 0.00000 0.00992 0.01010 1.54086 A12 1.79970 0.00011 0.00000 -0.00758 -0.00719 1.79251 A13 2.22218 0.00009 0.00000 0.00138 0.00127 2.22344 A14 1.90355 -0.00024 0.00000 -0.00379 -0.00382 1.89973 A15 2.03441 0.00014 0.00000 -0.00336 -0.00328 2.03112 A16 1.87401 -0.00005 0.00000 -0.00580 -0.00638 1.86763 A17 2.21879 -0.00006 0.00000 0.00031 0.00013 2.21892 A18 1.90076 0.00016 0.00000 0.00401 0.00396 1.90472 A19 1.56071 0.00005 0.00000 -0.01525 -0.01504 1.54567 A20 1.77621 -0.00019 0.00000 0.00458 0.00494 1.78115 A21 2.02804 -0.00001 0.00000 0.00567 0.00572 2.03376 A22 1.70879 -0.00003 0.00000 -0.00729 -0.00708 1.70171 A23 1.72991 -0.00007 0.00000 0.00320 0.00331 1.73323 A24 1.66280 0.00002 0.00000 -0.01885 -0.01910 1.64371 A25 2.07838 0.00000 0.00000 -0.00167 -0.00169 2.07669 A26 2.09160 0.00000 0.00000 0.01482 0.01428 2.10589 A27 2.02684 0.00004 0.00000 -0.00301 -0.00275 2.02410 A28 2.06578 -0.00002 0.00000 0.00362 0.00326 2.06905 A29 2.09122 -0.00003 0.00000 -0.00160 -0.00142 2.08980 A30 2.10027 0.00004 0.00000 -0.00361 -0.00345 2.09682 A31 1.92024 -0.00003 0.00000 -0.00004 0.00050 1.92074 A32 1.89382 0.00002 0.00000 -0.00719 -0.00674 1.88709 A33 1.96618 0.00003 0.00000 0.00449 0.00289 1.96908 A34 1.83444 0.00006 0.00000 0.00294 0.00269 1.83713 A35 1.93843 -0.00005 0.00000 -0.00163 -0.00123 1.93719 A36 1.90547 -0.00001 0.00000 0.00115 0.00172 1.90719 A37 1.96896 0.00002 0.00000 0.00068 -0.00096 1.96800 A38 1.87911 0.00006 0.00000 0.00546 0.00596 1.88507 A39 1.92856 -0.00002 0.00000 -0.00561 -0.00509 1.92348 A40 1.90662 -0.00021 0.00000 -0.00097 -0.00043 1.90619 A41 1.93410 0.00009 0.00000 0.00319 0.00362 1.93772 A42 1.84109 0.00004 0.00000 -0.00287 -0.00311 1.83798 A43 1.85019 -0.00015 0.00000 -0.00418 -0.00450 1.84569 A44 1.84692 0.00020 0.00000 0.00442 0.00410 1.85102 A45 1.87332 0.00003 0.00000 0.00009 0.00011 1.87343 A46 1.91803 0.00015 0.00000 0.00006 0.00007 1.91810 A47 1.91692 -0.00013 0.00000 -0.00903 -0.00906 1.90786 A48 1.91787 -0.00016 0.00000 -0.00038 -0.00036 1.91751 A49 1.90749 0.00010 0.00000 0.00907 0.00904 1.91653 A50 1.92935 0.00001 0.00000 0.00022 0.00020 1.92956 D1 1.13867 0.00006 0.00000 0.01170 0.01151 1.15018 D2 2.97587 0.00007 0.00000 0.01177 0.01190 2.98777 D3 -0.56738 0.00005 0.00000 -0.01172 -0.01144 -0.57882 D4 -1.74847 -0.00001 0.00000 0.00589 0.00565 -1.74283 D5 0.08872 -0.00001 0.00000 0.00596 0.00604 0.09476 D6 2.82866 -0.00002 0.00000 -0.01753 -0.01730 2.81136 D7 0.02310 -0.00005 0.00000 -0.02076 -0.02078 0.00232 D8 -2.87678 -0.00005 0.00000 -0.01299 -0.01304 -2.88982 D9 2.91088 0.00000 0.00000 -0.01474 -0.01472 2.89616 D10 0.01100 0.00001 0.00000 -0.00697 -0.00697 0.00402 D11 -1.04145 0.00002 0.00000 0.04061 0.04065 -1.00080 D12 3.00042 -0.00007 0.00000 0.03432 0.03435 3.03477 D13 0.96264 -0.00021 0.00000 0.03594 0.03586 0.99850 D14 3.12946 0.00008 0.00000 0.03749 0.03747 -3.11625 D15 0.88815 -0.00001 0.00000 0.03120 0.03116 0.91931 D16 -1.14963 -0.00016 0.00000 0.03282 0.03268 -1.11695 D17 1.08844 0.00003 0.00000 0.03621 0.03592 1.12436 D18 -1.15287 -0.00006 0.00000 0.02991 0.02962 -1.12326 D19 3.09253 -0.00021 0.00000 0.03154 0.03113 3.12366 D20 2.63456 0.00001 0.00000 0.07992 0.07973 2.71429 D21 -1.65047 0.00007 0.00000 0.07942 0.07948 -1.57099 D22 0.46140 0.00008 0.00000 0.07880 0.07885 0.54025 D23 0.89229 0.00004 0.00000 0.05873 0.05876 0.95105 D24 2.89045 0.00010 0.00000 0.05824 0.05850 2.94896 D25 -1.28087 0.00011 0.00000 0.05761 0.05788 -1.22299 D26 -0.89713 -0.00003 0.00000 0.05776 0.05770 -0.83943 D27 1.10104 0.00003 0.00000 0.05727 0.05745 1.15848 D28 -3.07029 0.00004 0.00000 0.05664 0.05682 -3.01347 D29 0.05323 -0.00008 0.00000 -0.04776 -0.04774 0.00549 D30 -1.74306 -0.00007 0.00000 -0.02244 -0.02225 -1.76531 D31 1.96357 -0.00025 0.00000 -0.04343 -0.04331 1.92026 D32 1.80067 -0.00008 0.00000 -0.02790 -0.02807 1.77260 D33 0.00438 -0.00007 0.00000 -0.00258 -0.00257 0.00181 D34 -2.57217 -0.00025 0.00000 -0.02357 -0.02364 -2.59581 D35 -1.87950 -0.00007 0.00000 -0.04086 -0.04097 -1.92047 D36 2.60739 -0.00007 0.00000 -0.01553 -0.01547 2.59192 D37 0.03084 -0.00024 0.00000 -0.03653 -0.03654 -0.00570 D38 -2.17596 0.00017 0.00000 0.02355 0.02391 -2.15205 D39 -0.20223 0.00008 0.00000 0.02667 0.02658 -0.17564 D40 2.46583 0.00008 0.00000 0.01696 0.01690 2.48273 D41 0.95045 0.00006 0.00000 0.04033 0.04028 0.99074 D42 3.06727 0.00003 0.00000 0.03743 0.03745 3.10472 D43 -1.16404 0.00006 0.00000 0.03061 0.03091 -1.13313 D44 -3.08126 0.00000 0.00000 0.03325 0.03323 -3.04804 D45 -0.96445 -0.00003 0.00000 0.03035 0.03039 -0.93405 D46 1.08743 0.00000 0.00000 0.02353 0.02385 1.11128 D47 -1.04496 -0.00002 0.00000 0.03602 0.03610 -1.00885 D48 1.07186 -0.00004 0.00000 0.03312 0.03327 1.10513 D49 3.12374 -0.00001 0.00000 0.02630 0.02673 -3.13272 D50 0.15462 0.00011 0.00000 0.02861 0.02870 0.18333 D51 2.13013 0.00003 0.00000 0.02571 0.02533 2.15546 D52 -2.49111 -0.00001 0.00000 0.01208 0.01212 -2.47899 D53 -1.16458 -0.00008 0.00000 0.01208 0.01228 -1.15229 D54 1.73401 -0.00010 0.00000 0.00457 0.00480 1.73881 D55 -2.99869 0.00002 0.00000 0.01326 0.01319 -2.98550 D56 -0.10010 0.00000 0.00000 0.00575 0.00571 -0.09440 D57 0.59391 -0.00008 0.00000 -0.01090 -0.01122 0.58270 D58 -2.79068 -0.00010 0.00000 -0.01842 -0.01870 -2.80938 D59 1.14496 0.00018 0.00000 0.06271 0.06240 1.20736 D60 -3.03322 -0.00003 0.00000 0.06562 0.06531 -2.96790 D61 -1.03092 0.00005 0.00000 0.06233 0.06226 -0.96866 D62 -0.63964 0.00020 0.00000 0.07947 0.07948 -0.56015 D63 1.46537 0.00000 0.00000 0.08238 0.08240 1.54777 D64 -2.81552 0.00007 0.00000 0.07909 0.07934 -2.73617 D65 2.94013 0.00011 0.00000 0.05583 0.05569 2.99582 D66 -1.23805 -0.00009 0.00000 0.05874 0.05860 -1.17945 D67 0.76425 -0.00001 0.00000 0.05545 0.05555 0.81979 D68 0.11736 -0.00017 0.00000 -0.10434 -0.10431 0.01305 D69 -1.97185 -0.00012 0.00000 -0.11100 -0.11091 -2.08276 D70 2.29021 -0.00011 0.00000 -0.10877 -0.10895 2.18126 D71 -2.04578 -0.00011 0.00000 -0.10639 -0.10618 -2.15196 D72 2.14820 -0.00006 0.00000 -0.11305 -0.11278 2.03541 D73 0.12707 -0.00004 0.00000 -0.11082 -0.11082 0.01625 D74 2.22256 -0.00014 0.00000 -0.10971 -0.10976 2.11280 D75 0.13335 -0.00009 0.00000 -0.11637 -0.11636 0.01699 D76 -1.88778 -0.00007 0.00000 -0.11414 -0.11440 -2.00217 D77 -0.27795 -0.00011 0.00000 -0.01235 -0.01241 -0.29036 D78 1.80711 -0.00020 0.00000 -0.01272 -0.01274 1.79438 D79 -2.34993 -0.00018 0.00000 -0.01827 -0.01828 -2.36821 D80 0.29632 -0.00003 0.00000 -0.00887 -0.00882 0.28751 D81 -1.78884 -0.00015 0.00000 -0.00878 -0.00877 -1.79760 D82 2.37437 -0.00012 0.00000 -0.01460 -0.01460 2.35977 Item Value Threshold Converged? Maximum Force 0.001363 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.191988 0.001800 NO RMS Displacement 0.039767 0.001200 NO Predicted change in Energy=-1.561743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787944 0.705239 1.532562 2 6 0 1.110670 1.366040 0.362002 3 6 0 -0.716171 0.696127 -0.870815 4 6 0 -0.715796 -0.686911 -0.877645 5 6 0 1.104681 -1.366143 0.358543 6 6 0 0.783503 -0.706466 1.530182 7 1 0 0.325124 1.245648 2.354502 8 1 0 0.977365 2.445628 0.310618 9 1 0 0.962246 -2.444303 0.303952 10 1 0 0.313684 -1.245584 2.348956 11 1 0 -0.381615 -1.335736 -1.675658 12 1 0 -0.384949 1.356819 -1.660182 13 6 0 2.112492 0.777572 -0.609911 14 1 0 1.930139 1.167091 -1.620669 15 1 0 3.111152 1.143634 -0.334761 16 6 0 2.116303 -0.781325 -0.604414 17 1 0 3.112322 -1.139495 -0.309643 18 1 0 1.952366 -1.179278 -1.614806 19 8 0 -1.778531 -1.146996 -0.106603 20 8 0 -1.787479 1.142332 -0.098533 21 6 0 -2.578787 -0.001390 0.171893 22 1 0 -3.472990 -0.000891 -0.476313 23 1 0 -2.868874 -0.010494 1.226328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382396 0.000000 3 C 2.835254 2.303469 0.000000 4 C 3.163608 3.014516 1.383055 0.000000 5 C 2.401930 2.732191 3.013267 2.302966 0.000000 6 C 1.411714 2.401450 3.159284 2.836531 1.382413 7 H 1.087119 2.145142 3.433503 3.907055 3.378315 8 H 2.134942 1.089000 2.706400 3.753873 3.814197 9 H 3.385185 3.813674 3.749594 2.701929 1.088897 10 H 2.167287 3.376944 3.898432 3.432623 2.145217 11 H 3.978206 3.698455 2.210920 1.081423 2.519518 12 H 3.463213 2.515191 1.081351 2.213290 3.702535 13 C 2.519891 1.514779 2.841837 3.196185 2.559121 14 H 3.385378 2.154552 2.790527 3.315173 3.319026 15 H 3.012703 2.129994 3.890503 4.276815 3.287184 16 C 2.922513 2.560554 3.205736 2.846814 1.514159 17 H 3.492778 3.276496 4.282730 3.896402 2.128020 18 H 3.848794 3.330896 3.345407 2.811568 2.155828 19 O 3.564327 3.857774 2.260472 1.391256 2.928702 20 O 3.079663 2.943026 1.393995 2.258684 3.855639 21 C 3.699408 3.939301 2.245687 2.245486 3.932598 22 H 4.763376 4.856048 2.870804 2.869462 4.849326 23 H 3.738766 4.298683 3.087306 3.085448 4.287187 6 7 8 9 10 6 C 0.000000 7 H 2.168032 0.000000 8 H 3.385352 2.458217 0.000000 9 H 2.134400 4.269241 4.889958 0.000000 10 H 1.087093 2.491265 4.268529 2.457560 0.000000 11 H 3.468557 4.837894 4.482280 2.636994 4.085228 12 H 3.975027 4.078511 2.631626 4.485675 4.830505 13 C 2.923794 3.493068 2.217723 3.541001 4.010457 14 H 3.840944 4.287683 2.504457 4.205133 4.918521 15 H 3.509819 3.873563 2.581617 4.230726 4.553738 16 C 2.517629 4.009006 3.542272 2.218664 3.491041 17 H 2.999311 4.533768 4.218515 2.588793 3.861577 18 H 3.388324 4.927838 4.218747 2.502451 4.289649 19 O 3.071994 4.025810 4.547085 3.059971 3.227516 20 O 3.560999 3.239004 3.083885 4.537282 4.013382 21 C 3.694195 3.840780 4.318953 4.303972 3.828057 22 H 4.758318 4.898270 5.139102 5.123514 4.885725 23 H 3.730491 3.612796 4.654526 4.631596 3.593664 11 12 13 14 15 11 H 0.000000 12 H 2.692602 0.000000 13 C 3.438380 2.770524 0.000000 14 H 3.407547 2.323185 1.098458 0.000000 15 H 4.488285 3.744984 1.098650 1.746111 0.000000 16 C 2.773902 3.455802 1.558912 2.205393 2.183553 17 H 3.756608 4.504047 2.182881 2.904597 2.283267 18 H 2.340010 3.449186 2.205611 2.346482 2.894343 19 O 2.109249 3.259566 4.370050 4.626189 5.404447 20 O 3.256470 2.109939 3.950231 4.017237 4.904324 21 C 3.165673 3.164515 4.819346 4.990895 5.826078 22 H 3.574470 3.575041 5.641051 5.645133 6.684377 23 H 4.045274 4.046155 5.367199 5.702861 6.287267 16 17 18 19 20 16 C 0.000000 17 H 1.098740 0.000000 18 H 1.098242 1.746578 0.000000 19 O 3.943509 4.895072 4.024340 0.000000 20 O 4.381311 5.409192 4.655684 2.289360 0.000000 21 C 4.822326 5.823735 5.011094 1.424915 1.416827 22 H 5.644970 6.685098 5.667384 2.078806 2.071382 23 H 5.366357 6.277624 5.716857 2.063295 2.062446 21 22 23 21 C 0.000000 22 H 1.104432 0.000000 23 H 1.093649 1.806664 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 0.820557 0.709462 1.467398 2 6 0 1.106976 1.367057 0.285639 3 6 0 -0.757047 0.693919 -0.888358 4 6 0 -0.756860 -0.689132 -0.891437 5 6 0 1.100928 -1.365124 0.289794 6 6 0 0.816069 -0.702244 1.468993 7 1 0 0.383328 1.252134 2.301764 8 1 0 0.972130 2.446510 0.235461 9 1 0 0.956894 -2.443419 0.242559 10 1 0 0.371765 -1.239104 2.303347 11 1 0 -0.447468 -1.340147 -1.697620 12 1 0 -0.450367 1.352441 -1.689368 13 6 0 2.078321 0.775883 -0.715139 14 1 0 1.864839 1.162665 -1.720841 15 1 0 3.084994 1.142624 -0.471952 16 6 0 2.082326 -0.782994 -0.705525 17 1 0 3.086978 -1.140428 -0.440676 18 1 0 1.887276 -1.183680 -1.709288 19 8 0 -1.795275 -1.147049 -0.086700 20 8 0 -1.804007 1.142294 -0.084582 21 6 0 -2.586569 -0.000636 0.213256 22 1 0 -3.500360 -0.001839 -0.407030 23 1 0 -2.843960 -0.006856 1.276167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9506701 0.9981028 0.9270235 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 648.9542718495 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.011617 -0.000155 -0.003365 Ang= -1.39 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557270 A.U. after 12 cycles NFock= 12 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 0.000049080 -0.000026438 -0.000090581 2 6 0.000284582 0.000298659 0.000013326 3 6 -0.001176002 -0.000235246 0.000092093 4 6 0.000784161 0.000222504 -0.000310725 5 6 0.000130375 -0.000367933 0.000117667 6 6 -0.000226023 -0.000022708 -0.000046596 7 1 -0.000040779 -0.000040841 -0.000027859 8 1 -0.000090482 -0.000017433 0.000056366 9 1 0.000053382 -0.000028894 0.000021236 10 1 0.000017306 -0.000024602 0.000004290 11 1 0.000040549 -0.000124201 0.000134147 12 1 -0.000154399 -0.000125051 -0.000022925 13 6 -0.000171267 -0.000427468 -0.000178848 14 1 0.000092418 -0.000121361 -0.000046106 15 1 0.000038540 -0.000161743 0.000124133 16 6 0.000157505 0.000631718 0.000098737 17 1 0.000071349 0.000130168 0.000001860 18 1 -0.000039787 0.000147958 -0.000042281 19 8 -0.001653002 0.001634545 0.000144434 20 8 0.001848984 0.001429218 0.000017316 21 6 -0.000008141 -0.002700157 -0.000065276 22 1 0.000004323 -0.000334855 -0.000009306 23 1 -0.000012671 0.000264162 0.000014899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700157 RMS 0.000562899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001697872 RMS 0.000229819 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 --- -0.03869 0.00038 0.00080 0.00286 0.00520 Eigenvalues --- 0.01343 0.01448 0.01495 0.01607 0.02307 Eigenvalues --- 0.02425 0.02539 0.02819 0.03201 0.03542 Eigenvalues --- 0.03649 0.04083 0.04360 0.04680 0.05185 Eigenvalues --- 0.05197 0.05471 0.07198 0.07231 0.07513 Eigenvalues --- 0.07543 0.07941 0.08548 0.09219 0.09617 Eigenvalues --- 0.09990 0.10077 0.10669 0.11055 0.11808 Eigenvalues --- 0.11869 0.12677 0.14572 0.18618 0.18989 Eigenvalues --- 0.23496 0.25506 0.25781 0.25892 0.28667 Eigenvalues --- 0.29439 0.29893 0.30415 0.31517 0.31912 Eigenvalues --- 0.31966 0.32737 0.33964 0.35267 0.35273 Eigenvalues --- 0.35973 0.36064 0.37320 0.38793 0.39093 Eigenvalues --- 0.41540 0.41606 0.43863 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D52 1 0.56282 0.56038 0.17572 -0.17378 -0.15355 D40 R7 D57 D3 D22 1 0.15106 -0.12385 -0.11814 0.11774 -0.11250 RFO step: Lambda0=1.903636455D-06 Lambda=-6.53852828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780428 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00004642 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61235 -0.00002 0.00000 0.00125 0.00125 2.61360 R2 2.66775 0.00000 0.00000 -0.00049 -0.00048 2.66727 R3 2.05436 -0.00002 0.00000 -0.00010 -0.00010 2.05426 R4 4.35292 0.00013 0.00000 -0.01368 -0.01369 4.33924 R5 2.05791 -0.00001 0.00000 -0.00010 -0.00010 2.05781 R6 2.86252 0.00008 0.00000 -0.00007 -0.00008 2.86244 R7 2.61359 -0.00020 0.00000 0.00042 0.00041 2.61401 R8 2.04346 -0.00011 0.00000 0.00026 0.00026 2.04372 R9 2.63427 -0.00062 0.00000 -0.00205 -0.00206 2.63221 R10 4.35197 0.00019 0.00000 0.00709 0.00709 4.35906 R11 2.04359 -0.00001 0.00000 -0.00031 -0.00031 2.04328 R12 2.62909 0.00049 0.00000 0.00199 0.00199 2.63108 R13 2.61238 -0.00005 0.00000 0.00021 0.00021 2.61259 R14 2.05772 0.00002 0.00000 0.00003 0.00003 2.05775 R15 2.86135 0.00022 0.00000 0.00065 0.00065 2.86199 R16 2.05431 0.00001 0.00000 0.00006 0.00006 2.05437 R17 2.07579 -0.00002 0.00000 -0.00027 -0.00027 2.07551 R18 2.07615 0.00001 0.00000 0.00006 0.00006 2.07621 R19 2.94592 -0.00058 0.00000 -0.00203 -0.00204 2.94388 R20 2.07632 0.00002 0.00000 0.00003 0.00003 2.07635 R21 2.07538 -0.00001 0.00000 0.00018 0.00018 2.07556 R22 2.69270 -0.00170 0.00000 -0.00990 -0.00990 2.68280 R23 2.67742 0.00164 0.00000 0.00918 0.00919 2.68660 R24 2.08707 0.00000 0.00000 0.00001 0.00001 2.08708 R25 2.06670 0.00001 0.00000 0.00005 0.00005 2.06675 A1 2.06839 0.00004 0.00000 -0.00005 -0.00006 2.06834 A2 2.09668 0.00000 0.00000 0.00025 0.00025 2.09693 A3 2.09097 -0.00004 0.00000 -0.00063 -0.00062 2.09035 A4 1.70018 -0.00014 0.00000 0.00150 0.00151 1.70168 A5 2.07745 0.00001 0.00000 -0.00096 -0.00096 2.07649 A6 2.10831 -0.00008 0.00000 -0.00325 -0.00328 2.10503 A7 1.73755 -0.00002 0.00000 -0.00143 -0.00143 1.73612 A8 1.63899 0.00014 0.00000 0.00655 0.00655 1.64554 A9 2.02173 0.00008 0.00000 0.00148 0.00148 2.02321 A10 1.86842 -0.00003 0.00000 0.00204 0.00203 1.87045 A11 1.54086 0.00006 0.00000 0.00761 0.00763 1.54850 A12 1.79251 -0.00022 0.00000 -0.00605 -0.00604 1.78647 A13 2.22344 -0.00012 0.00000 -0.00497 -0.00499 2.21845 A14 1.89973 0.00023 0.00000 0.00223 0.00223 1.90196 A15 2.03112 -0.00004 0.00000 0.00012 0.00012 2.03125 A16 1.86763 0.00006 0.00000 -0.00144 -0.00145 1.86618 A17 2.21892 0.00006 0.00000 0.00410 0.00409 2.22302 A18 1.90472 -0.00019 0.00000 -0.00267 -0.00267 1.90205 A19 1.54567 -0.00003 0.00000 -0.00375 -0.00373 1.54193 A20 1.78115 0.00012 0.00000 0.00528 0.00529 1.78645 A21 2.03376 0.00006 0.00000 -0.00101 -0.00101 2.03276 A22 1.70171 -0.00015 0.00000 -0.00432 -0.00432 1.69740 A23 1.73323 0.00006 0.00000 0.00267 0.00267 1.73590 A24 1.64371 0.00008 0.00000 -0.00268 -0.00268 1.64102 A25 2.07669 -0.00001 0.00000 0.00081 0.00081 2.07750 A26 2.10589 -0.00010 0.00000 0.00118 0.00116 2.10704 A27 2.02410 0.00011 0.00000 -0.00014 -0.00013 2.02396 A28 2.06905 -0.00002 0.00000 0.00034 0.00034 2.06938 A29 2.08980 0.00004 0.00000 0.00047 0.00047 2.09027 A30 2.09682 -0.00001 0.00000 -0.00035 -0.00035 2.09647 A31 1.92074 0.00009 0.00000 0.00206 0.00207 1.92281 A32 1.88709 0.00000 0.00000 -0.00135 -0.00134 1.88575 A33 1.96908 0.00008 0.00000 -0.00005 -0.00011 1.96897 A34 1.83713 0.00006 0.00000 0.00127 0.00126 1.83839 A35 1.93719 -0.00011 0.00000 -0.00069 -0.00067 1.93652 A36 1.90719 -0.00011 0.00000 -0.00119 -0.00118 1.90601 A37 1.96800 0.00009 0.00000 0.00120 0.00116 1.96915 A38 1.88507 0.00003 0.00000 0.00130 0.00131 1.88638 A39 1.92348 0.00005 0.00000 -0.00100 -0.00098 1.92249 A40 1.90619 -0.00008 0.00000 -0.00048 -0.00047 1.90572 A41 1.93772 -0.00015 0.00000 -0.00088 -0.00086 1.93685 A42 1.83798 0.00006 0.00000 -0.00016 -0.00017 1.83781 A43 1.84569 0.00033 0.00000 0.00349 0.00349 1.84918 A44 1.85102 -0.00035 0.00000 -0.00293 -0.00293 1.84809 A45 1.87343 -0.00004 0.00000 -0.00006 -0.00007 1.87337 A46 1.91810 -0.00025 0.00000 -0.00042 -0.00042 1.91768 A47 1.90786 0.00020 0.00000 0.00502 0.00502 1.91288 A48 1.91751 0.00027 0.00000 0.00054 0.00054 1.91805 A49 1.91653 -0.00019 0.00000 -0.00498 -0.00498 1.91155 A50 1.92956 0.00000 0.00000 -0.00009 -0.00009 1.92946 D1 1.15018 0.00009 0.00000 0.00229 0.00229 1.15247 D2 2.98777 -0.00002 0.00000 0.00125 0.00125 2.98901 D3 -0.57882 0.00003 0.00000 -0.00567 -0.00566 -0.58448 D4 -1.74283 0.00009 0.00000 0.00431 0.00430 -1.73853 D5 0.09476 -0.00002 0.00000 0.00327 0.00326 0.09802 D6 2.81136 0.00003 0.00000 -0.00366 -0.00365 2.80771 D7 0.00232 0.00002 0.00000 -0.00026 -0.00025 0.00207 D8 -2.88982 -0.00002 0.00000 -0.00227 -0.00226 -2.89208 D9 2.89616 0.00003 0.00000 -0.00214 -0.00213 2.89403 D10 0.00402 -0.00002 0.00000 -0.00415 -0.00415 -0.00012 D11 -1.00080 -0.00007 0.00000 0.00570 0.00571 -0.99509 D12 3.03477 0.00003 0.00000 0.00776 0.00775 3.04252 D13 0.99850 0.00008 0.00000 0.00632 0.00632 1.00483 D14 -3.11625 -0.00005 0.00000 0.00665 0.00666 -3.10960 D15 0.91931 0.00006 0.00000 0.00872 0.00870 0.92801 D16 -1.11695 0.00011 0.00000 0.00727 0.00727 -1.10968 D17 1.12436 -0.00016 0.00000 0.00390 0.00390 1.12827 D18 -1.12326 -0.00005 0.00000 0.00597 0.00595 -1.11731 D19 3.12366 0.00000 0.00000 0.00452 0.00452 3.12818 D20 2.71429 -0.00007 0.00000 0.01647 0.01645 2.73074 D21 -1.57099 0.00005 0.00000 0.01831 0.01830 -1.55269 D22 0.54025 -0.00005 0.00000 0.01584 0.01583 0.55608 D23 0.95105 0.00003 0.00000 0.01124 0.01125 0.96229 D24 2.94896 0.00014 0.00000 0.01308 0.01309 2.96205 D25 -1.22299 0.00005 0.00000 0.01062 0.01062 -1.21237 D26 -0.83943 -0.00004 0.00000 0.00923 0.00922 -0.83020 D27 1.15848 0.00007 0.00000 0.01107 0.01107 1.16956 D28 -3.01347 -0.00002 0.00000 0.00861 0.00860 -3.00486 D29 0.00549 0.00005 0.00000 -0.00681 -0.00681 -0.00132 D30 -1.76531 0.00001 0.00000 -0.00250 -0.00249 -1.76780 D31 1.92026 0.00013 0.00000 -0.00262 -0.00262 1.91765 D32 1.77260 0.00005 0.00000 0.00281 0.00279 1.77539 D33 0.00181 0.00001 0.00000 0.00712 0.00711 0.00892 D34 -2.59581 0.00013 0.00000 0.00700 0.00698 -2.58882 D35 -1.92047 0.00020 0.00000 -0.00184 -0.00185 -1.92232 D36 2.59192 0.00017 0.00000 0.00246 0.00247 2.59439 D37 -0.00570 0.00028 0.00000 0.00235 0.00235 -0.00335 D38 -2.15205 -0.00007 0.00000 -0.00130 -0.00128 -2.15334 D39 -0.17564 -0.00011 0.00000 -0.00095 -0.00095 -0.17660 D40 2.48273 -0.00001 0.00000 -0.00694 -0.00696 2.47577 D41 0.99074 0.00002 0.00000 0.00646 0.00646 0.99720 D42 3.10472 -0.00002 0.00000 0.00681 0.00681 3.11153 D43 -1.13313 0.00013 0.00000 0.00651 0.00652 -1.12661 D44 -3.04804 0.00009 0.00000 0.00914 0.00914 -3.03889 D45 -0.93405 0.00005 0.00000 0.00949 0.00949 -0.92456 D46 1.11128 0.00020 0.00000 0.00919 0.00920 1.12048 D47 -1.00885 0.00016 0.00000 0.00768 0.00767 -1.00118 D48 1.10513 0.00012 0.00000 0.00802 0.00802 1.11315 D49 -3.13272 0.00026 0.00000 0.00772 0.00773 -3.12499 D50 0.18333 -0.00008 0.00000 -0.00113 -0.00112 0.18220 D51 2.15546 -0.00003 0.00000 -0.00129 -0.00130 2.15416 D52 -2.47899 0.00001 0.00000 -0.00310 -0.00310 -2.48210 D53 -1.15229 -0.00006 0.00000 0.00123 0.00123 -1.15106 D54 1.73881 -0.00001 0.00000 0.00337 0.00337 1.74218 D55 -2.98550 -0.00003 0.00000 0.00049 0.00049 -2.98502 D56 -0.09440 0.00002 0.00000 0.00263 0.00263 -0.09177 D57 0.58270 -0.00007 0.00000 -0.00437 -0.00437 0.57833 D58 -2.80938 -0.00002 0.00000 -0.00223 -0.00223 -2.81161 D59 1.20736 -0.00013 0.00000 0.00793 0.00793 1.21529 D60 -2.96790 -0.00016 0.00000 0.00896 0.00896 -2.95894 D61 -0.96866 -0.00004 0.00000 0.00896 0.00896 -0.95970 D62 -0.56015 0.00001 0.00000 0.01446 0.01446 -0.54570 D63 1.54777 -0.00002 0.00000 0.01549 0.01549 1.56325 D64 -2.73617 0.00009 0.00000 0.01549 0.01549 -2.72068 D65 2.99582 0.00000 0.00000 0.00953 0.00953 3.00535 D66 -1.17945 -0.00003 0.00000 0.01056 0.01056 -1.16889 D67 0.81979 0.00009 0.00000 0.01056 0.01057 0.83036 D68 0.01305 0.00002 0.00000 -0.01892 -0.01892 -0.00587 D69 -2.08276 -0.00002 0.00000 -0.02100 -0.02100 -2.10376 D70 2.18126 0.00005 0.00000 -0.02001 -0.02002 2.16125 D71 -2.15196 -0.00007 0.00000 -0.02106 -0.02105 -2.17302 D72 2.03541 -0.00011 0.00000 -0.02314 -0.02313 2.01228 D73 0.01625 -0.00004 0.00000 -0.02215 -0.02215 -0.00590 D74 2.11280 0.00000 0.00000 -0.02149 -0.02150 2.09130 D75 0.01699 -0.00004 0.00000 -0.02357 -0.02357 -0.00658 D76 -2.00217 0.00002 0.00000 -0.02258 -0.02259 -2.02477 D77 -0.29036 0.00005 0.00000 0.00049 0.00049 -0.28987 D78 1.79438 0.00021 0.00000 0.00086 0.00086 1.79524 D79 -2.36821 0.00019 0.00000 0.00370 0.00370 -2.36451 D80 0.28751 0.00008 0.00000 0.00024 0.00024 0.28775 D81 -1.79760 0.00025 0.00000 0.00048 0.00048 -1.79713 D82 2.35977 0.00020 0.00000 0.00347 0.00346 2.36323 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.039383 0.001800 NO RMS Displacement 0.007803 0.001200 NO Predicted change in Energy=-3.203927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782690 0.703448 1.529926 2 6 0 1.103739 1.364669 0.358361 3 6 0 -0.714373 0.692867 -0.872816 4 6 0 -0.717410 -0.690401 -0.875108 5 6 0 1.110069 -1.367968 0.358654 6 6 0 0.784869 -0.708009 1.529156 7 1 0 0.314772 1.241999 2.350127 8 1 0 0.966212 2.443671 0.306923 9 1 0 0.972504 -2.446801 0.304539 10 1 0 0.318669 -1.248851 2.348907 11 1 0 -0.385646 -1.346089 -1.668279 12 1 0 -0.385610 1.345952 -1.669692 13 6 0 2.115366 0.779414 -0.605237 14 1 0 1.947662 1.174172 -1.616344 15 1 0 3.111312 1.140424 -0.313920 16 6 0 2.115609 -0.778417 -0.608318 17 1 0 3.113727 -1.139978 -0.324947 18 1 0 1.942078 -1.169577 -1.619864 19 8 0 -1.783235 -1.142164 -0.101512 20 8 0 -1.781291 1.146829 -0.100938 21 6 0 -2.577662 0.001689 0.174095 22 1 0 -3.472647 0.002044 -0.473037 23 1 0 -2.866607 0.002195 1.228911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 C 2.830986 2.296225 0.000000 4 C 3.158687 3.010207 1.383273 0.000000 5 C 2.402045 2.732644 3.015319 2.306717 0.000000 6 C 1.411459 2.401756 3.159058 2.835072 1.382524 7 H 1.087066 2.145844 3.427543 3.898937 3.377927 8 H 2.134899 1.088947 2.698419 3.748891 3.814704 9 H 3.385509 3.814108 3.753563 2.707825 1.088914 10 H 2.167376 3.377735 3.900890 3.432142 2.145136 11 H 3.974183 3.697803 2.213180 1.081257 2.519147 12 H 3.466308 2.516250 1.081487 2.210924 3.703593 13 C 2.518078 1.514739 2.843679 3.202781 2.559484 14 H 3.387884 2.155912 2.805516 3.335967 3.326358 15 H 3.002199 2.128990 3.892113 4.280884 3.278623 16 C 2.923130 2.559525 3.200537 2.846914 1.514502 17 H 3.503214 3.283324 4.279467 3.896461 2.129305 18 H 3.843642 3.322438 3.329191 2.803061 2.155489 19 O 3.556944 3.851015 2.259362 1.392309 2.938358 20 O 3.070880 2.929472 1.392907 2.259777 3.859454 21 C 3.690896 3.929935 2.246241 2.245073 3.938195 22 H 4.755178 4.846780 2.871434 2.869228 4.854886 23 H 3.728235 4.286939 3.086486 3.086362 4.295189 6 7 8 9 10 6 C 0.000000 7 H 2.167375 0.000000 8 H 3.385237 2.458267 0.000000 9 H 2.135015 4.268991 4.890477 0.000000 10 H 1.087127 2.490853 4.268926 2.458053 0.000000 11 H 3.464223 4.830774 4.482323 2.635934 4.079620 12 H 3.977612 4.081701 2.634277 4.486316 4.835095 13 C 2.922034 3.491461 2.218635 3.541509 4.008609 14 H 3.845629 4.289968 2.504761 4.213333 4.924213 15 H 3.496566 3.863690 2.585605 4.221988 4.538518 16 C 2.518853 4.009675 3.541275 2.218897 3.492203 17 H 3.007968 4.545765 4.225355 2.586286 3.869586 18 H 3.386518 4.921855 4.209559 2.504936 4.288693 19 O 3.072902 4.012032 4.537014 3.075882 3.230160 20 O 3.561292 3.226493 3.065440 4.545544 4.018812 21 C 3.694114 3.826181 4.305806 4.314603 3.831761 22 H 4.758087 4.883880 5.125753 5.134279 4.888986 23 H 3.731999 3.593803 4.636957 4.646592 3.600763 11 12 13 14 15 11 H 0.000000 12 H 2.692041 0.000000 13 C 3.450055 2.776492 0.000000 14 H 3.434929 2.340195 1.098315 0.000000 15 H 4.499528 3.756172 1.098683 1.746863 0.000000 16 C 2.775256 3.448993 1.557834 2.203844 2.181754 17 H 3.754016 4.498171 2.181594 2.895290 2.280430 18 H 2.334909 3.427609 2.204102 2.343759 2.899777 19 O 2.109408 3.256265 4.375533 4.645398 5.404805 20 O 3.258684 2.109161 3.946295 4.025207 4.897241 21 C 3.164773 3.164125 4.820449 5.005891 5.822312 22 H 3.574303 3.573215 5.643373 5.662224 6.683543 23 H 4.045584 4.045111 5.365466 5.713685 6.277851 16 17 18 19 20 16 C 0.000000 17 H 1.098756 0.000000 18 H 1.098337 1.746553 0.000000 19 O 3.948436 4.902057 4.022947 0.000000 20 O 4.376052 5.407482 4.640728 2.288994 0.000000 21 C 4.821570 5.826179 5.001821 1.419674 1.421688 22 H 5.644114 6.686289 5.657487 2.073971 2.075976 23 H 5.367238 6.283584 5.710694 2.062348 2.063152 21 22 23 21 C 0.000000 22 H 1.104435 0.000000 23 H 1.093675 1.806629 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 0.812571 0.701806 1.468986 2 6 0 1.097700 1.365472 0.289538 3 6 0 -0.755277 0.693095 -0.888186 4 6 0 -0.756430 -0.690170 -0.892781 5 6 0 1.107889 -1.367149 0.284910 6 6 0 0.816717 -0.709644 1.465706 7 1 0 0.368497 1.238286 2.303671 8 1 0 0.957182 2.444358 0.244080 9 1 0 0.970297 -2.446089 0.233042 10 1 0 0.375868 -1.252550 2.298023 11 1 0 -0.447479 -1.344032 -1.696603 12 1 0 -0.451282 1.348004 -1.693354 13 6 0 2.081044 0.783324 -0.704732 14 1 0 1.882784 1.179544 -1.709720 15 1 0 3.084704 1.145297 -0.442539 16 6 0 2.083392 -0.774497 -0.710517 17 1 0 3.090006 -1.135077 -0.457582 18 1 0 1.880404 -1.164202 -1.717130 19 8 0 -1.798136 -1.144796 -0.088613 20 8 0 -1.799404 1.144193 -0.084134 21 6 0 -2.585627 -0.002572 0.212479 22 1 0 -3.499463 -0.002432 -0.407749 23 1 0 -2.843072 -0.004270 1.275420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521422 0.9987777 0.9273801 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 649.0758500690 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002045 0.000481 -0.000508 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582542 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054975 0.000013988 -0.000102879 2 6 0.000137888 0.000051329 0.000153503 3 6 -0.000100378 0.000042763 -0.000261420 4 6 0.000063711 0.000038637 0.000172536 5 6 -0.000089964 -0.000019503 -0.000097150 6 6 0.000001464 -0.000005251 0.000031844 7 1 -0.000009617 0.000004740 -0.000001984 8 1 -0.000050796 -0.000007005 -0.000028314 9 1 0.000054221 -0.000007645 0.000046215 10 1 0.000003793 0.000008537 -0.000003169 11 1 -0.000095094 0.000036402 -0.000050593 12 1 0.000060407 0.000038902 0.000047368 13 6 -0.000062907 -0.000086276 -0.000038188 14 1 0.000002743 -0.000010723 -0.000004018 15 1 0.000012940 -0.000032342 0.000016964 16 6 0.000049216 0.000049312 -0.000002167 17 1 0.000000515 0.000023758 0.000015775 18 1 0.000009159 0.000016047 -0.000014895 19 8 0.000335976 -0.000454685 0.000034658 20 8 -0.000195710 -0.000509201 0.000134382 21 6 -0.000061870 0.000749097 -0.000042023 22 1 0.000001774 0.000100990 -0.000010746 23 1 -0.000012495 -0.000041869 0.000004304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749097 RMS 0.000145405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484306 RMS 0.000061024 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 -0.00052 0.00189 0.00380 0.00562 Eigenvalues --- 0.01342 0.01451 0.01497 0.01614 0.02317 Eigenvalues --- 0.02426 0.02542 0.02838 0.03192 0.03546 Eigenvalues --- 0.03651 0.04083 0.04360 0.04701 0.05183 Eigenvalues --- 0.05199 0.05474 0.07173 0.07233 0.07514 Eigenvalues --- 0.07535 0.07952 0.08548 0.09212 0.09643 Eigenvalues --- 0.10103 0.10240 0.10671 0.11091 0.11809 Eigenvalues --- 0.11869 0.12681 0.14573 0.18627 0.18992 Eigenvalues --- 0.23699 0.25508 0.25833 0.25893 0.28668 Eigenvalues --- 0.29473 0.29894 0.30416 0.31518 0.31914 Eigenvalues --- 0.31980 0.32767 0.33985 0.35267 0.35274 Eigenvalues --- 0.35973 0.36065 0.37549 0.38793 0.39144 Eigenvalues --- 0.41545 0.41620 0.43864 Eigenvectors required to have negative eigenvalues: R4 R10 D36 D34 D52 1 0.56547 0.56002 0.17433 -0.17229 -0.15379 D40 R7 D57 D3 D22 1 0.15324 -0.12338 -0.11762 0.11739 -0.11201 RFO step: Lambda0=2.280252449D-09 Lambda=-5.21569815D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06402954 RMS(Int)= 0.00240441 Iteration 2 RMS(Cart)= 0.00317161 RMS(Int)= 0.00062641 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00062640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 -0.00007 0.00000 -0.00154 -0.00134 2.61227 R2 2.66727 0.00000 0.00000 -0.00049 -0.00006 2.66721 R3 2.05426 0.00001 0.00000 0.00000 0.00000 2.05426 R4 4.33924 0.00001 0.00000 0.07413 0.07401 4.41324 R5 2.05781 0.00000 0.00000 0.00013 0.00013 2.05795 R6 2.86244 0.00002 0.00000 -0.00047 -0.00057 2.86188 R7 2.61401 -0.00001 0.00000 0.00311 0.00259 2.61660 R8 2.04372 0.00001 0.00000 -0.00085 -0.00085 2.04286 R9 2.63221 -0.00001 0.00000 -0.00477 -0.00502 2.62719 R10 4.35906 -0.00001 0.00000 -0.07412 -0.07414 4.28492 R11 2.04328 -0.00001 0.00000 0.00147 0.00147 2.04475 R12 2.63108 0.00000 0.00000 0.00912 0.00920 2.64028 R13 2.61259 0.00001 0.00000 0.00234 0.00255 2.61514 R14 2.05775 0.00000 0.00000 -0.00020 -0.00020 2.05755 R15 2.86199 0.00003 0.00000 0.00119 0.00114 2.86314 R16 2.05437 -0.00001 0.00000 -0.00030 -0.00030 2.05407 R17 2.07551 0.00000 0.00000 0.00141 0.00141 2.07693 R18 2.07621 0.00001 0.00000 -0.00018 -0.00018 2.07603 R19 2.94388 -0.00007 0.00000 -0.00107 -0.00124 2.94264 R20 2.07635 0.00000 0.00000 0.00012 0.00012 2.07647 R21 2.07556 0.00001 0.00000 -0.00144 -0.00144 2.07412 R22 2.68280 0.00048 0.00000 -0.01808 -0.01771 2.66509 R23 2.68660 -0.00045 0.00000 0.01412 0.01417 2.70077 R24 2.08708 0.00001 0.00000 0.00065 0.00065 2.08773 R25 2.06675 0.00001 0.00000 -0.00186 -0.00186 2.06489 A1 2.06834 0.00002 0.00000 0.00574 0.00515 2.07349 A2 2.09693 -0.00001 0.00000 -0.00423 -0.00395 2.09298 A3 2.09035 -0.00001 0.00000 -0.00067 -0.00036 2.08999 A4 1.70168 -0.00004 0.00000 -0.02133 -0.02088 1.68080 A5 2.07649 0.00000 0.00000 0.00160 0.00171 2.07820 A6 2.10503 0.00000 0.00000 0.01791 0.01634 2.12137 A7 1.73612 -0.00001 0.00000 0.01568 0.01588 1.75200 A8 1.64554 0.00002 0.00000 -0.03171 -0.03201 1.61352 A9 2.02321 0.00002 0.00000 -0.00355 -0.00293 2.02028 A10 1.87045 0.00000 0.00000 -0.01747 -0.01843 1.85203 A11 1.54850 -0.00001 0.00000 -0.03196 -0.03149 1.51701 A12 1.78647 -0.00003 0.00000 0.01927 0.01997 1.80644 A13 2.21845 0.00004 0.00000 0.00852 0.00784 2.22629 A14 1.90196 -0.00003 0.00000 0.00193 0.00157 1.90353 A15 2.03125 0.00002 0.00000 0.00844 0.00877 2.04002 A16 1.86618 0.00000 0.00000 0.01716 0.01598 1.88217 A17 2.22302 -0.00004 0.00000 -0.00810 -0.00854 2.21447 A18 1.90205 0.00003 0.00000 -0.00681 -0.00714 1.89492 A19 1.54193 0.00004 0.00000 0.02794 0.02840 1.57034 A20 1.78645 -0.00002 0.00000 -0.01823 -0.01711 1.76934 A21 2.03276 0.00000 0.00000 -0.00119 -0.00108 2.03168 A22 1.69740 -0.00004 0.00000 0.02035 0.02083 1.71823 A23 1.73590 0.00003 0.00000 -0.01580 -0.01566 1.72024 A24 1.64102 0.00004 0.00000 0.03012 0.02983 1.67085 A25 2.07750 0.00000 0.00000 0.00020 0.00030 2.07780 A26 2.10704 -0.00001 0.00000 -0.01740 -0.01884 2.08820 A27 2.02396 0.00001 0.00000 0.00268 0.00329 2.02725 A28 2.06938 -0.00001 0.00000 -0.00510 -0.00570 2.06368 A29 2.09027 0.00000 0.00000 -0.00011 0.00022 2.09049 A30 2.09647 0.00001 0.00000 0.00431 0.00458 2.10106 A31 1.92281 0.00001 0.00000 -0.00722 -0.00621 1.91661 A32 1.88575 -0.00001 0.00000 0.00985 0.01083 1.89658 A33 1.96897 0.00002 0.00000 -0.00009 -0.00332 1.96565 A34 1.83839 0.00001 0.00000 -0.00466 -0.00514 1.83325 A35 1.93652 -0.00002 0.00000 0.00067 0.00148 1.93800 A36 1.90601 -0.00002 0.00000 0.00153 0.00260 1.90861 A37 1.96915 -0.00001 0.00000 0.00137 -0.00191 1.96724 A38 1.88638 0.00001 0.00000 -0.00985 -0.00892 1.87746 A39 1.92249 0.00002 0.00000 0.00607 0.00717 1.92966 A40 1.90572 -0.00001 0.00000 -0.00095 0.00005 1.90577 A41 1.93685 -0.00001 0.00000 -0.00189 -0.00096 1.93589 A42 1.83781 0.00001 0.00000 0.00516 0.00468 1.84249 A43 1.84918 -0.00013 0.00000 -0.00566 -0.00709 1.84209 A44 1.84809 0.00015 0.00000 -0.01667 -0.01871 1.82938 A45 1.87337 -0.00002 0.00000 -0.00289 -0.00406 1.86931 A46 1.91768 0.00011 0.00000 -0.00241 -0.00210 1.91558 A47 1.91288 -0.00004 0.00000 0.00975 0.00999 1.92287 A48 1.91805 -0.00008 0.00000 -0.00242 -0.00207 1.91598 A49 1.91155 0.00004 0.00000 -0.00712 -0.00690 1.90465 A50 1.92946 0.00000 0.00000 0.00486 0.00483 1.93429 D1 1.15247 0.00003 0.00000 -0.01720 -0.01755 1.13492 D2 2.98901 -0.00001 0.00000 -0.01126 -0.01110 2.97791 D3 -0.58448 0.00003 0.00000 0.02947 0.03010 -0.55438 D4 -1.73853 0.00001 0.00000 -0.02082 -0.02127 -1.75980 D5 0.09802 -0.00003 0.00000 -0.01488 -0.01482 0.08320 D6 2.80771 0.00002 0.00000 0.02585 0.02638 2.83409 D7 0.00207 -0.00002 0.00000 0.01576 0.01574 0.01781 D8 -2.89208 -0.00002 0.00000 0.01920 0.01908 -2.87300 D9 2.89403 0.00000 0.00000 0.01884 0.01893 2.91296 D10 -0.00012 -0.00001 0.00000 0.02228 0.02227 0.02215 D11 -0.99509 0.00000 0.00000 -0.05466 -0.05427 -1.04936 D12 3.04252 -0.00003 0.00000 -0.04788 -0.04803 2.99449 D13 1.00483 -0.00004 0.00000 -0.05071 -0.05103 0.95380 D14 -3.10960 0.00002 0.00000 -0.05448 -0.05419 3.11940 D15 0.92801 -0.00001 0.00000 -0.04769 -0.04795 0.88006 D16 -1.10968 -0.00002 0.00000 -0.05052 -0.05094 -1.16063 D17 1.12827 0.00000 0.00000 -0.04632 -0.04639 1.08188 D18 -1.11731 -0.00004 0.00000 -0.03954 -0.04015 -1.15746 D19 3.12818 -0.00005 0.00000 -0.04237 -0.04315 3.08503 D20 2.73074 -0.00002 0.00000 -0.12445 -0.12490 2.60584 D21 -1.55269 0.00000 0.00000 -0.12835 -0.12834 -1.68103 D22 0.55608 -0.00002 0.00000 -0.11974 -0.11973 0.43636 D23 0.96229 0.00001 0.00000 -0.08320 -0.08306 0.87923 D24 2.96205 0.00003 0.00000 -0.08710 -0.08650 2.87555 D25 -1.21237 0.00001 0.00000 -0.07849 -0.07789 -1.29025 D26 -0.83020 0.00001 0.00000 -0.08389 -0.08409 -0.91430 D27 1.16956 0.00003 0.00000 -0.08778 -0.08753 1.08203 D28 -3.00486 0.00001 0.00000 -0.07918 -0.07891 -3.08378 D29 -0.00132 -0.00002 0.00000 0.06440 0.06434 0.06301 D30 -1.76780 -0.00006 0.00000 0.01630 0.01676 -1.75104 D31 1.91765 -0.00004 0.00000 0.04858 0.04899 1.96663 D32 1.77539 -0.00003 0.00000 0.01097 0.01054 1.78593 D33 0.00892 -0.00006 0.00000 -0.03713 -0.03704 -0.02812 D34 -2.58882 -0.00004 0.00000 -0.00485 -0.00481 -2.59363 D35 -1.92232 0.00002 0.00000 0.04971 0.04953 -1.87279 D36 2.59439 -0.00001 0.00000 0.00161 0.00195 2.59634 D37 -0.00335 0.00001 0.00000 0.03389 0.03418 0.03083 D38 -2.15334 -0.00004 0.00000 -0.06851 -0.06730 -2.22063 D39 -0.17660 -0.00007 0.00000 -0.07841 -0.07807 -0.25466 D40 2.47577 -0.00001 0.00000 -0.04402 -0.04379 2.43198 D41 0.99720 0.00002 0.00000 -0.05464 -0.05494 0.94226 D42 3.11153 0.00002 0.00000 -0.05284 -0.05305 3.05848 D43 -1.12661 0.00004 0.00000 -0.04596 -0.04582 -1.17243 D44 -3.03889 0.00000 0.00000 -0.04946 -0.04929 -3.08818 D45 -0.92456 -0.00001 0.00000 -0.04766 -0.04740 -0.97196 D46 1.12048 0.00001 0.00000 -0.04078 -0.04016 1.08032 D47 -1.00118 0.00000 0.00000 -0.04565 -0.04545 -1.04663 D48 1.11315 -0.00001 0.00000 -0.04386 -0.04356 1.06959 D49 -3.12499 0.00001 0.00000 -0.03698 -0.03633 3.12187 D50 0.18220 -0.00003 0.00000 0.02772 0.02784 0.21004 D51 2.15416 -0.00002 0.00000 0.03591 0.03521 2.18937 D52 -2.48210 0.00001 0.00000 0.05823 0.05862 -2.42348 D53 -1.15106 -0.00001 0.00000 -0.01807 -0.01775 -1.16881 D54 1.74218 -0.00001 0.00000 -0.02217 -0.02176 1.72043 D55 -2.98502 -0.00002 0.00000 -0.01192 -0.01209 -2.99711 D56 -0.09177 -0.00002 0.00000 -0.01602 -0.01610 -0.10787 D57 0.57833 0.00000 0.00000 0.02637 0.02575 0.60407 D58 -2.81161 0.00000 0.00000 0.02227 0.02174 -2.78987 D59 1.21529 -0.00003 0.00000 -0.07741 -0.07785 1.13744 D60 -2.95894 -0.00004 0.00000 -0.08448 -0.08503 -3.04397 D61 -0.95970 -0.00002 0.00000 -0.08059 -0.08067 -1.04037 D62 -0.54570 0.00000 0.00000 -0.11678 -0.11666 -0.66236 D63 1.56325 -0.00001 0.00000 -0.12385 -0.12384 1.43941 D64 -2.72068 0.00001 0.00000 -0.11996 -0.11948 -2.84017 D65 3.00535 0.00003 0.00000 -0.07923 -0.07939 2.92595 D66 -1.16889 0.00001 0.00000 -0.08629 -0.08657 -1.25546 D67 0.83036 0.00003 0.00000 -0.08241 -0.08222 0.74814 D68 -0.00587 0.00001 0.00000 0.15120 0.15109 0.14522 D69 -2.10376 0.00001 0.00000 0.16341 0.16353 -1.94023 D70 2.16125 0.00002 0.00000 0.15878 0.15837 2.31962 D71 -2.17302 -0.00001 0.00000 0.16027 0.16058 -2.01244 D72 2.01228 0.00000 0.00000 0.17248 0.17302 2.18530 D73 -0.00590 0.00000 0.00000 0.16785 0.16787 0.16197 D74 2.09130 0.00000 0.00000 0.16464 0.16443 2.25573 D75 -0.00658 0.00000 0.00000 0.17685 0.17687 0.17029 D76 -2.02477 0.00001 0.00000 0.17222 0.17172 -1.85305 D77 -0.28987 -0.00001 0.00000 -0.07702 -0.07721 -0.36708 D78 1.79524 -0.00006 0.00000 -0.08300 -0.08324 1.71199 D79 -2.36451 -0.00002 0.00000 -0.07222 -0.07209 -2.43660 D80 0.28775 0.00004 0.00000 0.09624 0.09632 0.38406 D81 -1.79713 -0.00002 0.00000 0.10221 0.10237 -1.69475 D82 2.36323 0.00000 0.00000 0.10230 0.10212 2.46536 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.312769 0.001800 NO RMS Displacement 0.064079 0.001200 NO Predicted change in Energy=-1.612769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835376 0.712022 1.542334 2 6 0 1.159566 1.373976 0.372884 3 6 0 -0.736185 0.721721 -0.824919 4 6 0 -0.704677 -0.661808 -0.870657 5 6 0 1.074239 -1.356935 0.351528 6 6 0 0.779466 -0.698263 1.532359 7 1 0 0.408716 1.262851 2.376759 8 1 0 1.054822 2.457153 0.331462 9 1 0 0.904632 -2.430602 0.288493 10 1 0 0.291969 -1.224948 2.348721 11 1 0 -0.375980 -1.276868 -1.697980 12 1 0 -0.418028 1.413805 -1.592015 13 6 0 2.095283 0.763783 -0.649674 14 1 0 1.821504 1.107523 -1.657061 15 1 0 3.106846 1.157046 -0.479430 16 6 0 2.127569 -0.791463 -0.579216 17 1 0 3.108774 -1.115853 -0.205829 18 1 0 2.033369 -1.231138 -1.580457 19 8 0 -1.769531 -1.156419 -0.113325 20 8 0 -1.788885 1.125321 -0.011452 21 6 0 -2.595087 -0.043692 0.149836 22 1 0 -3.433146 -0.022028 -0.569697 23 1 0 -2.965813 -0.084067 1.176924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382352 0.000000 3 C 2.841440 2.335388 0.000000 4 C 3.175168 3.027575 1.384644 0.000000 5 C 2.399095 2.732328 2.997078 2.267483 0.000000 6 C 1.411428 2.404794 3.141705 2.824623 1.383872 7 H 1.087068 2.142811 3.443016 3.935692 3.377538 8 H 2.135380 1.089018 2.748935 3.777412 3.814191 9 H 3.384227 3.814043 3.724125 2.657468 1.088806 10 H 2.167349 3.378026 3.862462 3.416844 2.148987 11 H 3.990325 3.697749 2.210507 1.082036 2.511977 12 H 3.447849 2.520162 1.081036 2.216008 3.698813 13 C 2.528823 1.514439 2.837197 3.149749 2.557809 14 H 3.371201 2.151705 2.717181 3.182853 3.265944 15 H 3.073297 2.136679 3.883008 4.241343 3.337976 16 C 2.903653 2.555905 3.248259 2.850152 1.515107 17 H 3.400815 3.214587 4.306235 3.897507 2.123229 18 H 3.868188 3.371305 3.472020 2.885281 2.160630 19 O 3.608021 3.901141 2.258668 1.397178 2.888481 20 O 3.077631 2.983774 1.390252 2.259994 3.806682 21 C 3.778654 4.019571 2.234172 2.235425 3.902466 22 H 4.818690 4.891859 2.809253 2.818588 4.790318 23 H 3.900810 4.448721 3.102888 3.104692 4.315495 6 7 8 9 10 6 C 0.000000 7 H 2.167127 0.000000 8 H 3.387422 2.455004 0.000000 9 H 2.136320 4.271812 4.890250 0.000000 10 H 1.086967 2.490695 4.267217 2.464446 0.000000 11 H 3.479213 4.865122 4.484277 2.630046 4.101784 12 H 3.956834 4.056779 2.637731 4.479420 4.795467 13 C 2.937724 3.500410 2.216459 3.535803 4.024595 14 H 3.810394 4.276891 2.522603 4.140551 4.881208 15 H 3.592515 3.930511 2.560982 4.279097 4.647135 16 C 2.506953 3.989041 3.540286 2.221547 3.482837 17 H 2.936214 4.429256 4.156173 2.613649 3.804211 18 H 3.397918 4.951670 4.268077 2.491131 4.297784 19 O 3.068480 4.098554 4.607896 2.989339 3.211876 20 O 3.507883 3.248372 3.158803 4.470972 3.927357 21 C 3.705057 3.960944 4.428211 4.238467 3.816484 22 H 4.756262 5.009233 5.205793 5.035279 4.882689 23 H 3.811915 3.826388 4.830954 4.612578 3.645252 11 12 13 14 15 11 H 0.000000 12 H 2.693086 0.000000 13 C 3.371994 2.761750 0.000000 14 H 3.242828 2.261314 1.099063 0.000000 15 H 4.420280 3.705200 1.098589 1.743953 0.000000 16 C 2.784782 3.516963 1.557176 2.204898 2.183031 17 H 3.794200 4.556206 2.181099 2.950685 2.289307 18 H 2.412647 3.606273 2.202249 2.349488 2.840429 19 O 2.113675 3.258701 4.348751 4.517088 5.409732 20 O 3.257482 2.112025 3.952822 3.967777 4.918149 21 C 3.139997 3.146097 4.826055 4.908814 5.860869 22 H 3.491978 3.492518 5.584570 5.483575 6.646040 23 H 4.049084 4.049920 5.447018 5.689443 6.415689 16 17 18 19 20 16 C 0.000000 17 H 1.098822 0.000000 18 H 1.097576 1.749111 0.000000 19 O 3.941781 4.879351 4.076777 0.000000 20 O 4.397162 5.389593 4.756501 2.284095 0.000000 21 C 4.836751 5.814642 5.081983 1.410304 1.429184 22 H 5.613704 6.642708 5.689145 2.064638 2.081259 23 H 5.433874 6.314840 5.823293 2.060527 2.063981 21 22 23 21 C 0.000000 22 H 1.104780 0.000000 23 H 1.092693 1.809125 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 0.871379 0.760963 1.441319 2 6 0 1.168903 1.372379 0.237763 3 6 0 -0.768563 0.698009 -0.878252 4 6 0 -0.754538 -0.686540 -0.870136 5 6 0 1.051157 -1.355956 0.326871 6 6 0 0.798765 -0.647799 1.488729 7 1 0 0.475771 1.349483 2.265245 8 1 0 1.075626 2.454353 0.156577 9 1 0 0.867273 -2.429008 0.311247 10 1 0 0.329259 -1.135806 2.338970 11 1 0 -0.457385 -1.337703 -1.681609 12 1 0 -0.464944 1.355372 -1.680952 13 6 0 2.067118 0.710657 -0.786375 14 1 0 1.768002 1.018135 -1.798269 15 1 0 3.087746 1.097308 -0.661000 16 6 0 2.083320 -0.840919 -0.655435 17 1 0 3.071183 -1.162962 -0.297910 18 1 0 1.954740 -1.318249 -1.635382 19 8 0 -1.802467 -1.137422 -0.063504 20 8 0 -1.792231 1.146618 -0.051418 21 6 0 -2.606941 -0.004761 0.179105 22 1 0 -3.465387 -0.000583 -0.516302 23 1 0 -2.947897 -0.000109 1.217231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9585653 0.9954183 0.9241295 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 648.9761209214 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.017812 -0.001959 0.006137 Ang= 2.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490280233 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 0.000265802 0.000128646 -0.000365371 2 6 -0.000142051 -0.000101275 0.000073889 3 6 0.000821806 0.000273866 -0.000556525 4 6 0.000108886 0.000881232 0.000068119 5 6 -0.000031155 -0.000349349 0.000150695 6 6 -0.000541433 0.000066433 -0.000115165 7 1 -0.000101463 0.000016652 -0.000023948 8 1 -0.000219366 -0.000019207 0.000143869 9 1 0.000201802 -0.000042518 0.000176452 10 1 0.000070196 0.000015935 -0.000010912 11 1 0.000039790 0.000030858 0.000082725 12 1 0.000051083 0.000111861 0.000040968 13 6 -0.000252410 -0.000334090 -0.000234575 14 1 0.000315835 -0.000034537 -0.000085659 15 1 0.000088850 -0.000275218 0.000441918 16 6 0.000118370 0.000486031 -0.000024409 17 1 0.000073912 0.000094422 -0.000179483 18 1 -0.000223846 0.000148435 -0.000093979 19 8 0.002106148 -0.003434426 0.000062057 20 8 -0.002093511 -0.003542693 -0.000517141 21 6 -0.000507650 0.005339013 0.000505903 22 1 -0.000324305 0.000984289 0.000259474 23 1 0.000174711 -0.000444360 0.000201099 ------------------------------------------------------------------- Cartesian Forces: Max 0.005339013 RMS 0.000989892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717644 RMS 0.000459804 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 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00071 0.00222 0.00380 0.00551 Eigenvalues --- 0.01341 0.01452 0.01497 0.01614 0.02316 Eigenvalues --- 0.02427 0.02540 0.02838 0.03191 0.03551 Eigenvalues --- 0.03644 0.04083 0.04359 0.04695 0.05182 Eigenvalues --- 0.05197 0.05472 0.07175 0.07225 0.07511 Eigenvalues --- 0.07538 0.07950 0.08548 0.09205 0.09655 Eigenvalues --- 0.10132 0.10219 0.10673 0.11127 0.11808 Eigenvalues --- 0.11868 0.12644 0.14555 0.18559 0.18978 Eigenvalues --- 0.23660 0.25489 0.25631 0.25840 0.28643 Eigenvalues --- 0.29201 0.29887 0.30412 0.31513 0.31907 Eigenvalues --- 0.31912 0.32767 0.33984 0.35266 0.35272 Eigenvalues --- 0.35973 0.36065 0.37462 0.38792 0.39127 Eigenvalues --- 0.41513 0.41556 0.43858 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56461 0.56055 0.17376 -0.17191 -0.15943 D40 R7 D3 D57 D32 1 0.15501 -0.12335 0.11781 -0.11716 -0.11329 RFO step: Lambda0=8.922927003D-08 Lambda=-5.00681368D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03995065 RMS(Int)= 0.00096974 Iteration 2 RMS(Cart)= 0.00128409 RMS(Int)= 0.00023264 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00023264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61227 -0.00038 0.00000 0.00023 0.00030 2.61257 R2 2.66721 -0.00009 0.00000 -0.00013 0.00000 2.66722 R3 2.05426 0.00003 0.00000 0.00008 0.00008 2.05434 R4 4.41324 -0.00021 0.00000 -0.04173 -0.04180 4.37145 R5 2.05795 0.00000 0.00000 -0.00011 -0.00011 2.05784 R6 2.86188 0.00012 0.00000 0.00023 0.00021 2.86208 R7 2.61660 -0.00035 0.00000 -0.00180 -0.00198 2.61462 R8 2.04286 0.00006 0.00000 0.00034 0.00034 2.04321 R9 2.62719 0.00018 0.00000 0.00315 0.00306 2.63026 R10 4.28492 -0.00015 0.00000 0.04113 0.04114 4.32606 R11 2.04475 -0.00007 0.00000 -0.00085 -0.00085 2.04390 R12 2.64028 0.00055 0.00000 -0.00533 -0.00530 2.63499 R13 2.61514 -0.00011 0.00000 -0.00142 -0.00136 2.61378 R14 2.05755 0.00000 0.00000 0.00010 0.00010 2.05765 R15 2.86314 0.00025 0.00000 -0.00032 -0.00032 2.86282 R16 2.05407 -0.00005 0.00000 0.00011 0.00011 2.05418 R17 2.07693 -0.00001 0.00000 -0.00089 -0.00089 2.07604 R18 2.07603 0.00005 0.00000 0.00024 0.00024 2.07627 R19 2.94264 -0.00045 0.00000 -0.00004 -0.00007 2.94257 R20 2.07647 -0.00002 0.00000 -0.00013 -0.00013 2.07634 R21 2.07412 0.00004 0.00000 0.00090 0.00090 2.07502 R22 2.66509 0.00372 0.00000 0.01914 0.01927 2.68436 R23 2.70077 -0.00319 0.00000 -0.01670 -0.01671 2.68406 R24 2.08773 0.00010 0.00000 -0.00037 -0.00037 2.08736 R25 2.06489 0.00014 0.00000 0.00143 0.00143 2.06632 A1 2.07349 0.00016 0.00000 -0.00235 -0.00253 2.07095 A2 2.09298 -0.00009 0.00000 0.00191 0.00200 2.09498 A3 2.08999 -0.00006 0.00000 -0.00015 -0.00006 2.08993 A4 1.68080 -0.00017 0.00000 0.01031 0.01046 1.69127 A5 2.07820 -0.00012 0.00000 -0.00132 -0.00129 2.07691 A6 2.12137 -0.00006 0.00000 -0.00885 -0.00934 2.11203 A7 1.75200 -0.00001 0.00000 -0.01042 -0.01035 1.74165 A8 1.61352 0.00017 0.00000 0.01973 0.01958 1.63310 A9 2.02028 0.00018 0.00000 0.00253 0.00277 2.02305 A10 1.85203 -0.00007 0.00000 0.01107 0.01077 1.86279 A11 1.51701 0.00011 0.00000 0.01842 0.01852 1.53553 A12 1.80644 -0.00012 0.00000 -0.01383 -0.01363 1.79281 A13 2.22629 0.00015 0.00000 -0.00141 -0.00167 2.22463 A14 1.90353 -0.00021 0.00000 -0.00216 -0.00230 1.90123 A15 2.04002 0.00011 0.00000 -0.00578 -0.00557 2.03445 A16 1.88217 0.00016 0.00000 -0.00805 -0.00847 1.87370 A17 2.21447 -0.00016 0.00000 0.00356 0.00347 2.21794 A18 1.89492 0.00012 0.00000 0.00623 0.00604 1.90096 A19 1.57034 0.00004 0.00000 -0.01490 -0.01476 1.55558 A20 1.76934 -0.00041 0.00000 0.00771 0.00821 1.77755 A21 2.03168 0.00013 0.00000 -0.00041 -0.00037 2.03131 A22 1.71823 -0.00028 0.00000 -0.01351 -0.01333 1.70490 A23 1.72024 0.00017 0.00000 0.01072 0.01076 1.73099 A24 1.67085 0.00009 0.00000 -0.01564 -0.01573 1.65513 A25 2.07780 -0.00003 0.00000 -0.00052 -0.00046 2.07734 A26 2.08820 -0.00003 0.00000 0.01115 0.01066 2.09885 A27 2.02725 0.00007 0.00000 -0.00227 -0.00203 2.02522 A28 2.06368 -0.00007 0.00000 0.00365 0.00345 2.06713 A29 2.09049 0.00005 0.00000 -0.00019 -0.00008 2.09040 A30 2.10106 0.00004 0.00000 -0.00268 -0.00259 2.09847 A31 1.91661 0.00011 0.00000 0.00396 0.00430 1.92091 A32 1.89658 0.00000 0.00000 -0.00738 -0.00704 1.88954 A33 1.96565 0.00004 0.00000 0.00405 0.00295 1.96860 A34 1.83325 0.00008 0.00000 0.00379 0.00363 1.83688 A35 1.93800 -0.00008 0.00000 -0.00116 -0.00088 1.93712 A36 1.90861 -0.00015 0.00000 -0.00353 -0.00318 1.90543 A37 1.96724 0.00003 0.00000 0.00327 0.00219 1.96943 A38 1.87746 0.00002 0.00000 0.00455 0.00485 1.88231 A39 1.92966 0.00008 0.00000 -0.00441 -0.00404 1.92562 A40 1.90577 -0.00009 0.00000 -0.00141 -0.00108 1.90468 A41 1.93589 -0.00010 0.00000 -0.00016 0.00015 1.93604 A42 1.84249 0.00005 0.00000 -0.00200 -0.00217 1.84032 A43 1.84209 -0.00076 0.00000 0.00419 0.00343 1.84552 A44 1.82938 0.00139 0.00000 0.01755 0.01664 1.84602 A45 1.86931 -0.00047 0.00000 0.00315 0.00255 1.87186 A46 1.91558 0.00109 0.00000 0.00267 0.00281 1.91839 A47 1.92287 -0.00035 0.00000 -0.01017 -0.01003 1.91284 A48 1.91598 -0.00071 0.00000 0.00073 0.00093 1.91691 A49 1.90465 0.00049 0.00000 0.00748 0.00758 1.91223 A50 1.93429 -0.00008 0.00000 -0.00359 -0.00361 1.93068 D1 1.13492 0.00011 0.00000 0.01080 0.01066 1.14558 D2 2.97791 -0.00004 0.00000 0.00446 0.00450 2.98241 D3 -0.55438 0.00002 0.00000 -0.01752 -0.01730 -0.57169 D4 -1.75980 0.00012 0.00000 0.01352 0.01336 -1.74644 D5 0.08320 -0.00003 0.00000 0.00718 0.00719 0.09039 D6 2.83409 0.00003 0.00000 -0.01480 -0.01461 2.81948 D7 0.01781 0.00003 0.00000 -0.00935 -0.00934 0.00847 D8 -2.87300 -0.00005 0.00000 -0.01238 -0.01242 -2.88542 D9 2.91296 0.00001 0.00000 -0.01176 -0.01173 2.90122 D10 0.02215 -0.00006 0.00000 -0.01480 -0.01481 0.00734 D11 -1.04936 0.00006 0.00000 0.03106 0.03119 -1.01818 D12 2.99449 -0.00012 0.00000 0.02478 0.02472 3.01920 D13 0.95380 -0.00026 0.00000 0.02712 0.02696 0.98075 D14 3.11940 0.00023 0.00000 0.03204 0.03214 -3.13164 D15 0.88006 0.00005 0.00000 0.02576 0.02567 0.90574 D16 -1.16063 -0.00008 0.00000 0.02811 0.02791 -1.13271 D17 1.08188 0.00001 0.00000 0.02643 0.02642 1.10829 D18 -1.15746 -0.00017 0.00000 0.02015 0.01995 -1.13751 D19 3.08503 -0.00031 0.00000 0.02250 0.02219 3.10722 D20 2.60584 0.00001 0.00000 0.07337 0.07321 2.67905 D21 -1.68103 0.00016 0.00000 0.07594 0.07594 -1.60509 D22 0.43636 0.00000 0.00000 0.06899 0.06897 0.50532 D23 0.87923 0.00011 0.00000 0.05003 0.05008 0.92930 D24 2.87555 0.00025 0.00000 0.05260 0.05280 2.92835 D25 -1.29025 0.00009 0.00000 0.04565 0.04583 -1.24442 D26 -0.91430 0.00000 0.00000 0.05137 0.05130 -0.86300 D27 1.08203 0.00015 0.00000 0.05394 0.05402 1.13605 D28 -3.08378 -0.00001 0.00000 0.04699 0.04705 -3.03673 D29 0.06301 -0.00009 0.00000 -0.03744 -0.03747 0.02555 D30 -1.75104 -0.00020 0.00000 -0.01226 -0.01212 -1.76316 D31 1.96663 -0.00043 0.00000 -0.02949 -0.02926 1.93737 D32 1.78593 0.00006 0.00000 -0.00448 -0.00459 1.78135 D33 -0.02812 -0.00005 0.00000 0.02070 0.02076 -0.00736 D34 -2.59363 -0.00028 0.00000 0.00347 0.00362 -2.59002 D35 -1.87279 0.00017 0.00000 -0.02595 -0.02596 -1.89875 D36 2.59634 0.00006 0.00000 -0.00076 -0.00061 2.59573 D37 0.03083 -0.00016 0.00000 -0.01799 -0.01775 0.01307 D38 -2.22063 0.00002 0.00000 0.04442 0.04494 -2.17569 D39 -0.25466 -0.00021 0.00000 0.04952 0.04976 -0.20490 D40 2.43198 -0.00008 0.00000 0.03196 0.03219 2.46417 D41 0.94226 0.00013 0.00000 0.03257 0.03247 0.97472 D42 3.05848 0.00007 0.00000 0.03128 0.03121 3.08969 D43 -1.17243 0.00019 0.00000 0.02753 0.02759 -1.14484 D44 -3.08818 0.00001 0.00000 0.02815 0.02819 -3.05999 D45 -0.97196 -0.00004 0.00000 0.02686 0.02694 -0.94502 D46 1.08032 0.00008 0.00000 0.02311 0.02332 1.10363 D47 -1.04663 0.00011 0.00000 0.02517 0.02525 -1.02138 D48 1.06959 0.00005 0.00000 0.02387 0.02399 1.09359 D49 3.12187 0.00018 0.00000 0.02012 0.02038 -3.14094 D50 0.21004 -0.00029 0.00000 -0.02591 -0.02583 0.18421 D51 2.18937 -0.00025 0.00000 -0.02913 -0.02932 2.16005 D52 -2.42348 -0.00039 0.00000 -0.04228 -0.04205 -2.46553 D53 -1.16881 -0.00005 0.00000 0.00931 0.00941 -1.15940 D54 1.72043 0.00002 0.00000 0.01275 0.01288 1.73331 D55 -2.99711 -0.00007 0.00000 0.00508 0.00501 -2.99210 D56 -0.10787 0.00001 0.00000 0.00851 0.00847 -0.09940 D57 0.60407 -0.00013 0.00000 -0.01444 -0.01464 0.58943 D58 -2.78987 -0.00005 0.00000 -0.01100 -0.01117 -2.80104 D59 1.13744 -0.00014 0.00000 0.04453 0.04438 1.18182 D60 -3.04397 -0.00021 0.00000 0.04783 0.04765 -2.99632 D61 -1.04037 -0.00010 0.00000 0.04569 0.04567 -0.99470 D62 -0.66236 0.00015 0.00000 0.06727 0.06728 -0.59508 D63 1.43941 0.00008 0.00000 0.07057 0.07056 1.50997 D64 -2.84017 0.00019 0.00000 0.06843 0.06857 -2.77160 D65 2.92595 0.00011 0.00000 0.04799 0.04792 2.97388 D66 -1.25546 0.00004 0.00000 0.05129 0.05120 -1.20426 D67 0.74814 0.00015 0.00000 0.04915 0.04921 0.79736 D68 0.14522 -0.00009 0.00000 -0.08704 -0.08707 0.05814 D69 -1.94023 -0.00008 0.00000 -0.09388 -0.09384 -2.03407 D70 2.31962 -0.00003 0.00000 -0.09052 -0.09065 2.22897 D71 -2.01244 -0.00021 0.00000 -0.09435 -0.09425 -2.10668 D72 2.18530 -0.00020 0.00000 -0.10119 -0.10101 2.08429 D73 0.16197 -0.00015 0.00000 -0.09783 -0.09783 0.06414 D74 2.25573 -0.00017 0.00000 -0.09619 -0.09627 2.15947 D75 0.17029 -0.00016 0.00000 -0.10303 -0.10303 0.06726 D76 -1.85305 -0.00011 0.00000 -0.09967 -0.09984 -1.95289 D77 -0.36708 0.00029 0.00000 0.05777 0.05763 -0.30945 D78 1.71199 -0.00023 0.00000 0.06195 0.06180 1.77380 D79 -2.43660 0.00017 0.00000 0.05254 0.05259 -2.38400 D80 0.38406 -0.00011 0.00000 -0.06661 -0.06660 0.31746 D81 -1.69475 -0.00076 0.00000 -0.07205 -0.07198 -1.76673 D82 2.46536 -0.00052 0.00000 -0.07284 -0.07295 2.39241 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.193316 0.001800 NO RMS Displacement 0.039903 0.001200 NO Predicted change in Energy=-3.006724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799426 0.707455 1.532116 2 6 0 1.125764 1.369115 0.362909 3 6 0 -0.723298 0.704574 -0.857980 4 6 0 -0.711390 -0.678831 -0.877669 5 6 0 1.092785 -1.363784 0.353784 6 6 0 0.776851 -0.703787 1.527536 7 1 0 0.345553 1.251460 2.356655 8 1 0 1.000453 2.449792 0.315278 9 1 0 0.943282 -2.440818 0.296639 10 1 0 0.299858 -1.238630 2.344877 11 1 0 -0.380800 -1.316671 -1.686185 12 1 0 -0.399898 1.376224 -1.641134 13 6 0 2.108912 0.772753 -0.622805 14 1 0 1.901246 1.146242 -1.634876 15 1 0 3.112423 1.146632 -0.377132 16 6 0 2.122118 -0.784075 -0.594609 17 1 0 3.112796 -1.129920 -0.268718 18 1 0 1.985970 -1.195773 -1.603414 19 8 0 -1.776624 -1.151012 -0.111768 20 8 0 -1.784121 1.135841 -0.066795 21 6 0 -2.581808 -0.015214 0.170144 22 1 0 -3.462990 -0.004024 -0.495812 23 1 0 -2.891709 -0.036432 1.218546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382510 0.000000 3 C 2.833947 2.313270 0.000000 4 C 3.164082 3.017989 1.383597 0.000000 5 C 2.400949 2.733114 3.007430 2.289254 0.000000 6 C 1.411430 2.403127 3.150336 2.828515 1.383150 7 H 1.087110 2.144201 3.431531 3.912033 3.377773 8 H 2.134676 1.088960 2.719125 3.760560 3.814888 9 H 3.385073 3.814876 3.742208 2.687291 1.088861 10 H 2.167348 3.377966 3.883450 3.423565 2.146823 11 H 3.980889 3.698915 2.211031 1.081586 2.516972 12 H 3.457621 2.518707 1.081218 2.214308 3.703437 13 C 2.522439 1.514549 2.842775 3.182162 2.559498 14 H 3.381771 2.154574 2.772520 3.275686 3.302818 15 H 3.031180 2.131659 3.890936 4.266661 3.303841 16 C 2.914984 2.558474 3.222085 2.849556 1.514939 17 H 3.459860 3.254601 4.292810 3.898551 2.126651 18 H 3.855088 3.344403 3.392215 2.840719 2.157923 19 O 3.576630 3.873011 2.260426 1.394375 2.914707 20 O 3.068346 2.950678 1.391873 2.258607 3.834267 21 C 3.716176 3.962275 2.242586 2.244273 3.918546 22 H 4.773561 4.866167 2.852927 2.858755 4.829684 23 H 3.778382 4.341402 3.092419 3.092019 4.287875 6 7 8 9 10 6 C 0.000000 7 H 2.167128 0.000000 8 H 3.385945 2.456037 0.000000 9 H 2.135435 4.270112 4.890979 0.000000 10 H 1.087026 2.490537 4.267852 2.460595 0.000000 11 H 3.470416 4.844321 4.483297 2.635999 4.088869 12 H 3.968836 4.068610 2.634593 4.486525 4.818237 13 C 2.928911 3.495108 2.218364 3.539930 4.015653 14 H 3.832456 4.285274 2.512722 4.185145 4.908206 15 H 3.536482 3.891035 2.576445 4.246049 4.583593 16 C 2.513900 4.001193 3.541739 2.220085 3.488242 17 H 2.977374 4.496798 4.197306 2.597089 3.841265 18 H 3.392177 4.935794 4.235889 2.499507 4.293461 19 O 3.067175 4.045815 4.567309 3.037809 3.217850 20 O 3.533370 3.228311 3.102628 4.512572 3.974575 21 C 3.687443 3.867135 4.350852 4.280866 3.811851 22 H 4.749722 4.921159 5.157655 5.097173 4.873683 23 H 3.741547 3.665218 4.705968 4.619323 3.591657 11 12 13 14 15 11 H 0.000000 12 H 2.693340 0.000000 13 C 3.419815 2.774040 0.000000 14 H 3.358021 2.312616 1.098594 0.000000 15 H 4.470357 3.739894 1.098715 1.746102 0.000000 16 C 2.782049 3.481763 1.557139 2.203874 2.180740 17 H 3.774825 4.528058 2.180212 2.918074 2.279132 18 H 2.371301 3.508412 2.202680 2.343757 2.873938 19 O 2.110582 3.259027 4.365709 4.596080 5.408545 20 O 3.256770 2.110072 3.949264 4.005111 4.906380 21 C 3.159776 3.158728 4.822086 4.970397 5.837265 22 H 3.555267 3.549561 5.627220 5.603178 6.676387 23 H 4.047362 4.047529 5.389950 5.702030 6.324194 16 17 18 19 20 16 C 0.000000 17 H 1.098752 0.000000 18 H 1.098052 1.747995 0.000000 19 O 3.945627 4.891984 4.047731 0.000000 20 O 4.384447 5.399467 4.691611 2.287308 0.000000 21 C 4.827310 5.819251 5.040221 1.420504 1.420343 22 H 5.640184 6.675341 5.686670 2.075307 2.074114 23 H 5.383769 6.281859 5.753198 2.062871 2.062299 21 22 23 21 C 0.000000 22 H 1.104583 0.000000 23 H 1.093451 1.807328 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 0.830678 0.728767 1.456435 2 6 0 1.126458 1.369687 0.267709 3 6 0 -0.759402 0.694064 -0.889135 4 6 0 -0.753971 -0.689519 -0.886377 5 6 0 1.081552 -1.362810 0.304513 6 6 0 0.801951 -0.682238 1.475730 7 1 0 0.402767 1.288312 2.284450 8 1 0 1.004463 2.450023 0.205867 9 1 0 0.925883 -2.439912 0.269370 10 1 0 0.346113 -1.201393 2.314966 11 1 0 -0.449238 -1.342039 -1.693336 12 1 0 -0.455537 1.351292 -1.692098 13 6 0 2.078617 0.752650 -0.735545 14 1 0 1.843850 1.110538 -1.747330 15 1 0 3.090297 1.125732 -0.524624 16 6 0 2.085966 -0.803554 -0.682111 17 1 0 3.084024 -1.148722 -0.378802 18 1 0 1.919425 -1.231025 -1.679733 19 8 0 -1.799001 -1.144072 -0.082899 20 8 0 -1.795442 1.143220 -0.075384 21 6 0 -2.590980 -0.000018 0.203003 22 1 0 -3.490689 0.004470 -0.437784 23 1 0 -2.871028 -0.002639 1.259980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546672 0.9983876 0.9267475 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 649.1073247784 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.009879 0.001916 -0.003547 Ang= -1.22 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490560857 A.U. after 12 cycles NFock= 12 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 0.000040386 0.000061215 0.000016695 2 6 -0.000102215 -0.000115224 0.000001162 3 6 0.000045851 -0.000133523 -0.000012816 4 6 -0.000116995 0.000014030 -0.000010929 5 6 0.000077755 0.000058975 0.000063136 6 6 -0.000041280 -0.000019546 -0.000042684 7 1 -0.000016532 -0.000002630 -0.000010252 8 1 -0.000010558 -0.000001475 -0.000007003 9 1 0.000037050 -0.000005437 0.000017763 10 1 -0.000006545 0.000001165 -0.000003686 11 1 0.000028147 -0.000004784 0.000008484 12 1 0.000021098 -0.000033585 -0.000033046 13 6 -0.000020624 0.000149416 -0.000011678 14 1 0.000080997 0.000064550 0.000004102 15 1 -0.000032871 0.000018860 0.000058269 16 6 -0.000007466 -0.000119608 0.000051551 17 1 0.000002108 -0.000088307 -0.000112901 18 1 -0.000096049 0.000004833 0.000018268 19 8 -0.000085664 0.000257473 -0.000042107 20 8 0.000113284 0.000264008 0.000063381 21 6 0.000082958 -0.000308960 -0.000071029 22 1 -0.000043557 -0.000094600 0.000037567 23 1 0.000050723 0.000033153 0.000017751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308960 RMS 0.000081469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253564 RMS 0.000042969 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00068 0.00238 0.00382 0.00551 Eigenvalues --- 0.01341 0.01453 0.01496 0.01614 0.02317 Eigenvalues --- 0.02426 0.02540 0.02837 0.03192 0.03549 Eigenvalues --- 0.03646 0.04084 0.04360 0.04698 0.05183 Eigenvalues --- 0.05200 0.05475 0.07170 0.07228 0.07512 Eigenvalues --- 0.07537 0.07951 0.08549 0.09214 0.09657 Eigenvalues --- 0.10148 0.10239 0.10673 0.11139 0.11810 Eigenvalues --- 0.11870 0.12673 0.14570 0.18623 0.18991 Eigenvalues --- 0.23829 0.25510 0.25780 0.25884 0.28667 Eigenvalues --- 0.29419 0.29892 0.30416 0.31517 0.31914 Eigenvalues --- 0.31964 0.32767 0.33985 0.35267 0.35273 Eigenvalues --- 0.35973 0.36065 0.37551 0.38793 0.39145 Eigenvalues --- 0.41540 0.41604 0.43864 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56298 0.56234 0.17371 -0.17228 -0.15722 D40 R7 D57 D3 D32 1 0.15460 -0.12336 -0.11784 0.11726 -0.11237 RFO step: Lambda0=1.811906186D-08 Lambda=-4.76149040D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02017143 RMS(Int)= 0.00024391 Iteration 2 RMS(Cart)= 0.00030360 RMS(Int)= 0.00006705 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61257 -0.00003 0.00000 0.00021 0.00024 2.61280 R2 2.66722 0.00002 0.00000 -0.00006 -0.00002 2.66720 R3 2.05434 0.00000 0.00000 -0.00007 -0.00007 2.05427 R4 4.37145 -0.00005 0.00000 -0.02030 -0.02030 4.35115 R5 2.05784 0.00000 0.00000 -0.00002 -0.00002 2.05781 R6 2.86208 -0.00004 0.00000 0.00002 0.00001 2.86210 R7 2.61462 -0.00008 0.00000 -0.00053 -0.00059 2.61403 R8 2.04321 0.00001 0.00000 0.00035 0.00035 2.04356 R9 2.63026 0.00002 0.00000 0.00183 0.00181 2.63207 R10 4.32606 0.00000 0.00000 0.01807 0.01806 4.34413 R11 2.04390 0.00001 0.00000 -0.00028 -0.00028 2.04362 R12 2.63499 -0.00011 0.00000 -0.00275 -0.00276 2.63223 R13 2.61378 -0.00002 0.00000 -0.00072 -0.00071 2.61307 R14 2.05765 0.00000 0.00000 0.00014 0.00014 2.05779 R15 2.86282 -0.00006 0.00000 -0.00070 -0.00070 2.86212 R16 2.05418 0.00000 0.00000 0.00008 0.00008 2.05426 R17 2.07604 0.00000 0.00000 -0.00044 -0.00044 2.07560 R18 2.07627 -0.00001 0.00000 0.00000 0.00000 2.07627 R19 2.94257 0.00016 0.00000 0.00171 0.00169 2.94426 R20 2.07634 0.00000 0.00000 -0.00007 -0.00007 2.07627 R21 2.07502 -0.00001 0.00000 0.00044 0.00044 2.07546 R22 2.68436 -0.00025 0.00000 -0.00127 -0.00124 2.68313 R23 2.68406 0.00018 0.00000 0.00137 0.00140 2.68546 R24 2.08736 0.00001 0.00000 -0.00002 -0.00002 2.08734 R25 2.06632 0.00000 0.00000 0.00017 0.00017 2.06649 A1 2.07095 -0.00002 0.00000 -0.00195 -0.00202 2.06893 A2 2.09498 0.00001 0.00000 0.00153 0.00156 2.09654 A3 2.08993 0.00001 0.00000 0.00038 0.00042 2.09035 A4 1.69127 0.00000 0.00000 0.00651 0.00655 1.69782 A5 2.07691 -0.00001 0.00000 -0.00006 -0.00005 2.07686 A6 2.11203 0.00004 0.00000 -0.00459 -0.00476 2.10727 A7 1.74165 0.00001 0.00000 -0.00443 -0.00440 1.73725 A8 1.63310 -0.00001 0.00000 0.00934 0.00930 1.64240 A9 2.02305 -0.00003 0.00000 -0.00003 0.00005 2.02309 A10 1.86279 0.00002 0.00000 0.00482 0.00469 1.86748 A11 1.53553 0.00003 0.00000 0.00937 0.00944 1.54497 A12 1.79281 -0.00009 0.00000 -0.00774 -0.00766 1.78515 A13 2.22463 -0.00002 0.00000 -0.00358 -0.00364 2.22099 A14 1.90123 0.00003 0.00000 0.00057 0.00057 1.90180 A15 2.03445 0.00001 0.00000 -0.00121 -0.00119 2.03326 A16 1.87370 0.00000 0.00000 -0.00435 -0.00449 1.86921 A17 2.21794 0.00000 0.00000 0.00253 0.00249 2.22043 A18 1.90096 0.00000 0.00000 0.00034 0.00034 1.90130 A19 1.55558 0.00001 0.00000 -0.00839 -0.00834 1.54724 A20 1.77755 -0.00005 0.00000 0.00592 0.00600 1.78355 A21 2.03131 0.00001 0.00000 0.00155 0.00156 2.03287 A22 1.70490 -0.00001 0.00000 -0.00526 -0.00521 1.69969 A23 1.73099 0.00001 0.00000 0.00431 0.00433 1.73533 A24 1.65513 -0.00001 0.00000 -0.01009 -0.01013 1.64500 A25 2.07734 -0.00001 0.00000 -0.00062 -0.00061 2.07674 A26 2.09885 0.00004 0.00000 0.00709 0.00694 2.10579 A27 2.02522 -0.00002 0.00000 -0.00167 -0.00160 2.02361 A28 2.06713 0.00001 0.00000 0.00156 0.00148 2.06861 A29 2.09040 0.00000 0.00000 -0.00012 -0.00008 2.09033 A30 2.09847 -0.00001 0.00000 -0.00168 -0.00164 2.09683 A31 1.92091 -0.00002 0.00000 0.00112 0.00125 1.92216 A32 1.88954 -0.00001 0.00000 -0.00321 -0.00310 1.88644 A33 1.96860 -0.00002 0.00000 0.00070 0.00031 1.96892 A34 1.83688 -0.00002 0.00000 0.00086 0.00081 1.83768 A35 1.93712 0.00003 0.00000 -0.00019 -0.00010 1.93703 A36 1.90543 0.00003 0.00000 0.00064 0.00076 1.90620 A37 1.96943 -0.00003 0.00000 -0.00019 -0.00058 1.96885 A38 1.88231 0.00000 0.00000 0.00342 0.00353 1.88584 A39 1.92562 -0.00002 0.00000 -0.00313 -0.00301 1.92261 A40 1.90468 0.00004 0.00000 0.00153 0.00165 1.90633 A41 1.93604 0.00003 0.00000 0.00053 0.00063 1.93667 A42 1.84032 -0.00002 0.00000 -0.00212 -0.00218 1.83815 A43 1.84552 0.00007 0.00000 0.00188 0.00183 1.84735 A44 1.84602 -0.00012 0.00000 0.00037 0.00029 1.84631 A45 1.87186 0.00002 0.00000 0.00072 0.00071 1.87256 A46 1.91839 -0.00007 0.00000 -0.00064 -0.00063 1.91776 A47 1.91284 0.00000 0.00000 -0.00012 -0.00012 1.91272 A48 1.91691 0.00011 0.00000 0.00167 0.00167 1.91858 A49 1.91223 -0.00006 0.00000 -0.00101 -0.00101 1.91122 A50 1.93068 0.00000 0.00000 -0.00058 -0.00058 1.93010 D1 1.14558 0.00000 0.00000 0.00585 0.00582 1.15139 D2 2.98241 0.00000 0.00000 0.00458 0.00461 2.98702 D3 -0.57169 0.00000 0.00000 -0.00833 -0.00826 -0.57995 D4 -1.74644 0.00001 0.00000 0.00598 0.00594 -1.74051 D5 0.09039 0.00001 0.00000 0.00471 0.00473 0.09512 D6 2.81948 0.00001 0.00000 -0.00820 -0.00814 2.81133 D7 0.00847 0.00000 0.00000 -0.00760 -0.00761 0.00086 D8 -2.88542 0.00001 0.00000 -0.00628 -0.00630 -2.89172 D9 2.90122 -0.00001 0.00000 -0.00756 -0.00756 2.89367 D10 0.00734 0.00000 0.00000 -0.00625 -0.00625 0.00109 D11 -1.01818 0.00000 0.00000 0.01889 0.01892 -0.99926 D12 3.01920 0.00001 0.00000 0.01841 0.01840 3.03760 D13 0.98075 0.00000 0.00000 0.01803 0.01802 0.99877 D14 -3.13164 0.00001 0.00000 0.01825 0.01826 -3.11338 D15 0.90574 0.00002 0.00000 0.01777 0.01775 0.92349 D16 -1.13271 0.00001 0.00000 0.01739 0.01737 -1.11534 D17 1.10829 0.00004 0.00000 0.01687 0.01683 1.12513 D18 -1.13751 0.00005 0.00000 0.01640 0.01632 -1.12120 D19 3.10722 0.00004 0.00000 0.01601 0.01594 3.12316 D20 2.67905 0.00004 0.00000 0.04129 0.04124 2.72029 D21 -1.60509 0.00000 0.00000 0.04114 0.04115 -1.56394 D22 0.50532 0.00002 0.00000 0.04018 0.04018 0.54550 D23 0.92930 0.00003 0.00000 0.02859 0.02860 0.95790 D24 2.92835 0.00000 0.00000 0.02844 0.02850 2.95686 D25 -1.24442 0.00002 0.00000 0.02748 0.02754 -1.21689 D26 -0.86300 0.00003 0.00000 0.02879 0.02877 -0.83423 D27 1.13605 0.00000 0.00000 0.02864 0.02868 1.16473 D28 -3.03673 0.00002 0.00000 0.02768 0.02771 -3.00902 D29 0.02555 -0.00002 0.00000 -0.02245 -0.02245 0.00310 D30 -1.76316 -0.00003 0.00000 -0.00872 -0.00867 -1.77183 D31 1.93737 -0.00007 0.00000 -0.01755 -0.01753 1.91984 D32 1.78135 0.00003 0.00000 -0.00750 -0.00756 1.77379 D33 -0.00736 0.00002 0.00000 0.00623 0.00622 -0.00113 D34 -2.59002 -0.00003 0.00000 -0.00260 -0.00264 -2.59265 D35 -1.89875 0.00006 0.00000 -0.01612 -0.01615 -1.91490 D36 2.59573 0.00005 0.00000 -0.00239 -0.00237 2.59336 D37 0.01307 0.00001 0.00000 -0.01122 -0.01123 0.00184 D38 -2.17569 0.00003 0.00000 0.01300 0.01309 -2.16260 D39 -0.20490 0.00002 0.00000 0.01503 0.01502 -0.18988 D40 2.46417 0.00004 0.00000 0.00656 0.00654 2.47071 D41 0.97472 0.00001 0.00000 0.01920 0.01918 0.99390 D42 3.08969 0.00000 0.00000 0.01823 0.01823 3.10792 D43 -1.14484 -0.00002 0.00000 0.01500 0.01505 -1.12979 D44 -3.05999 0.00002 0.00000 0.01764 0.01765 -3.04234 D45 -0.94502 0.00000 0.00000 0.01668 0.01670 -0.92833 D46 1.10363 -0.00002 0.00000 0.01345 0.01352 1.11715 D47 -1.02138 0.00003 0.00000 0.01785 0.01786 -1.00352 D48 1.09359 0.00002 0.00000 0.01688 0.01691 1.11049 D49 -3.14094 -0.00001 0.00000 0.01366 0.01373 -3.12721 D50 0.18421 0.00001 0.00000 0.00297 0.00298 0.18719 D51 2.16005 -0.00001 0.00000 0.00095 0.00085 2.16091 D52 -2.46553 -0.00002 0.00000 -0.00521 -0.00520 -2.47073 D53 -1.15940 0.00001 0.00000 0.00620 0.00625 -1.15315 D54 1.73331 0.00000 0.00000 0.00511 0.00516 1.73847 D55 -2.99210 0.00001 0.00000 0.00451 0.00449 -2.98762 D56 -0.09940 0.00000 0.00000 0.00342 0.00341 -0.09599 D57 0.58943 -0.00001 0.00000 -0.00726 -0.00734 0.58210 D58 -2.80104 -0.00001 0.00000 -0.00835 -0.00842 -2.80946 D59 1.18182 0.00002 0.00000 0.02864 0.02857 1.21039 D60 -2.99632 0.00005 0.00000 0.03275 0.03268 -2.96364 D61 -0.99470 0.00002 0.00000 0.03049 0.03047 -0.96423 D62 -0.59508 0.00004 0.00000 0.03954 0.03955 -0.55553 D63 1.50997 0.00006 0.00000 0.04365 0.04366 1.55362 D64 -2.77160 0.00003 0.00000 0.04139 0.04145 -2.73015 D65 2.97388 0.00002 0.00000 0.02794 0.02791 3.00178 D66 -1.20426 0.00005 0.00000 0.03205 0.03202 -1.17225 D67 0.79736 0.00001 0.00000 0.02979 0.02981 0.82717 D68 0.05814 -0.00003 0.00000 -0.05167 -0.05166 0.00649 D69 -2.03407 -0.00004 0.00000 -0.05690 -0.05687 -2.09094 D70 2.22897 -0.00005 0.00000 -0.05553 -0.05557 2.17340 D71 -2.10668 -0.00002 0.00000 -0.05352 -0.05347 -2.16015 D72 2.08429 -0.00003 0.00000 -0.05875 -0.05868 2.02561 D73 0.06414 -0.00004 0.00000 -0.05738 -0.05738 0.00676 D74 2.15947 -0.00004 0.00000 -0.05483 -0.05484 2.10463 D75 0.06726 -0.00004 0.00000 -0.06006 -0.06006 0.00720 D76 -1.95289 -0.00006 0.00000 -0.05869 -0.05875 -2.01165 D77 -0.30945 -0.00001 0.00000 0.00628 0.00626 -0.30318 D78 1.77380 0.00010 0.00000 0.00835 0.00834 1.78214 D79 -2.38400 0.00005 0.00000 0.00713 0.00713 -2.37687 D80 0.31746 -0.00001 0.00000 -0.01332 -0.01330 0.30416 D81 -1.76673 -0.00001 0.00000 -0.01391 -0.01390 -1.78063 D82 2.39241 -0.00003 0.00000 -0.01361 -0.01360 2.37881 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.095824 0.001800 NO RMS Displacement 0.020169 0.001200 NO Predicted change in Energy=-2.521066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786510 0.704842 1.530548 2 6 0 1.110052 1.366294 0.360298 3 6 0 -0.716866 0.694070 -0.869385 4 6 0 -0.715319 -0.689210 -0.872733 5 6 0 1.105392 -1.366008 0.356694 6 6 0 0.783537 -0.706573 1.528711 7 1 0 0.321052 1.244479 2.351444 8 1 0 0.974666 2.445586 0.309255 9 1 0 0.966086 -2.444645 0.302704 10 1 0 0.314908 -1.246351 2.347700 11 1 0 -0.386709 -1.341069 -1.670607 12 1 0 -0.388967 1.350976 -1.663356 13 6 0 2.114979 0.778696 -0.608584 14 1 0 1.939428 1.170838 -1.619427 15 1 0 3.113039 1.141233 -0.326424 16 6 0 2.115914 -0.779337 -0.606930 17 1 0 3.112306 -1.140207 -0.316839 18 1 0 1.947659 -1.173436 -1.618171 19 8 0 -1.779318 -1.144300 -0.097486 20 8 0 -1.780195 1.143658 -0.090170 21 6 0 -2.578526 -0.002244 0.172603 22 1 0 -3.466402 -0.001216 -0.484474 23 1 0 -2.878427 -0.004963 1.224215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382636 0.000000 3 C 2.831949 2.302528 0.000000 4 C 3.158264 3.012880 1.383285 0.000000 5 C 2.401674 2.732308 3.011282 2.298812 0.000000 6 C 1.411419 2.401786 3.156561 2.830867 1.382776 7 H 1.087074 2.145232 3.428406 3.899813 3.377700 8 H 2.134748 1.088947 2.705233 3.752345 3.814130 9 H 3.385132 3.814092 3.749353 2.700061 1.088935 10 H 2.167326 3.377564 3.896079 3.426801 2.145527 11 H 3.976128 3.700633 2.211956 1.081438 2.517328 12 H 3.464139 2.518426 1.081404 2.212227 3.700772 13 C 2.519160 1.514557 2.845088 3.199236 2.559449 14 H 3.386549 2.155314 2.801030 3.326411 3.322086 15 H 3.008574 2.129365 3.893961 4.278469 3.283832 16 C 2.922142 2.559497 3.203819 2.845111 1.514566 17 H 3.496622 3.278732 4.281639 3.893986 2.128928 18 H 3.845858 3.326583 3.338855 2.807419 2.155595 19 O 3.557148 3.855011 2.259256 1.392914 2.928650 20 O 3.067126 2.933601 1.392829 2.259595 3.850288 21 C 3.696952 3.938747 2.244186 2.244145 3.932556 22 H 4.758792 4.850532 2.862084 2.862261 4.844742 23 H 3.745588 4.305190 3.089361 3.089404 4.298354 6 7 8 9 10 6 C 0.000000 7 H 2.167345 0.000000 8 H 3.385219 2.457724 0.000000 9 H 2.134786 4.268845 4.890243 0.000000 10 H 1.087068 2.490841 4.268600 2.458038 0.000000 11 H 3.465213 4.833517 4.484635 2.634747 4.080200 12 H 3.974615 4.078492 2.636069 4.484228 4.830127 13 C 2.923489 3.492405 2.218392 3.541233 4.010073 14 H 3.843375 4.288634 2.505107 4.208765 4.921379 15 H 3.504638 3.869990 2.584195 4.226550 4.547640 16 C 2.518231 4.008658 3.541465 2.218737 3.491643 17 H 3.002875 4.538453 4.221304 2.586823 3.864773 18 H 3.387626 4.924429 4.214143 2.503841 4.289443 19 O 3.066651 4.014359 4.542814 3.064031 3.221045 20 O 3.552020 3.222869 3.073079 4.535672 4.005597 21 C 3.693044 3.835260 4.316911 4.306567 3.827638 22 H 4.755253 4.892750 5.132245 5.122201 4.885682 23 H 3.740983 3.615027 4.657109 4.645590 3.605642 11 12 13 14 15 11 H 0.000000 12 H 2.692056 0.000000 13 C 3.446700 2.776651 0.000000 14 H 3.423917 2.335765 1.098362 0.000000 15 H 4.496319 3.754387 1.098713 1.746452 0.000000 16 C 2.776703 3.453795 1.558034 2.204423 2.182092 17 H 3.757145 4.503111 2.182193 2.900570 2.281460 18 H 2.340966 3.440133 2.204106 2.344289 2.895585 19 O 2.110163 3.257520 4.373178 4.637375 5.404742 20 O 3.257830 2.110311 3.946432 4.021810 4.898934 21 C 3.161319 3.161664 4.821733 4.999940 5.826703 22 H 3.561829 3.562134 5.636975 5.646665 6.679761 23 H 4.046459 4.046486 5.376557 5.716688 6.294116 16 17 18 19 20 16 C 0.000000 17 H 1.098716 0.000000 18 H 1.098286 1.746703 0.000000 19 O 3.945323 4.896541 4.025381 0.000000 20 O 4.375456 5.404070 4.647645 2.287971 0.000000 21 C 4.821754 5.824094 5.006487 1.419850 1.421082 22 H 5.637617 6.678683 5.654328 2.074284 2.075936 23 H 5.375518 6.289078 5.721502 2.062285 2.062292 21 22 23 21 C 0.000000 22 H 1.104571 0.000000 23 H 1.093542 1.807027 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 0.815427 0.709314 1.465469 2 6 0 1.105745 1.366671 0.284250 3 6 0 -0.755926 0.691512 -0.890475 4 6 0 -0.755211 -0.691772 -0.889247 5 6 0 1.099530 -1.365624 0.289904 6 6 0 0.811651 -0.702097 1.468431 7 1 0 0.373905 1.251967 2.297525 8 1 0 0.969531 2.445873 0.233492 9 1 0 0.958163 -2.444347 0.243519 10 1 0 0.366331 -1.238857 2.302275 11 1 0 -0.449884 -1.346485 -1.694004 12 1 0 -0.450500 1.345570 -1.695681 13 6 0 2.082261 0.775227 -0.710985 14 1 0 1.878102 1.164118 -1.717703 15 1 0 3.088169 1.138073 -0.458673 16 6 0 2.082414 -0.782792 -0.704157 17 1 0 3.086496 -1.143322 -0.441453 18 1 0 1.885118 -1.180143 -1.708855 19 8 0 -1.796863 -1.143617 -0.082396 20 8 0 -1.796312 1.144354 -0.082698 21 6 0 -2.587418 -0.000168 0.206606 22 1 0 -3.493709 -0.000766 -0.424832 23 1 0 -2.857145 0.000796 1.266360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534132 0.9993293 0.9277138 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 649.1912282577 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005545 0.000236 -0.001751 Ang= -0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585280 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000004947 -0.000050916 0.000014809 2 6 0.000038839 0.000137922 -0.000060081 3 6 0.000042073 0.000189741 0.000024751 4 6 0.000039978 -0.000031510 0.000012247 5 6 0.000008843 -0.000123224 -0.000003849 6 6 -0.000022087 0.000026572 0.000014567 7 1 0.000003589 -0.000000723 0.000002398 8 1 -0.000031093 -0.000002205 0.000002061 9 1 0.000008516 -0.000003010 0.000002711 10 1 0.000014467 -0.000001994 0.000007386 11 1 -0.000033902 -0.000010550 0.000005969 12 1 -0.000022734 0.000019209 0.000021668 13 6 0.000017902 -0.000159137 -0.000014243 14 1 0.000009129 -0.000050560 -0.000016574 15 1 0.000022399 -0.000064669 0.000043551 16 6 -0.000010113 0.000177320 -0.000043948 17 1 0.000021320 0.000070200 0.000027399 18 1 0.000001705 0.000033775 -0.000024178 19 8 0.000070455 -0.000293820 0.000007462 20 8 -0.000134684 -0.000286252 -0.000134971 21 6 -0.000045484 0.000357353 0.000113236 22 1 0.000031652 0.000110536 -0.000007538 23 1 -0.000025821 -0.000044059 0.000005166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357353 RMS 0.000087941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287981 RMS 0.000045273 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 --- -0.03848 0.00061 0.00156 0.00379 0.00555 Eigenvalues --- 0.01341 0.01449 0.01497 0.01614 0.02318 Eigenvalues --- 0.02423 0.02538 0.02826 0.03177 0.03489 Eigenvalues --- 0.03644 0.04083 0.04360 0.04697 0.05170 Eigenvalues --- 0.05202 0.05465 0.06985 0.07218 0.07505 Eigenvalues --- 0.07515 0.07955 0.08549 0.09194 0.09614 Eigenvalues --- 0.10223 0.10256 0.10669 0.11175 0.11809 Eigenvalues --- 0.11869 0.12685 0.14573 0.18636 0.18955 Eigenvalues --- 0.23937 0.25485 0.25819 0.25892 0.28662 Eigenvalues --- 0.29483 0.29894 0.30414 0.31517 0.31915 Eigenvalues --- 0.31943 0.32777 0.33991 0.35267 0.35273 Eigenvalues --- 0.35973 0.36065 0.37578 0.38793 0.39153 Eigenvalues --- 0.41543 0.41617 0.43866 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56439 0.56030 0.17517 -0.17180 -0.15362 D40 R7 D57 D3 D30 1 0.15039 -0.12293 -0.11916 0.11621 0.11219 RFO step: Lambda0=1.408690159D-08 Lambda=-2.58641141D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260596 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000503 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 2.61280 0.00005 0.00000 0.00023 0.00023 2.61304 R2 2.66720 0.00000 0.00000 0.00009 0.00009 2.66729 R3 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.35115 0.00001 0.00000 -0.00240 -0.00240 4.34875 R5 2.05781 0.00000 0.00000 -0.00004 -0.00004 2.05778 R6 2.86210 0.00005 0.00000 0.00008 0.00008 2.86217 R7 2.61403 0.00011 0.00000 0.00019 0.00019 2.61421 R8 2.04356 -0.00001 0.00000 0.00001 0.00001 2.04357 R9 2.63207 -0.00006 0.00000 0.00003 0.00003 2.63209 R10 4.34413 0.00003 0.00000 0.00387 0.00387 4.34800 R11 2.04362 -0.00001 0.00000 -0.00006 -0.00006 2.04356 R12 2.63223 0.00011 0.00000 0.00000 0.00000 2.63223 R13 2.61307 0.00002 0.00000 -0.00005 -0.00005 2.61301 R14 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05778 R15 2.86212 0.00007 0.00000 0.00009 0.00009 2.86220 R16 2.05426 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.07560 -0.00001 0.00000 -0.00009 -0.00009 2.07552 R18 2.07627 0.00001 0.00000 0.00003 0.00003 2.07629 R19 2.94426 -0.00019 0.00000 -0.00060 -0.00060 2.94366 R20 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R21 2.07546 0.00001 0.00000 0.00007 0.00007 2.07553 R22 2.68313 0.00029 0.00000 0.00148 0.00148 2.68461 R23 2.68546 -0.00020 0.00000 -0.00133 -0.00133 2.68413 R24 2.08734 -0.00002 0.00000 -0.00007 -0.00007 2.08727 R25 2.06649 0.00001 0.00000 0.00003 0.00003 2.06653 A1 2.06893 0.00002 0.00000 0.00002 0.00002 2.06895 A2 2.09654 -0.00001 0.00000 0.00012 0.00012 2.09666 A3 2.09035 -0.00001 0.00000 -0.00015 -0.00015 2.09020 A4 1.69782 -0.00001 0.00000 0.00050 0.00050 1.69832 A5 2.07686 0.00001 0.00000 0.00006 0.00006 2.07692 A6 2.10727 -0.00005 0.00000 -0.00117 -0.00117 2.10610 A7 1.73725 -0.00001 0.00000 -0.00090 -0.00090 1.73635 A8 1.64240 0.00002 0.00000 0.00152 0.00152 1.64393 A9 2.02309 0.00004 0.00000 0.00063 0.00064 2.02373 A10 1.86748 0.00000 0.00000 0.00090 0.00090 1.86838 A11 1.54497 -0.00001 0.00000 0.00137 0.00137 1.54634 A12 1.78515 0.00005 0.00000 -0.00070 -0.00070 1.78446 A13 2.22099 0.00002 0.00000 -0.00013 -0.00013 2.22085 A14 1.90180 -0.00003 0.00000 -0.00038 -0.00038 1.90142 A15 2.03326 0.00000 0.00000 -0.00042 -0.00042 2.03284 A16 1.86921 -0.00001 0.00000 -0.00080 -0.00080 1.86840 A17 2.22043 -0.00001 0.00000 0.00050 0.00050 2.22093 A18 1.90130 0.00001 0.00000 0.00031 0.00031 1.90160 A19 1.54724 0.00000 0.00000 -0.00115 -0.00115 1.54609 A20 1.78355 0.00003 0.00000 0.00093 0.00093 1.78448 A21 2.03287 -0.00001 0.00000 -0.00018 -0.00018 2.03269 A22 1.69969 -0.00001 0.00000 -0.00121 -0.00121 1.69849 A23 1.73533 0.00001 0.00000 0.00085 0.00085 1.73617 A24 1.64500 0.00001 0.00000 -0.00106 -0.00106 1.64394 A25 2.07674 0.00001 0.00000 0.00027 0.00027 2.07700 A26 2.10579 -0.00004 0.00000 0.00032 0.00032 2.10611 A27 2.02361 0.00003 0.00000 0.00001 0.00001 2.02363 A28 2.06861 0.00000 0.00000 0.00033 0.00033 2.06894 A29 2.09033 0.00000 0.00000 -0.00008 -0.00008 2.09024 A30 2.09683 0.00000 0.00000 -0.00014 -0.00014 2.09669 A31 1.92216 0.00002 0.00000 0.00061 0.00061 1.92277 A32 1.88644 0.00001 0.00000 -0.00050 -0.00050 1.88594 A33 1.96892 0.00003 0.00000 0.00024 0.00023 1.96915 A34 1.83768 0.00003 0.00000 0.00057 0.00057 1.83825 A35 1.93703 -0.00005 0.00000 -0.00033 -0.00033 1.93670 A36 1.90620 -0.00004 0.00000 -0.00058 -0.00058 1.90562 A37 1.96885 0.00004 0.00000 0.00036 0.00036 1.96921 A38 1.88584 0.00000 0.00000 0.00014 0.00015 1.88598 A39 1.92261 0.00002 0.00000 0.00007 0.00007 1.92269 A40 1.90633 -0.00005 0.00000 -0.00066 -0.00066 1.90567 A41 1.93667 -0.00004 0.00000 -0.00002 -0.00002 1.93665 A42 1.83815 0.00003 0.00000 0.00007 0.00007 1.83822 A43 1.84735 -0.00009 0.00000 -0.00047 -0.00047 1.84688 A44 1.84631 0.00013 0.00000 0.00084 0.00083 1.84715 A45 1.87256 -0.00001 0.00000 -0.00007 -0.00007 1.87249 A46 1.91776 0.00008 0.00000 0.00028 0.00028 1.91805 A47 1.91272 -0.00002 0.00000 -0.00060 -0.00060 1.91212 A48 1.91858 -0.00012 0.00000 -0.00075 -0.00075 1.91784 A49 1.91122 0.00007 0.00000 0.00111 0.00111 1.91234 A50 1.93010 0.00000 0.00000 0.00002 0.00002 1.93012 D1 1.15139 0.00002 0.00000 0.00084 0.00084 1.15223 D2 2.98702 0.00000 0.00000 0.00010 0.00010 2.98712 D3 -0.57995 0.00001 0.00000 -0.00101 -0.00101 -0.58096 D4 -1.74051 0.00001 0.00000 0.00090 0.00090 -1.73961 D5 0.09512 -0.00001 0.00000 0.00016 0.00016 0.09528 D6 2.81133 0.00000 0.00000 -0.00095 -0.00095 2.81038 D7 0.00086 0.00000 0.00000 -0.00078 -0.00078 0.00008 D8 -2.89172 -0.00002 0.00000 -0.00123 -0.00123 -2.89295 D9 2.89367 0.00001 0.00000 -0.00080 -0.00079 2.89287 D10 0.00109 -0.00001 0.00000 -0.00125 -0.00125 -0.00016 D11 -0.99926 0.00001 0.00000 0.00264 0.00265 -0.99661 D12 3.03760 0.00000 0.00000 0.00209 0.00209 3.03969 D13 0.99877 0.00000 0.00000 0.00226 0.00226 1.00103 D14 -3.11338 0.00001 0.00000 0.00267 0.00267 -3.11070 D15 0.92349 0.00000 0.00000 0.00211 0.00211 0.92560 D16 -1.11534 -0.00001 0.00000 0.00228 0.00228 -1.11306 D17 1.12513 -0.00004 0.00000 0.00183 0.00183 1.12695 D18 -1.12120 -0.00005 0.00000 0.00127 0.00127 -1.11993 D19 3.12316 -0.00005 0.00000 0.00144 0.00144 3.12459 D20 2.72029 -0.00002 0.00000 0.00517 0.00517 2.72546 D21 -1.56394 0.00003 0.00000 0.00589 0.00589 -1.55805 D22 0.54550 0.00000 0.00000 0.00496 0.00496 0.55047 D23 0.95790 -0.00001 0.00000 0.00386 0.00386 0.96176 D24 2.95686 0.00004 0.00000 0.00458 0.00458 2.96144 D25 -1.21689 0.00001 0.00000 0.00366 0.00366 -1.21323 D26 -0.83423 -0.00002 0.00000 0.00397 0.00397 -0.83026 D27 1.16473 0.00003 0.00000 0.00469 0.00469 1.16942 D28 -3.00902 0.00000 0.00000 0.00377 0.00377 -3.00525 D29 0.00310 0.00000 0.00000 -0.00298 -0.00298 0.00012 D30 -1.77183 0.00001 0.00000 -0.00099 -0.00099 -1.77282 D31 1.91984 0.00003 0.00000 -0.00215 -0.00215 1.91769 D32 1.77379 -0.00002 0.00000 -0.00045 -0.00045 1.77334 D33 -0.00113 0.00000 0.00000 0.00154 0.00154 0.00040 D34 -2.59265 0.00002 0.00000 0.00038 0.00038 -2.59227 D35 -1.91490 -0.00005 0.00000 -0.00243 -0.00243 -1.91733 D36 2.59336 -0.00004 0.00000 -0.00044 -0.00044 2.59292 D37 0.00184 -0.00001 0.00000 -0.00160 -0.00160 0.00024 D38 -2.16260 0.00000 0.00000 0.00094 0.00095 -2.16165 D39 -0.18988 0.00000 0.00000 0.00148 0.00148 -0.18839 D40 2.47071 -0.00002 0.00000 -0.00016 -0.00016 2.47055 D41 0.99390 0.00001 0.00000 0.00255 0.00255 0.99645 D42 3.10792 0.00002 0.00000 0.00271 0.00271 3.11063 D43 -1.12979 0.00006 0.00000 0.00263 0.00263 -1.12716 D44 -3.04234 0.00000 0.00000 0.00247 0.00247 -3.03987 D45 -0.92833 0.00000 0.00000 0.00264 0.00264 -0.92569 D46 1.11715 0.00004 0.00000 0.00256 0.00256 1.11971 D47 -1.00352 -0.00001 0.00000 0.00210 0.00210 -1.00142 D48 1.11049 0.00000 0.00000 0.00227 0.00227 1.11276 D49 -3.12721 0.00004 0.00000 0.00219 0.00219 -3.12503 D50 0.18719 -0.00003 0.00000 0.00077 0.00077 0.18796 D51 2.16091 -0.00002 0.00000 0.00042 0.00042 2.16133 D52 -2.47073 -0.00001 0.00000 -0.00046 -0.00046 -2.47119 D53 -1.15315 -0.00001 0.00000 0.00061 0.00061 -1.15253 D54 1.73847 0.00000 0.00000 0.00108 0.00108 1.73955 D55 -2.98762 -0.00001 0.00000 0.00028 0.00028 -2.98734 D56 -0.09599 0.00000 0.00000 0.00074 0.00074 -0.09525 D57 0.58210 -0.00001 0.00000 -0.00132 -0.00132 0.58078 D58 -2.80946 0.00000 0.00000 -0.00086 -0.00086 -2.81032 D59 1.21039 -0.00001 0.00000 0.00321 0.00321 1.21359 D60 -2.96364 -0.00005 0.00000 0.00271 0.00270 -2.96094 D61 -0.96423 0.00000 0.00000 0.00291 0.00291 -0.96132 D62 -0.55553 0.00001 0.00000 0.00523 0.00523 -0.55031 D63 1.55362 -0.00003 0.00000 0.00472 0.00472 1.55835 D64 -2.73015 0.00001 0.00000 0.00493 0.00493 -2.72522 D65 3.00178 0.00001 0.00000 0.00362 0.00362 3.00540 D66 -1.17225 -0.00003 0.00000 0.00312 0.00311 -1.16913 D67 0.82717 0.00002 0.00000 0.00332 0.00332 0.83049 D68 0.00649 -0.00001 0.00000 -0.00656 -0.00656 -0.00008 D69 -2.09094 0.00000 0.00000 -0.00652 -0.00652 -2.09746 D70 2.17340 0.00002 0.00000 -0.00621 -0.00621 2.16719 D71 -2.16015 -0.00003 0.00000 -0.00728 -0.00728 -2.16743 D72 2.02561 -0.00002 0.00000 -0.00725 -0.00724 2.01836 D73 0.00676 0.00000 0.00000 -0.00693 -0.00693 -0.00017 D74 2.10463 -0.00001 0.00000 -0.00744 -0.00744 2.09718 D75 0.00720 0.00000 0.00000 -0.00740 -0.00740 -0.00021 D76 -2.01165 0.00002 0.00000 -0.00709 -0.00709 -2.01874 D77 -0.30318 0.00004 0.00000 0.00020 0.00020 -0.30299 D78 1.78214 -0.00007 0.00000 -0.00058 -0.00058 1.78155 D79 -2.37687 -0.00003 0.00000 -0.00076 -0.00076 -2.37763 D80 0.30416 -0.00002 0.00000 -0.00099 -0.00099 0.30317 D81 -1.78063 -0.00003 0.00000 -0.00087 -0.00087 -1.78150 D82 2.37881 0.00000 0.00000 -0.00113 -0.00113 2.37768 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.013022 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-1.286089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785175 0.704330 1.529957 2 6 0 1.108170 1.366097 0.359588 3 6 0 -0.716408 0.692651 -0.870525 4 6 0 -0.716488 -0.690731 -0.871879 5 6 0 1.107537 -1.366731 0.356908 6 6 0 0.784799 -0.707136 1.528559 7 1 0 0.318218 1.243222 2.350494 8 1 0 0.970937 2.445116 0.308127 9 1 0 0.969962 -2.445600 0.303264 10 1 0 0.317695 -1.247447 2.348079 11 1 0 -0.388515 -1.344535 -1.668381 12 1 0 -0.388661 1.347917 -1.665923 13 6 0 2.115927 0.779290 -0.606894 14 1 0 1.944992 1.173316 -1.617746 15 1 0 3.113259 1.139781 -0.319533 16 6 0 2.115515 -0.778427 -0.608457 17 1 0 3.112695 -1.140073 -0.322032 18 1 0 1.944195 -1.170289 -1.620090 19 8 0 -1.780267 -1.143857 -0.095180 20 8 0 -1.779959 1.144115 -0.092672 21 6 0 -2.578771 0.000103 0.173048 22 1 0 -3.466729 0.001118 -0.483860 23 1 0 -2.878479 -0.001110 1.224736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382760 0.000000 3 C 2.831467 2.301259 0.000000 4 C 3.157532 3.012712 1.383383 0.000000 5 C 2.401927 2.732829 3.012378 2.300861 0.000000 6 C 1.411467 2.401949 3.157314 2.831296 1.382748 7 H 1.087076 2.145420 3.427615 3.898010 3.377760 8 H 2.134880 1.088928 2.703237 3.751447 3.814606 9 H 3.385407 3.814618 3.751032 2.702709 1.088928 10 H 2.167324 3.377804 3.897789 3.427477 2.145423 11 H 3.975521 3.701385 2.212288 1.081407 2.518027 12 H 3.464931 2.518636 1.081411 2.212253 3.701319 13 C 2.518462 1.514597 2.845897 3.202148 2.559525 14 H 3.387205 2.155756 2.805785 3.333836 3.324519 15 H 3.005030 2.129039 3.894852 4.280517 3.280716 16 C 2.922531 2.559460 3.201959 2.845580 1.514612 17 H 3.499862 3.280795 4.280392 3.894468 2.129082 18 H 3.844518 3.324352 3.333347 2.805179 2.155715 19 O 3.555048 3.853538 2.259584 1.392915 2.931462 20 O 3.066962 2.931741 1.392844 2.259380 3.852805 21 C 3.695034 3.936277 2.244340 2.244376 3.935849 22 H 4.756959 4.848121 2.862166 2.862349 4.847867 23 H 3.743417 4.302453 3.089656 3.089592 4.301903 6 7 8 9 10 6 C 0.000000 7 H 2.167296 0.000000 8 H 3.385380 2.458019 0.000000 9 H 2.134921 4.268879 4.890719 0.000000 10 H 1.087076 2.490670 4.268858 2.458107 0.000000 11 H 3.464589 4.831906 4.485103 2.635373 4.079229 12 H 3.975546 4.079491 2.636138 4.484899 4.831880 13 C 2.922589 3.491866 2.218838 3.541404 4.009135 14 H 3.844657 4.289313 2.505044 4.211593 4.923003 15 H 3.499754 3.866782 2.586001 4.223335 4.542047 16 C 2.518477 4.009081 3.541386 2.218782 3.491882 17 H 3.005199 4.542201 4.223483 2.585866 3.866916 18 H 3.387138 4.922842 4.211461 2.504963 4.289268 19 O 3.067054 4.010375 4.540100 3.068721 3.222063 20 O 3.554365 3.221992 3.069311 4.539261 4.009612 21 C 3.694754 3.831340 4.312397 4.311835 3.831013 22 H 4.756779 4.888989 5.127695 5.127399 4.888830 23 H 3.743046 3.610341 4.652118 4.651359 3.609818 11 12 13 14 15 11 H 0.000000 12 H 2.692453 0.000000 13 C 3.451032 2.778099 0.000000 14 H 3.433277 2.340670 1.098316 0.000000 15 H 4.500405 3.757596 1.098727 1.746806 0.000000 16 C 2.777425 3.451155 1.557718 2.203870 2.181396 17 H 3.756718 4.500625 2.181433 2.897270 2.279856 18 H 2.339707 3.433027 2.203841 2.343606 2.897340 19 O 2.110026 3.257720 4.375006 4.643819 5.404807 20 O 3.257661 2.110063 3.946574 4.025166 4.898476 21 C 3.161667 3.161488 4.822409 5.004778 5.825866 22 H 3.562201 3.561692 5.637973 5.652121 6.679806 23 H 4.046584 4.046601 5.376614 5.720564 6.291846 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.098321 1.746785 0.000000 19 O 3.946406 4.898220 4.024633 0.000000 20 O 4.374577 5.404460 4.643145 2.287974 0.000000 21 C 4.822156 5.825624 5.004237 1.420634 1.420378 22 H 5.637790 6.679620 5.651665 2.075137 2.074769 23 H 5.376318 6.291573 5.719982 2.062551 2.062487 21 22 23 21 C 0.000000 22 H 1.104535 0.000000 23 H 1.093560 1.807026 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 0.813689 0.706236 1.466479 2 6 0 1.103159 1.366482 0.286518 3 6 0 -0.755756 0.691488 -0.890177 4 6 0 -0.755856 -0.691894 -0.889740 5 6 0 1.102487 -1.366347 0.287390 6 6 0 0.813293 -0.705231 1.466917 7 1 0 0.370320 1.246199 2.299304 8 1 0 0.964499 2.445437 0.237597 9 1 0 0.963452 -2.445282 0.239088 10 1 0 0.369763 -1.244471 2.300125 11 1 0 -0.450728 -1.346735 -1.694427 12 1 0 -0.450839 1.345718 -1.695447 13 6 0 2.082945 0.778402 -0.707557 14 1 0 1.883240 1.171125 -1.713631 15 1 0 3.088064 1.139241 -0.449228 16 6 0 2.082511 -0.779315 -0.707094 17 1 0 3.087459 -1.140615 -0.448762 18 1 0 1.882409 -1.172481 -1.712921 19 8 0 -1.797041 -1.143991 -0.082428 20 8 0 -1.796692 1.143983 -0.082888 21 6 0 -2.587585 0.000334 0.206989 22 1 0 -3.493919 0.000520 -0.424324 23 1 0 -2.857171 0.000488 1.266799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535072 0.9991500 0.9274980 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 649.1599897832 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000890 0.000012 -0.000262 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586453 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 -0.000014268 -0.000010772 -0.000012348 2 6 -0.000000939 0.000001247 0.000014521 3 6 0.000004013 -0.000027464 -0.000000647 4 6 -0.000010387 -0.000033746 0.000008510 5 6 0.000011517 -0.000003883 -0.000004769 6 6 0.000011768 0.000012646 0.000007164 7 1 0.000005131 0.000000919 0.000001555 8 1 0.000000592 -0.000000518 -0.000004081 9 1 -0.000003669 0.000000595 0.000004880 10 1 0.000001318 0.000001277 -0.000000275 11 1 -0.000002580 0.000002190 -0.000000524 12 1 0.000008211 0.000008602 0.000014033 13 6 0.000010440 -0.000028459 0.000001291 14 1 -0.000003102 -0.000003262 -0.000002622 15 1 0.000001380 -0.000003312 -0.000004276 16 6 0.000008641 0.000020729 -0.000012822 17 1 0.000001799 0.000007067 0.000000647 18 1 0.000001361 0.000002463 -0.000003250 19 8 -0.000036331 0.000067885 -0.000018804 20 8 -0.000005584 0.000080641 0.000007761 21 6 0.000007594 -0.000074723 0.000000992 22 1 -0.000004052 -0.000027632 0.000003585 23 1 0.000007150 0.000007508 -0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080641 RMS 0.000018986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055318 RMS 0.000009686 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 --- -0.03839 0.00037 0.00227 0.00385 0.00544 Eigenvalues --- 0.01341 0.01448 0.01497 0.01616 0.02318 Eigenvalues --- 0.02415 0.02535 0.02804 0.03167 0.03483 Eigenvalues --- 0.03642 0.04083 0.04359 0.04700 0.05142 Eigenvalues --- 0.05202 0.05459 0.06699 0.07218 0.07479 Eigenvalues --- 0.07512 0.07957 0.08549 0.09147 0.09595 Eigenvalues --- 0.10265 0.10293 0.10669 0.11203 0.11810 Eigenvalues --- 0.11869 0.12689 0.14573 0.18640 0.18929 Eigenvalues --- 0.23992 0.25475 0.25832 0.25892 0.28660 Eigenvalues --- 0.29504 0.29895 0.30414 0.31517 0.31915 Eigenvalues --- 0.31918 0.32789 0.33996 0.35267 0.35273 Eigenvalues --- 0.35973 0.36065 0.37634 0.38794 0.39168 Eigenvalues --- 0.41544 0.41614 0.43866 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56410 0.55991 0.17526 -0.17284 -0.15196 D40 R7 D57 D3 D62 1 0.14972 -0.12274 -0.11935 0.11589 0.11299 RFO step: Lambda0=2.084355799D-09 Lambda=-1.72415125D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062947 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00001 0.00000 0.00003 0.00003 2.61307 R2 2.66729 -0.00001 0.00000 -0.00006 -0.00006 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34875 0.00000 0.00000 -0.00069 -0.00069 4.34806 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86217 0.00001 0.00000 0.00008 0.00008 2.86225 R7 2.61421 0.00001 0.00000 0.00004 0.00004 2.61425 R8 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R9 2.63209 0.00003 0.00000 0.00011 0.00011 2.63220 R10 4.34800 0.00002 0.00000 0.00064 0.00064 4.34864 R11 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R12 2.63223 -0.00002 0.00000 -0.00018 -0.00018 2.63205 R13 2.61301 0.00000 0.00000 0.00005 0.00005 2.61306 R14 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R15 2.86220 0.00001 0.00000 0.00003 0.00003 2.86223 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07551 R18 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94366 -0.00003 0.00000 -0.00010 -0.00010 2.94356 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R22 2.68461 -0.00006 0.00000 -0.00028 -0.00028 2.68433 R23 2.68413 0.00005 0.00000 0.00034 0.00034 2.68446 R24 2.08727 0.00000 0.00000 -0.00001 -0.00001 2.08726 R25 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 A1 2.06895 0.00000 0.00000 -0.00005 -0.00005 2.06890 A2 2.09666 0.00000 0.00000 0.00005 0.00005 2.09671 A3 2.09020 0.00000 0.00000 0.00006 0.00006 2.09025 A4 1.69832 0.00000 0.00000 0.00031 0.00031 1.69863 A5 2.07692 0.00000 0.00000 0.00004 0.00004 2.07697 A6 2.10610 0.00000 0.00000 -0.00015 -0.00015 2.10594 A7 1.73635 0.00000 0.00000 -0.00017 -0.00017 1.73617 A8 1.64393 0.00000 0.00000 0.00017 0.00017 1.64410 A9 2.02373 0.00000 0.00000 -0.00003 -0.00003 2.02370 A10 1.86838 0.00000 0.00000 0.00005 0.00005 1.86843 A11 1.54634 -0.00001 0.00000 -0.00013 -0.00013 1.54621 A12 1.78446 0.00001 0.00000 0.00023 0.00023 1.78468 A13 2.22085 0.00000 0.00000 -0.00001 -0.00001 2.22084 A14 1.90142 0.00000 0.00000 0.00017 0.00017 1.90159 A15 2.03284 -0.00001 0.00000 -0.00024 -0.00024 2.03260 A16 1.86840 -0.00001 0.00000 -0.00008 -0.00008 1.86833 A17 2.22093 0.00000 0.00000 0.00001 0.00001 2.22093 A18 1.90160 -0.00001 0.00000 -0.00008 -0.00008 1.90152 A19 1.54609 0.00000 0.00000 -0.00021 -0.00021 1.54588 A20 1.78448 0.00002 0.00000 0.00050 0.00050 1.78498 A21 2.03269 0.00000 0.00000 -0.00001 -0.00001 2.03268 A22 1.69849 0.00000 0.00000 -0.00011 -0.00011 1.69838 A23 1.73617 0.00000 0.00000 0.00017 0.00017 1.73634 A24 1.64394 0.00000 0.00000 -0.00018 -0.00018 1.64376 A25 2.07700 0.00000 0.00000 -0.00007 -0.00007 2.07693 A26 2.10611 0.00000 0.00000 0.00008 0.00008 2.10620 A27 2.02363 0.00000 0.00000 0.00004 0.00004 2.02367 A28 2.06894 0.00000 0.00000 0.00002 0.00002 2.06896 A29 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A30 2.09669 0.00000 0.00000 -0.00004 -0.00004 2.09665 A31 1.92277 0.00000 0.00000 0.00001 0.00001 1.92277 A32 1.88594 0.00000 0.00000 -0.00003 -0.00003 1.88591 A33 1.96915 0.00001 0.00000 0.00004 0.00004 1.96919 A34 1.83825 0.00000 0.00000 0.00003 0.00003 1.83828 A35 1.93670 0.00000 0.00000 -0.00005 -0.00005 1.93665 A36 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A37 1.96921 0.00000 0.00000 -0.00005 -0.00005 1.96916 A38 1.88598 0.00000 0.00000 0.00006 0.00006 1.88604 A39 1.92269 0.00000 0.00000 0.00001 0.00001 1.92270 A40 1.90567 0.00000 0.00000 -0.00005 -0.00005 1.90562 A41 1.93665 0.00000 0.00000 0.00004 0.00004 1.93669 A42 1.83822 0.00000 0.00000 0.00000 0.00000 1.83821 A43 1.84688 0.00003 0.00000 0.00038 0.00038 1.84726 A44 1.84715 -0.00003 0.00000 0.00002 0.00002 1.84716 A45 1.87249 0.00001 0.00000 0.00013 0.00013 1.87262 A46 1.91805 -0.00003 0.00000 -0.00016 -0.00016 1.91789 A47 1.91212 0.00000 0.00000 0.00012 0.00012 1.91224 A48 1.91784 0.00003 0.00000 0.00015 0.00015 1.91799 A49 1.91234 -0.00001 0.00000 -0.00016 -0.00016 1.91218 A50 1.93012 0.00000 0.00000 -0.00007 -0.00007 1.93004 D1 1.15223 0.00001 0.00000 0.00024 0.00024 1.15248 D2 2.98712 0.00000 0.00000 0.00024 0.00024 2.98736 D3 -0.58096 0.00000 0.00000 -0.00012 -0.00012 -0.58108 D4 -1.73961 0.00000 0.00000 -0.00001 -0.00001 -1.73962 D5 0.09528 0.00000 0.00000 -0.00002 -0.00002 0.09526 D6 2.81038 0.00000 0.00000 -0.00038 -0.00038 2.81001 D7 0.00008 0.00000 0.00000 -0.00032 -0.00032 -0.00024 D8 -2.89295 0.00000 0.00000 -0.00020 -0.00020 -2.89315 D9 2.89287 0.00000 0.00000 -0.00006 -0.00006 2.89281 D10 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D11 -0.99661 0.00000 0.00000 0.00065 0.00065 -0.99596 D12 3.03969 0.00000 0.00000 0.00070 0.00070 3.04039 D13 1.00103 0.00001 0.00000 0.00096 0.00096 1.00199 D14 -3.11070 0.00000 0.00000 0.00056 0.00056 -3.11014 D15 0.92560 0.00000 0.00000 0.00061 0.00061 0.92621 D16 -1.11306 0.00000 0.00000 0.00087 0.00087 -1.11219 D17 1.12695 0.00000 0.00000 0.00058 0.00058 1.12753 D18 -1.11993 0.00000 0.00000 0.00063 0.00063 -1.11930 D19 3.12459 0.00001 0.00000 0.00089 0.00089 3.12548 D20 2.72546 0.00000 0.00000 0.00084 0.00084 2.72629 D21 -1.55805 0.00000 0.00000 0.00085 0.00085 -1.55720 D22 0.55047 0.00000 0.00000 0.00087 0.00087 0.55133 D23 0.96176 0.00000 0.00000 0.00039 0.00039 0.96215 D24 2.96144 0.00000 0.00000 0.00041 0.00041 2.96184 D25 -1.21323 0.00000 0.00000 0.00042 0.00042 -1.21281 D26 -0.83026 0.00000 0.00000 0.00050 0.00050 -0.82975 D27 1.16942 0.00000 0.00000 0.00052 0.00052 1.16994 D28 -3.00525 0.00000 0.00000 0.00053 0.00053 -3.00471 D29 0.00012 0.00000 0.00000 -0.00075 -0.00075 -0.00063 D30 -1.77282 0.00001 0.00000 -0.00041 -0.00041 -1.77322 D31 1.91769 0.00001 0.00000 -0.00025 -0.00025 1.91744 D32 1.77334 -0.00001 0.00000 -0.00088 -0.00088 1.77246 D33 0.00040 0.00000 0.00000 -0.00054 -0.00054 -0.00014 D34 -2.59227 0.00000 0.00000 -0.00038 -0.00038 -2.59266 D35 -1.91733 -0.00001 0.00000 -0.00111 -0.00111 -1.91844 D36 2.59292 0.00000 0.00000 -0.00077 -0.00077 2.59215 D37 0.00024 0.00000 0.00000 -0.00061 -0.00061 -0.00036 D38 -2.16165 0.00000 0.00000 0.00132 0.00132 -2.16033 D39 -0.18839 0.00001 0.00000 0.00155 0.00155 -0.18685 D40 2.47055 0.00001 0.00000 0.00141 0.00141 2.47197 D41 0.99645 0.00000 0.00000 0.00060 0.00060 0.99705 D42 3.11063 0.00000 0.00000 0.00054 0.00054 3.11117 D43 -1.12716 0.00000 0.00000 0.00056 0.00056 -1.12660 D44 -3.03987 0.00000 0.00000 0.00051 0.00051 -3.03936 D45 -0.92569 0.00000 0.00000 0.00045 0.00045 -0.92524 D46 1.11971 0.00000 0.00000 0.00048 0.00048 1.12019 D47 -1.00142 0.00000 0.00000 0.00050 0.00050 -1.00092 D48 1.11276 0.00000 0.00000 0.00044 0.00044 1.11320 D49 -3.12503 0.00000 0.00000 0.00046 0.00046 -3.12456 D50 0.18796 0.00000 0.00000 -0.00052 -0.00052 0.18744 D51 2.16133 0.00000 0.00000 -0.00041 -0.00041 2.16092 D52 -2.47119 0.00001 0.00000 -0.00039 -0.00039 -2.47158 D53 -1.15253 0.00000 0.00000 0.00034 0.00034 -1.15220 D54 1.73955 0.00000 0.00000 0.00022 0.00022 1.73977 D55 -2.98734 0.00000 0.00000 0.00022 0.00022 -2.98712 D56 -0.09525 0.00000 0.00000 0.00010 0.00010 -0.09515 D57 0.58078 0.00000 0.00000 0.00007 0.00007 0.58085 D58 -2.81032 0.00000 0.00000 -0.00004 -0.00004 -2.81037 D59 1.21359 0.00000 0.00000 0.00046 0.00046 1.21405 D60 -2.96094 0.00000 0.00000 0.00040 0.00040 -2.96053 D61 -0.96132 0.00000 0.00000 0.00044 0.00044 -0.96088 D62 -0.55031 0.00000 0.00000 0.00068 0.00068 -0.54963 D63 1.55835 0.00000 0.00000 0.00063 0.00063 1.55897 D64 -2.72522 0.00000 0.00000 0.00066 0.00066 -2.72456 D65 3.00540 0.00000 0.00000 0.00057 0.00057 3.00597 D66 -1.16913 0.00000 0.00000 0.00051 0.00051 -1.16862 D67 0.83049 0.00000 0.00000 0.00055 0.00055 0.83103 D68 -0.00008 0.00000 0.00000 -0.00105 -0.00105 -0.00113 D69 -2.09746 0.00000 0.00000 -0.00106 -0.00106 -2.09852 D70 2.16719 0.00000 0.00000 -0.00105 -0.00105 2.16614 D71 -2.16743 0.00000 0.00000 -0.00106 -0.00106 -2.16849 D72 2.01836 0.00000 0.00000 -0.00106 -0.00106 2.01730 D73 -0.00017 0.00000 0.00000 -0.00105 -0.00105 -0.00122 D74 2.09718 0.00000 0.00000 -0.00106 -0.00106 2.09612 D75 -0.00021 0.00000 0.00000 -0.00107 -0.00107 -0.00127 D76 -2.01874 0.00000 0.00000 -0.00106 -0.00106 -2.01980 D77 -0.30299 0.00000 0.00000 0.00147 0.00147 -0.30152 D78 1.78155 0.00002 0.00000 0.00164 0.00164 1.78319 D79 -2.37763 0.00000 0.00000 0.00152 0.00152 -2.37611 D80 0.30317 -0.00001 0.00000 -0.00189 -0.00189 0.30128 D81 -1.78150 0.00001 0.00000 -0.00186 -0.00186 -1.78336 D82 2.37768 0.00000 0.00000 -0.00176 -0.00176 2.37591 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002949 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-8.515548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784715 0.704088 1.529940 2 6 0 1.107600 1.365911 0.359555 3 6 0 -0.716207 0.692435 -0.871002 4 6 0 -0.716601 -0.690969 -0.871863 5 6 0 1.107896 -1.366871 0.356916 6 6 0 0.785017 -0.707345 1.528598 7 1 0 0.317585 1.242842 2.350472 8 1 0 0.970103 2.444891 0.308008 9 1 0 0.970604 -2.445782 0.303364 10 1 0 0.318193 -1.247839 2.348158 11 1 0 -0.388711 -1.345134 -1.668094 12 1 0 -0.387809 1.347328 -1.666432 13 6 0 2.115963 0.779372 -0.606520 14 1 0 1.945676 1.173735 -1.617349 15 1 0 3.113113 1.139736 -0.318384 16 6 0 2.115513 -0.778289 -0.608677 17 1 0 3.112820 -1.140021 -0.322810 18 1 0 1.943765 -1.169799 -1.620380 19 8 0 -1.780632 -1.143441 -0.095295 20 8 0 -1.780299 1.144662 -0.094233 21 6 0 -2.578750 0.000557 0.173128 22 1 0 -3.467510 0.000913 -0.482683 23 1 0 -2.877244 0.000139 1.225171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382775 0.000000 3 C 2.831506 2.300894 0.000000 4 C 3.157339 3.012450 1.383404 0.000000 5 C 2.401937 2.732784 3.012619 2.301202 0.000000 6 C 1.411433 2.401898 3.157711 2.831490 1.382774 7 H 1.087078 2.145465 3.427764 3.897769 3.377789 8 H 2.134920 1.088926 2.702741 3.751091 3.814565 9 H 3.385369 3.814568 3.751382 2.703181 1.088929 10 H 2.167289 3.377780 3.898415 3.427745 2.145424 11 H 3.975382 3.701361 2.212306 1.081401 2.518128 12 H 3.464876 2.518177 1.081405 2.212260 3.701073 13 C 2.518403 1.514637 2.845820 3.202456 2.559447 14 H 3.387305 2.155795 2.806119 3.334755 3.324798 15 H 3.004584 2.129046 3.894760 4.280716 3.280244 16 C 2.922696 2.559484 3.201637 2.845657 1.514626 17 H 3.500499 3.281193 4.280170 3.894557 2.129134 18 H 3.844395 3.324025 3.332407 2.804837 2.155740 19 O 3.554681 3.853002 2.259461 1.392821 2.932236 20 O 3.067791 2.931695 1.392901 2.259580 3.853959 21 C 3.694427 3.935496 2.244542 2.244507 3.936368 22 H 4.756735 4.848115 2.863331 2.863156 4.848721 23 H 3.741440 4.300420 3.089223 3.089265 4.301619 6 7 8 9 10 6 C 0.000000 7 H 2.167302 0.000000 8 H 3.385363 2.458120 0.000000 9 H 2.134901 4.268844 4.890675 0.000000 10 H 1.087077 2.490683 4.268893 2.458026 0.000000 11 H 3.464570 4.831702 4.485047 2.635489 4.079149 12 H 3.975602 4.079707 2.635713 4.484758 4.832211 13 C 2.922409 3.491814 2.218853 3.541377 4.008951 14 H 3.844812 4.289412 2.504912 4.211984 4.923207 15 H 3.499011 3.866315 2.586172 4.222896 4.541204 16 C 2.518571 4.009249 3.541351 2.218821 3.491949 17 H 3.005593 4.542886 4.223833 2.585769 3.867252 18 H 3.387126 4.922699 4.211019 2.505188 4.289274 19 O 3.067533 4.009818 4.539309 3.069905 3.222798 20 O 3.555890 3.222939 3.068730 4.540577 4.011609 21 C 3.695044 3.830517 4.311301 4.312708 3.831649 22 H 4.757191 4.888364 5.127439 5.128454 4.889232 23 H 3.742293 3.607984 4.649740 4.651687 3.609622 11 12 13 14 15 11 H 0.000000 12 H 2.692463 0.000000 13 C 3.451645 2.777563 0.000000 14 H 3.434624 2.340448 1.098315 0.000000 15 H 4.501007 3.757230 1.098723 1.746819 0.000000 16 C 2.777555 3.450176 1.557663 2.203784 2.181352 17 H 3.756671 4.499625 2.181349 2.896813 2.279761 18 H 2.339544 3.431368 2.203822 2.343537 2.897675 19 O 2.109934 3.257661 4.375158 4.644494 5.404757 20 O 3.257705 2.109955 3.946737 4.025372 4.898545 21 C 3.161844 3.161960 4.822316 5.005256 5.825514 22 H 3.563151 3.563517 5.638839 5.653810 6.680457 23 H 4.046423 4.046427 5.375352 5.719948 6.290121 16 17 18 19 20 16 C 0.000000 17 H 1.098723 0.000000 18 H 1.098326 1.746787 0.000000 19 O 3.946751 4.898740 4.024638 0.000000 20 O 4.374900 5.405057 4.642684 2.288103 0.000000 21 C 4.822232 5.825878 5.003954 1.420485 1.420557 22 H 5.638544 6.680422 5.652152 2.074891 2.075027 23 H 5.375553 6.291032 5.719096 2.062515 2.062534 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093570 1.806981 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 0.813330 0.705050 1.467051 2 6 0 1.102374 1.366305 0.287533 3 6 0 -0.755771 0.691703 -0.889890 4 6 0 -0.755831 -0.691701 -0.889983 5 6 0 1.103302 -1.366479 0.286380 6 6 0 0.813959 -0.706383 1.466472 7 1 0 0.369764 1.244145 2.300337 8 1 0 0.963176 2.445222 0.239358 9 1 0 0.964812 -2.445452 0.237373 10 1 0 0.370951 -1.246537 2.299367 11 1 0 -0.450721 -1.346228 -1.694925 12 1 0 -0.450470 1.346235 -1.694761 13 6 0 2.082792 0.779476 -0.706719 14 1 0 1.883508 1.173238 -1.712469 15 1 0 3.087695 1.140242 -0.447471 16 6 0 2.082684 -0.778186 -0.708012 17 1 0 3.087868 -1.139516 -0.450642 18 1 0 1.882119 -1.170298 -1.714164 19 8 0 -1.797055 -1.144003 -0.082998 20 8 0 -1.797285 1.144100 -0.083196 21 6 0 -2.587451 -0.000051 0.207559 22 1 0 -3.494638 -0.000275 -0.422515 23 1 0 -2.855676 0.000041 1.267724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534077 0.9990652 0.9274424 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 649.1464868637 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000021 -0.000107 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586526 A.U. after 7 cycles NFock= 7 Conv=0.92D-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 0.000001642 0.000002455 -0.000001995 2 6 0.000004716 -0.000000622 -0.000001566 3 6 -0.000007671 0.000006899 0.000005105 4 6 0.000005113 0.000016452 -0.000001105 5 6 -0.000002208 0.000000207 0.000005050 6 6 -0.000000880 -0.000003439 -0.000005753 7 1 0.000001136 -0.000000598 -0.000000304 8 1 -0.000000557 -0.000000158 -0.000000161 9 1 0.000000685 0.000000150 -0.000000741 10 1 0.000001934 -0.000000791 0.000000267 11 1 0.000001261 -0.000000062 0.000001308 12 1 -0.000003622 0.000000185 0.000000186 13 6 -0.000002882 0.000000255 -0.000002327 14 1 -0.000001779 -0.000000010 -0.000001419 15 1 0.000000940 -0.000000209 -0.000002313 16 6 0.000000241 0.000002048 0.000000992 17 1 -0.000000274 0.000000102 -0.000000142 18 1 0.000000000 -0.000000060 -0.000001166 19 8 0.000001715 -0.000026123 0.000009045 20 8 0.000004107 -0.000028582 -0.000007709 21 6 -0.000004356 0.000024433 -0.000000150 22 1 -0.000000599 0.000011255 0.000002681 23 1 0.000001339 -0.000003787 0.000002218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028582 RMS 0.000006629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017877 RMS 0.000003445 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 --- -0.03818 0.00042 0.00200 0.00392 0.00539 Eigenvalues --- 0.01343 0.01449 0.01499 0.01616 0.02313 Eigenvalues --- 0.02409 0.02533 0.02780 0.03159 0.03478 Eigenvalues --- 0.03641 0.04083 0.04357 0.04703 0.05110 Eigenvalues --- 0.05202 0.05455 0.06461 0.07217 0.07467 Eigenvalues --- 0.07513 0.07958 0.08549 0.09118 0.09584 Eigenvalues --- 0.10297 0.10310 0.10669 0.11252 0.11810 Eigenvalues --- 0.11870 0.12692 0.14573 0.18645 0.18909 Eigenvalues --- 0.24088 0.25470 0.25844 0.25892 0.28655 Eigenvalues --- 0.29528 0.29896 0.30414 0.31517 0.31903 Eigenvalues --- 0.31916 0.32793 0.34001 0.35267 0.35273 Eigenvalues --- 0.35974 0.36066 0.37680 0.38794 0.39182 Eigenvalues --- 0.41545 0.41609 0.43864 Eigenvectors required to have negative eigenvalues: R4 R10 D34 D36 D40 1 0.56244 0.56124 -0.17512 0.17418 0.15197 D52 R7 D57 D3 D62 1 -0.15123 -0.12249 -0.11850 0.11626 0.11224 RFO step: Lambda0=1.755129375D-11 Lambda=-2.96722418D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054634 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61305 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34806 0.00000 0.00000 0.00049 0.00049 4.34855 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R7 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61425 R8 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R9 2.63220 -0.00002 0.00000 -0.00007 -0.00007 2.63213 R10 4.34864 0.00000 0.00000 -0.00046 -0.00046 4.34818 R11 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R12 2.63205 0.00001 0.00000 0.00007 0.00007 2.63212 R13 2.61306 -0.00001 0.00000 0.00000 0.00000 2.61307 R14 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00001 0.00001 2.94356 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R22 2.68433 0.00002 0.00000 0.00005 0.00005 2.68438 R23 2.68446 -0.00002 0.00000 -0.00005 -0.00005 2.68441 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 A2 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A4 1.69863 0.00000 0.00000 -0.00017 -0.00017 1.69846 A5 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10594 0.00000 0.00000 0.00015 0.00015 2.10609 A7 1.73617 0.00000 0.00000 0.00013 0.00013 1.73630 A8 1.64410 0.00000 0.00000 -0.00023 -0.00023 1.64387 A9 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A10 1.86843 0.00000 0.00000 -0.00009 -0.00009 1.86834 A11 1.54621 0.00000 0.00000 -0.00018 -0.00018 1.54603 A12 1.78468 0.00000 0.00000 0.00016 0.00016 1.78484 A13 2.22084 0.00000 0.00000 0.00006 0.00006 2.22090 A14 1.90159 0.00000 0.00000 -0.00003 -0.00003 1.90156 A15 2.03260 0.00000 0.00000 0.00005 0.00005 2.03265 A16 1.86833 0.00000 0.00000 0.00010 0.00010 1.86842 A17 2.22093 0.00000 0.00000 -0.00005 -0.00005 2.22088 A18 1.90152 0.00000 0.00000 0.00003 0.00003 1.90155 A19 1.54588 0.00000 0.00000 0.00020 0.00020 1.54608 A20 1.78498 0.00000 0.00000 -0.00019 -0.00019 1.78479 A21 2.03268 0.00000 0.00000 -0.00005 -0.00005 2.03264 A22 1.69838 0.00000 0.00000 0.00016 0.00016 1.69854 A23 1.73634 0.00000 0.00000 -0.00013 -0.00013 1.73621 A24 1.64376 0.00000 0.00000 0.00023 0.00023 1.64398 A25 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A26 2.10620 0.00000 0.00000 -0.00015 -0.00015 2.10605 A27 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 A28 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A29 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A30 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 A31 1.92277 0.00000 0.00000 -0.00004 -0.00004 1.92273 A32 1.88591 0.00000 0.00000 0.00007 0.00007 1.88598 A33 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A34 1.83828 0.00000 0.00000 -0.00003 -0.00003 1.83824 A35 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A36 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A38 1.88604 0.00000 0.00000 -0.00008 -0.00008 1.88596 A39 1.92270 0.00000 0.00000 0.00005 0.00005 1.92275 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93666 A42 1.83821 0.00000 0.00000 0.00004 0.00004 1.83825 A43 1.84726 -0.00001 0.00000 -0.00005 -0.00005 1.84721 A44 1.84716 0.00001 0.00000 0.00003 0.00003 1.84719 A45 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A46 1.91789 0.00001 0.00000 0.00004 0.00004 1.91793 A47 1.91224 0.00000 0.00000 -0.00001 -0.00001 1.91222 A48 1.91799 -0.00001 0.00000 -0.00004 -0.00004 1.91795 A49 1.91218 0.00000 0.00000 0.00001 0.00001 1.91219 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 1.15248 0.00000 0.00000 -0.00018 -0.00018 1.15230 D2 2.98736 0.00000 0.00000 -0.00014 -0.00014 2.98722 D3 -0.58108 0.00000 0.00000 0.00016 0.00016 -0.58092 D4 -1.73962 0.00000 0.00000 -0.00012 -0.00012 -1.73974 D5 0.09526 0.00000 0.00000 -0.00008 -0.00008 0.09518 D6 2.81001 0.00000 0.00000 0.00023 0.00023 2.81023 D7 -0.00024 0.00000 0.00000 0.00026 0.00026 0.00002 D8 -2.89315 0.00000 0.00000 0.00019 0.00019 -2.89296 D9 2.89281 0.00000 0.00000 0.00019 0.00019 2.89300 D10 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00003 D11 -0.99596 0.00000 0.00000 -0.00059 -0.00059 -0.99656 D12 3.04039 0.00000 0.00000 -0.00057 -0.00057 3.03982 D13 1.00199 0.00000 0.00000 -0.00059 -0.00059 1.00139 D14 -3.11014 0.00000 0.00000 -0.00057 -0.00057 -3.11071 D15 0.92621 0.00000 0.00000 -0.00054 -0.00054 0.92567 D16 -1.11219 0.00000 0.00000 -0.00056 -0.00056 -1.11276 D17 1.12753 0.00000 0.00000 -0.00051 -0.00051 1.12702 D18 -1.11930 0.00000 0.00000 -0.00049 -0.00049 -1.11979 D19 3.12548 0.00000 0.00000 -0.00051 -0.00051 3.12497 D20 2.72629 0.00000 0.00000 -0.00104 -0.00104 2.72526 D21 -1.55720 0.00000 0.00000 -0.00106 -0.00106 -1.55826 D22 0.55133 0.00000 0.00000 -0.00102 -0.00102 0.55031 D23 0.96215 0.00000 0.00000 -0.00072 -0.00072 0.96143 D24 2.96184 0.00000 0.00000 -0.00074 -0.00074 2.96110 D25 -1.21281 0.00000 0.00000 -0.00071 -0.00071 -1.21352 D26 -0.82975 0.00000 0.00000 -0.00074 -0.00074 -0.83049 D27 1.16994 0.00000 0.00000 -0.00076 -0.00076 1.16917 D28 -3.00471 0.00000 0.00000 -0.00073 -0.00073 -3.00544 D29 -0.00063 0.00000 0.00000 0.00069 0.00069 0.00007 D30 -1.77322 0.00000 0.00000 0.00037 0.00037 -1.77285 D31 1.91744 0.00000 0.00000 0.00053 0.00053 1.91798 D32 1.77246 0.00000 0.00000 0.00040 0.00040 1.77286 D33 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D34 -2.59266 0.00000 0.00000 0.00024 0.00024 -2.59242 D35 -1.91844 0.00000 0.00000 0.00057 0.00057 -1.91787 D36 2.59215 0.00000 0.00000 0.00025 0.00025 2.59240 D37 -0.00036 0.00000 0.00000 0.00041 0.00041 0.00004 D38 -2.16033 0.00000 0.00000 -0.00035 -0.00035 -2.16068 D39 -0.18685 0.00000 0.00000 -0.00039 -0.00039 -0.18723 D40 2.47197 0.00000 0.00000 -0.00023 -0.00023 2.47173 D41 0.99705 0.00000 0.00000 -0.00059 -0.00059 0.99645 D42 3.11117 0.00000 0.00000 -0.00056 -0.00056 3.11060 D43 -1.12660 0.00000 0.00000 -0.00051 -0.00051 -1.12711 D44 -3.03936 0.00000 0.00000 -0.00056 -0.00056 -3.03991 D45 -0.92524 0.00000 0.00000 -0.00052 -0.00052 -0.92576 D46 1.12019 0.00000 0.00000 -0.00047 -0.00047 1.11971 D47 -1.00092 0.00000 0.00000 -0.00058 -0.00058 -1.00149 D48 1.11320 0.00000 0.00000 -0.00054 -0.00054 1.11265 D49 -3.12456 0.00000 0.00000 -0.00049 -0.00049 -3.12506 D50 0.18744 0.00000 0.00000 -0.00027 -0.00027 0.18717 D51 2.16092 0.00000 0.00000 -0.00024 -0.00024 2.16068 D52 -2.47158 0.00000 0.00000 -0.00012 -0.00012 -2.47171 D53 -1.15220 0.00000 0.00000 -0.00019 -0.00019 -1.15239 D54 1.73977 0.00000 0.00000 -0.00012 -0.00012 1.73964 D55 -2.98712 0.00000 0.00000 -0.00013 -0.00013 -2.98725 D56 -0.09515 0.00000 0.00000 -0.00007 -0.00007 -0.09522 D57 0.58085 0.00000 0.00000 0.00014 0.00014 0.58100 D58 -2.81037 0.00000 0.00000 0.00021 0.00021 -2.81016 D59 1.21405 0.00000 0.00000 -0.00071 -0.00071 1.21334 D60 -2.96053 0.00000 0.00000 -0.00076 -0.00076 -2.96129 D61 -0.96088 0.00000 0.00000 -0.00073 -0.00073 -0.96161 D62 -0.54963 0.00000 0.00000 -0.00101 -0.00101 -0.55063 D63 1.55897 0.00000 0.00000 -0.00105 -0.00105 1.55792 D64 -2.72456 0.00000 0.00000 -0.00103 -0.00103 -2.72559 D65 3.00597 0.00000 0.00000 -0.00074 -0.00074 3.00523 D66 -1.16862 0.00000 0.00000 -0.00078 -0.00079 -1.16940 D67 0.83103 0.00000 0.00000 -0.00076 -0.00076 0.83027 D68 -0.00113 0.00000 0.00000 0.00134 0.00134 0.00021 D69 -2.09852 0.00000 0.00000 0.00143 0.00143 -2.09710 D70 2.16614 0.00000 0.00000 0.00140 0.00140 2.16753 D71 -2.16849 0.00000 0.00000 0.00138 0.00138 -2.16710 D72 2.01730 0.00000 0.00000 0.00148 0.00148 2.01878 D73 -0.00122 0.00000 0.00000 0.00144 0.00144 0.00022 D74 2.09612 0.00000 0.00000 0.00142 0.00142 2.09754 D75 -0.00127 0.00000 0.00000 0.00151 0.00151 0.00023 D76 -2.01980 0.00000 0.00000 0.00148 0.00148 -2.01832 D77 -0.30152 0.00000 0.00000 0.00003 0.00003 -0.30149 D78 1.78319 0.00000 0.00000 0.00001 0.00001 1.78320 D79 -2.37611 0.00000 0.00000 0.00003 0.00003 -2.37608 D80 0.30128 0.00000 0.00000 0.00023 0.00023 0.30151 D81 -1.78336 0.00000 0.00000 0.00020 0.00020 -1.78316 D82 2.37591 0.00000 0.00000 0.00021 0.00021 2.37613 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.482723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785016 0.704211 1.529972 2 6 0 1.108009 1.366001 0.359604 3 6 0 -0.716354 0.692734 -0.870730 4 6 0 -0.716466 -0.690666 -0.872103 5 6 0 1.107507 -1.366790 0.356874 6 6 0 0.784743 -0.707226 1.528567 7 1 0 0.318155 1.243107 2.350564 8 1 0 0.970802 2.445022 0.308131 9 1 0 0.969918 -2.445657 0.303242 10 1 0 0.317653 -1.247573 2.348071 11 1 0 -0.388413 -1.344426 -1.668605 12 1 0 -0.388155 1.348037 -1.665899 13 6 0 2.115821 0.779219 -0.606884 14 1 0 1.944730 1.173111 -1.617768 15 1 0 3.113127 1.139889 -0.319670 16 6 0 2.115649 -0.778446 -0.608322 17 1 0 3.112809 -1.139865 -0.321542 18 1 0 1.944697 -1.170428 -1.619970 19 8 0 -1.780558 -1.143691 -0.095879 20 8 0 -1.780341 1.144402 -0.093560 21 6 0 -2.578758 0.000148 0.173116 22 1 0 -3.467470 0.000878 -0.482758 23 1 0 -2.877323 -0.000872 1.225139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.831538 2.301154 0.000000 4 C 3.157546 3.012589 1.383401 0.000000 5 C 2.401917 2.732792 3.012494 2.300958 0.000000 6 C 1.411438 2.401925 3.157499 2.831452 1.382774 7 H 1.087078 2.145435 3.427806 3.898141 3.377786 8 H 2.134908 1.088927 2.703095 3.751316 3.814574 9 H 3.385369 3.814575 3.751162 2.702835 1.088927 10 H 2.167297 3.377786 3.898031 3.427692 2.145449 11 H 3.975518 3.701259 2.212277 1.081404 2.518103 12 H 3.464741 2.518232 1.081403 2.212286 3.701202 13 C 2.518496 1.514628 2.845754 3.201993 2.559469 14 H 3.387192 2.155762 2.805387 3.333413 3.324342 15 H 3.005178 2.129094 3.894682 4.280409 3.280802 16 C 2.922526 2.559468 3.202104 2.845727 1.514629 17 H 3.499620 3.280632 4.280481 3.894643 2.129079 18 H 3.844641 3.324490 3.333756 2.805577 2.155773 19 O 3.555320 3.853548 2.259509 1.392856 2.931839 20 O 3.067683 2.932069 1.392862 2.259521 3.853393 21 C 3.694825 3.936061 2.244512 2.244513 3.935840 22 H 4.757036 4.848519 2.863184 2.863188 4.848290 23 H 3.742031 4.301205 3.089262 3.089263 4.300987 6 7 8 9 10 6 C 0.000000 7 H 2.167298 0.000000 8 H 3.385372 2.458064 0.000000 9 H 2.134913 4.268876 4.890682 0.000000 10 H 1.087077 2.490681 4.268866 2.458085 0.000000 11 H 3.464712 4.832006 4.484960 2.635518 4.079412 12 H 3.975475 4.079443 2.635704 4.484862 4.831906 13 C 2.922574 3.491890 2.218834 3.541363 4.009122 14 H 3.844562 4.289324 2.505071 4.211415 4.922903 15 H 3.499883 3.866868 2.585936 4.223447 4.542191 16 C 2.518468 4.009073 3.541371 2.218838 3.491867 17 H 3.004991 4.541893 4.223281 2.586006 3.866695 18 H 3.387231 4.923000 4.211595 2.505024 4.289356 19 O 3.067587 4.010795 4.540052 3.069125 3.222758 20 O 3.555204 3.222913 3.069488 4.539812 4.010572 21 C 3.694693 3.831230 4.312193 4.311843 3.830983 22 H 4.756906 4.888947 5.128119 5.127742 4.888699 23 H 3.741889 3.609037 4.650954 4.650605 3.608755 11 12 13 14 15 11 H 0.000000 12 H 2.692464 0.000000 13 C 3.450842 2.777582 0.000000 14 H 3.432802 2.339929 1.098321 0.000000 15 H 4.500248 3.756945 1.098724 1.746802 0.000000 16 C 2.777563 3.451005 1.557666 2.203808 2.181351 17 H 3.756991 4.500411 2.181350 2.897321 2.279755 18 H 2.340094 3.433216 2.203804 2.343541 2.897167 19 O 2.109936 3.257677 4.374984 4.643435 5.404903 20 O 3.257682 2.109952 3.946763 4.024945 4.898691 21 C 3.161871 3.161886 4.822284 5.004503 5.825753 22 H 3.563238 3.563263 5.638649 5.652812 6.680434 23 H 4.046426 4.046433 5.375532 5.719489 6.290729 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.098320 1.746808 0.000000 19 O 3.946699 4.898569 4.025058 0.000000 20 O 4.375050 5.404883 4.643735 2.288094 0.000000 21 C 4.822272 5.825654 5.004703 1.420510 1.420529 22 H 5.638646 6.680371 5.653031 2.074943 2.074976 23 H 5.375498 6.290565 5.719649 2.062527 2.062520 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.806983 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 0.813715 0.705809 1.466723 2 6 0 1.102961 1.366412 0.286897 3 6 0 -0.755818 0.691693 -0.889965 4 6 0 -0.755796 -0.691708 -0.889901 5 6 0 1.102724 -1.366380 0.287014 6 6 0 0.813579 -0.705629 1.466789 7 1 0 0.370489 1.245512 2.299795 8 1 0 0.964201 2.445366 0.238258 9 1 0 0.963789 -2.445315 0.238463 10 1 0 0.370227 -1.245169 2.299899 11 1 0 -0.450616 -1.346263 -1.694797 12 1 0 -0.450617 1.346200 -1.694889 13 6 0 2.082744 0.778723 -0.707460 14 1 0 1.882711 1.171547 -1.713435 15 1 0 3.087824 1.139786 -0.449311 16 6 0 2.082725 -0.778944 -0.707279 17 1 0 3.087737 -1.139969 -0.448811 18 1 0 1.882908 -1.171993 -1.713207 19 8 0 -1.797155 -1.144027 -0.083039 20 8 0 -1.797158 1.144067 -0.083099 21 6 0 -2.587463 0.000015 0.207529 22 1 0 -3.494602 -0.000022 -0.422615 23 1 0 -2.855766 0.000059 1.267674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534133 0.9990674 0.9274429 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 649.1470033813 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 0.000000 0.000062 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000600 0.000001155 -0.000003483 2 6 0.000001634 -0.000001023 0.000001022 3 6 -0.000003214 -0.000001340 0.000001309 4 6 0.000001134 0.000006081 -0.000001200 5 6 0.000001371 0.000000133 0.000002729 6 6 0.000001083 -0.000001187 -0.000002742 7 1 0.000001463 -0.000000181 -0.000000146 8 1 -0.000000539 -0.000000214 -0.000000755 9 1 0.000000673 0.000000064 0.000000364 10 1 0.000001433 -0.000000254 -0.000000032 11 1 -0.000000292 0.000000531 0.000000213 12 1 -0.000000223 0.000000790 0.000001922 13 6 -0.000000594 -0.000001917 -0.000001066 14 1 -0.000000474 0.000000123 -0.000001191 15 1 0.000000183 -0.000000230 -0.000001498 16 6 0.000000649 0.000002437 -0.000001139 17 1 -0.000000079 0.000000026 -0.000001889 18 1 -0.000001278 0.000000252 -0.000001105 19 8 -0.000001976 -0.000005544 0.000005197 20 8 0.000002267 -0.000005860 -0.000001893 21 6 -0.000003220 0.000004703 0.000000756 22 1 -0.000000897 0.000002605 0.000002428 23 1 0.000001498 -0.000001150 0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006453 RMS 0.000001081 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 --- -0.03805 0.00061 0.00206 0.00392 0.00536 Eigenvalues --- 0.01343 0.01449 0.01499 0.01615 0.02310 Eigenvalues --- 0.02403 0.02529 0.02762 0.03155 0.03468 Eigenvalues --- 0.03639 0.04084 0.04356 0.04704 0.05086 Eigenvalues --- 0.05202 0.05451 0.06334 0.07216 0.07463 Eigenvalues --- 0.07513 0.07961 0.08549 0.09104 0.09572 Eigenvalues --- 0.10317 0.10337 0.10670 0.11287 0.11810 Eigenvalues --- 0.11870 0.12694 0.14572 0.18648 0.18896 Eigenvalues --- 0.24146 0.25469 0.25855 0.25893 0.28650 Eigenvalues --- 0.29540 0.29896 0.30413 0.31517 0.31899 Eigenvalues --- 0.31916 0.32801 0.34006 0.35267 0.35273 Eigenvalues --- 0.35973 0.36066 0.37709 0.38794 0.39192 Eigenvalues --- 0.41546 0.41612 0.43860 Eigenvectors required to have negative eigenvalues: R4 R10 D34 D36 D40 1 0.56502 0.55892 -0.17617 0.17322 0.15479 D52 R7 D57 D3 D22 1 -0.15197 -0.12212 -0.11758 0.11671 -0.11273 RFO step: Lambda0=1.112526217D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 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 4.34855 0.00000 0.00000 -0.00019 -0.00019 4.34836 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61425 0.00000 0.00000 0.00000 0.00000 2.61424 R8 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R9 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R10 4.34818 0.00000 0.00000 0.00014 0.00014 4.34832 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R12 2.63212 0.00001 0.00000 0.00001 0.00001 2.63213 R13 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.68438 0.00000 0.00000 0.00003 0.00003 2.68440 R23 2.68441 0.00000 0.00000 -0.00002 -0.00002 2.68439 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69846 0.00000 0.00000 0.00003 0.00003 1.69850 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10609 0.00000 0.00000 -0.00003 -0.00003 2.10607 A7 1.73630 0.00000 0.00000 -0.00003 -0.00003 1.73627 A8 1.64387 0.00000 0.00000 0.00007 0.00007 1.64393 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02369 A10 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A11 1.54603 0.00000 0.00000 0.00003 0.00003 1.54606 A12 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78484 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A15 2.03265 0.00000 0.00000 -0.00002 -0.00002 2.03264 A16 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86839 A17 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A18 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A19 1.54608 0.00000 0.00000 -0.00004 -0.00004 1.54604 A20 1.78479 0.00000 0.00000 0.00005 0.00005 1.78484 A21 2.03264 0.00000 0.00000 0.00000 0.00000 2.03263 A22 1.69854 0.00000 0.00000 -0.00004 -0.00004 1.69850 A23 1.73621 0.00000 0.00000 0.00004 0.00004 1.73625 A24 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64393 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 2.10605 0.00000 0.00000 0.00003 0.00003 2.10607 A27 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A28 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A31 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A39 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84722 A44 1.84719 0.00000 0.00000 0.00004 0.00004 1.84722 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87261 A46 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A47 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91220 A48 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A49 1.91219 0.00000 0.00000 0.00002 0.00002 1.91221 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93004 D1 1.15230 0.00000 0.00000 0.00004 0.00004 1.15234 D2 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D3 -0.58092 0.00000 0.00000 -0.00005 -0.00005 -0.58097 D4 -1.73974 0.00000 0.00000 0.00004 0.00004 -1.73971 D5 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D6 2.81023 0.00000 0.00000 -0.00006 -0.00006 2.81018 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89299 D9 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.99656 0.00000 0.00000 0.00007 0.00007 -0.99649 D12 3.03982 0.00000 0.00000 0.00006 0.00006 3.03989 D13 1.00139 0.00000 0.00000 0.00007 0.00007 1.00147 D14 -3.11071 0.00000 0.00000 0.00007 0.00007 -3.11064 D15 0.92567 0.00000 0.00000 0.00007 0.00007 0.92574 D16 -1.11276 0.00000 0.00000 0.00008 0.00008 -1.11268 D17 1.12702 0.00000 0.00000 0.00006 0.00006 1.12708 D18 -1.11979 0.00000 0.00000 0.00005 0.00005 -1.11973 D19 3.12497 0.00000 0.00000 0.00006 0.00006 3.12503 D20 2.72526 0.00000 0.00000 0.00019 0.00019 2.72545 D21 -1.55826 0.00000 0.00000 0.00020 0.00020 -1.55807 D22 0.55031 0.00000 0.00000 0.00019 0.00019 0.55050 D23 0.96143 0.00000 0.00000 0.00011 0.00011 0.96154 D24 2.96110 0.00000 0.00000 0.00012 0.00012 2.96122 D25 -1.21352 0.00000 0.00000 0.00011 0.00011 -1.21341 D26 -0.83049 0.00000 0.00000 0.00012 0.00012 -0.83038 D27 1.16917 0.00000 0.00000 0.00012 0.00012 1.16930 D28 -3.00544 0.00000 0.00000 0.00011 0.00011 -3.00533 D29 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D30 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D31 1.91798 0.00000 0.00000 -0.00004 -0.00004 1.91794 D32 1.77286 0.00000 0.00000 -0.00002 -0.00002 1.77284 D33 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D34 -2.59242 0.00000 0.00000 0.00003 0.00003 -2.59239 D35 -1.91787 0.00000 0.00000 -0.00009 -0.00009 -1.91796 D36 2.59240 0.00000 0.00000 -0.00001 -0.00001 2.59239 D37 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 -2.16068 0.00000 0.00000 0.00007 0.00007 -2.16061 D39 -0.18723 0.00000 0.00000 0.00011 0.00011 -0.18712 D40 2.47173 0.00000 0.00000 0.00005 0.00005 2.47178 D41 0.99645 0.00000 0.00000 0.00007 0.00007 0.99652 D42 3.11060 0.00000 0.00000 0.00007 0.00007 3.11067 D43 -1.12711 0.00000 0.00000 0.00006 0.00006 -1.12705 D44 -3.03991 0.00000 0.00000 0.00006 0.00006 -3.03985 D45 -0.92576 0.00000 0.00000 0.00006 0.00006 -0.92570 D46 1.11971 0.00000 0.00000 0.00005 0.00005 1.11976 D47 -1.00149 0.00000 0.00000 0.00005 0.00005 -1.00144 D48 1.11265 0.00000 0.00000 0.00005 0.00005 1.11270 D49 -3.12506 0.00000 0.00000 0.00004 0.00004 -3.12501 D50 0.18717 0.00000 0.00000 -0.00004 -0.00004 0.18713 D51 2.16068 0.00000 0.00000 -0.00005 -0.00005 2.16062 D52 -2.47171 0.00000 0.00000 -0.00008 -0.00008 -2.47178 D53 -1.15239 0.00000 0.00000 0.00004 0.00004 -1.15235 D54 1.73964 0.00000 0.00000 0.00005 0.00005 1.73970 D55 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D56 -0.09522 0.00000 0.00000 0.00003 0.00003 -0.09519 D57 0.58100 0.00000 0.00000 -0.00004 -0.00004 0.58096 D58 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81019 D59 1.21334 0.00000 0.00000 0.00010 0.00010 1.21344 D60 -2.96129 0.00000 0.00000 0.00011 0.00011 -2.96118 D61 -0.96161 0.00000 0.00000 0.00011 0.00011 -0.96151 D62 -0.55063 0.00000 0.00000 0.00017 0.00017 -0.55046 D63 1.55792 0.00000 0.00000 0.00019 0.00019 1.55811 D64 -2.72559 0.00000 0.00000 0.00018 0.00018 -2.72541 D65 3.00523 0.00000 0.00000 0.00012 0.00012 3.00535 D66 -1.16940 0.00000 0.00000 0.00013 0.00013 -1.16927 D67 0.83027 0.00000 0.00000 0.00013 0.00013 0.83040 D68 0.00021 0.00000 0.00000 -0.00023 -0.00023 -0.00002 D69 -2.09710 0.00000 0.00000 -0.00025 -0.00025 -2.09734 D70 2.16753 0.00000 0.00000 -0.00024 -0.00024 2.16729 D71 -2.16710 0.00000 0.00000 -0.00024 -0.00024 -2.16734 D72 2.01878 0.00000 0.00000 -0.00026 -0.00026 2.01852 D73 0.00022 0.00000 0.00000 -0.00025 -0.00025 -0.00003 D74 2.09754 0.00000 0.00000 -0.00025 -0.00025 2.09729 D75 0.00023 0.00000 0.00000 -0.00026 -0.00026 -0.00003 D76 -2.01832 0.00000 0.00000 -0.00026 -0.00026 -2.01858 D77 -0.30149 0.00000 0.00000 0.00011 0.00011 -0.30137 D78 1.78320 0.00000 0.00000 0.00011 0.00011 1.78331 D79 -2.37608 0.00000 0.00000 0.00011 0.00011 -2.37597 D80 0.30151 0.00000 0.00000 -0.00014 -0.00014 0.30137 D81 -1.78316 0.00000 0.00000 -0.00016 -0.00016 -1.78332 D82 2.37613 0.00000 0.00000 -0.00016 -0.00016 2.37597 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-9.127415D-10 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(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0814 -DE/DX = 0.0 ! ! R9 R(3,20) 1.3929 -DE/DX = 0.0 ! ! R10 R(4,5) 2.301 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(4,19) 1.3929 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5146 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0983 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5418 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1305 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 97.3147 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,13) 120.6703 -DE/DX = 0.0 ! ! A7 A(3,2,8) 99.4827 -DE/DX = 0.0 ! ! A8 A(3,2,13) 94.1866 -DE/DX = 0.0 ! ! A9 A(8,2,13) 115.9485 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.048 -DE/DX = 0.0 ! ! A11 A(2,3,12) 88.581 -DE/DX = 0.0 ! ! A12 A(2,3,20) 102.2638 -DE/DX = 0.0 ! ! A13 A(4,3,12) 127.2482 -DE/DX = 0.0 ! ! A14 A(4,3,20) 108.9514 -DE/DX = 0.0 ! ! A15 A(12,3,20) 116.4625 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.0526 -DE/DX = 0.0 ! ! A17 A(3,4,11) 127.2471 -DE/DX = 0.0 ! ! A18 A(3,4,19) 108.9509 -DE/DX = 0.0 ! ! A19 A(5,4,11) 88.5838 -DE/DX = 0.0 ! ! A20 A(5,4,19) 102.261 -DE/DX = 0.0 ! ! A21 A(11,4,19) 116.4614 -DE/DX = 0.0 ! ! A22 A(4,5,6) 97.3189 -DE/DX = 0.0 ! ! A23 A(4,5,9) 99.4776 -DE/DX = 0.0 ! ! A24 A(4,5,16) 94.1931 -DE/DX = 0.0 ! ! A25 A(6,5,9) 119.0007 -DE/DX = 0.0 ! ! A26 A(6,5,16) 120.6675 -DE/DX = 0.0 ! ! A27 A(9,5,16) 115.9487 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5408 -DE/DX = 0.0 ! ! A29 A(1,6,10) 119.7619 -DE/DX = 0.0 ! ! A30 A(5,6,10) 120.1314 -DE/DX = 0.0 ! ! A31 A(2,13,14) 110.1644 -DE/DX = 0.0 ! ! A32 A(2,13,15) 108.0587 -DE/DX = 0.0 ! ! A33 A(2,13,16) 112.8254 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3235 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9629 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A37 A(5,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(5,16,17) 108.0575 -DE/DX = 0.0 ! ! A39 A(5,16,18) 110.1653 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.184 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9627 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3241 -DE/DX = 0.0 ! ! A43 A(4,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(3,20,21) 105.8361 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8893 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5623 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8907 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5605 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.0217 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.1551 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -33.284 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -99.6799 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.4535 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 161.0144 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -165.7541 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 165.7567 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.0985 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 174.169 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 57.3756 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.2304 -DE/DX = 0.0 ! ! D15 D(8,2,3,12) 53.0371 -DE/DX = 0.0 ! ! D16 D(8,2,3,20) -63.7563 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 64.5734 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -64.1591 -DE/DX = 0.0 ! ! D19 D(13,2,3,20) 179.0475 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 156.1457 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -89.2818 -DE/DX = 0.0 ! ! D22 D(1,2,13,16) 31.5304 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 55.0859 -DE/DX = 0.0 ! ! D24 D(3,2,13,15) 169.6584 -DE/DX = 0.0 ! ! D25 D(3,2,13,16) -69.5294 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) -47.5838 -DE/DX = 0.0 ! ! D27 D(8,2,13,15) 66.9887 -DE/DX = 0.0 ! ! D28 D(8,2,13,16) -172.1991 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -101.5768 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 109.8919 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 101.5772 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.0033 -DE/DX = 0.0 ! ! D34 D(12,3,4,19) -148.5346 -DE/DX = 0.0 ! ! D35 D(20,3,4,5) -109.8857 -DE/DX = 0.0 ! ! D36 D(20,3,4,11) 148.5337 -DE/DX = 0.0 ! ! D37 D(20,3,4,19) 0.0025 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -123.7977 -DE/DX = 0.0 ! ! D39 D(4,3,20,21) -10.7277 -DE/DX = 0.0 ! ! D40 D(12,3,20,21) 141.6198 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 57.0926 -DE/DX = 0.0 ! ! D42 D(3,4,5,9) 178.2245 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) -64.5785 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -174.1741 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) -53.0422 -DE/DX = 0.0 ! ! D46 D(11,4,5,16) 64.1548 -DE/DX = 0.0 ! ! D47 D(19,4,5,6) -57.3814 -DE/DX = 0.0 ! ! D48 D(19,4,5,9) 63.7504 -DE/DX = 0.0 ! ! D49 D(19,4,5,16) -179.0525 -DE/DX = 0.0 ! ! D50 D(3,4,19,21) 10.7241 -DE/DX = 0.0 ! ! D51 D(5,4,19,21) 123.7977 -DE/DX = 0.0 ! ! D52 D(11,4,19,21) -141.6184 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -66.0268 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 99.6743 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -171.157 -DE/DX = 0.0 ! ! D56 D(9,5,6,10) -5.4559 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) 33.2886 -DE/DX = 0.0 ! ! D58 D(16,5,6,10) -161.0103 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) 69.5194 -DE/DX = 0.0 ! ! D60 D(4,5,16,17) -169.6694 -DE/DX = 0.0 ! ! D61 D(4,5,16,18) -55.0964 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) -31.5489 -DE/DX = 0.0 ! ! D63 D(6,5,16,17) 89.2624 -DE/DX = 0.0 ! ! D64 D(6,5,16,18) -156.1646 -DE/DX = 0.0 ! ! D65 D(9,5,16,13) 172.1868 -DE/DX = 0.0 ! ! D66 D(9,5,16,17) -67.0019 -DE/DX = 0.0 ! ! D67 D(9,5,16,18) 47.5711 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0118 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) -120.1548 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) 124.1906 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -124.166 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 115.6674 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 0.0128 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.1799 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) 0.0133 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -115.6413 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) -17.2738 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 102.1698 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -136.1395 -DE/DX = 0.0 ! ! D80 D(3,20,21,19) 17.2751 -DE/DX = 0.0 ! ! D81 D(3,20,21,22) -102.1676 -DE/DX = 0.0 ! ! D82 D(3,20,21,23) 136.142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785016 0.704211 1.529972 2 6 0 1.108009 1.366001 0.359604 3 6 0 -0.716354 0.692734 -0.870730 4 6 0 -0.716466 -0.690666 -0.872103 5 6 0 1.107507 -1.366790 0.356874 6 6 0 0.784743 -0.707226 1.528567 7 1 0 0.318155 1.243107 2.350564 8 1 0 0.970802 2.445022 0.308131 9 1 0 0.969918 -2.445657 0.303242 10 1 0 0.317653 -1.247573 2.348071 11 1 0 -0.388413 -1.344426 -1.668605 12 1 0 -0.388155 1.348037 -1.665899 13 6 0 2.115821 0.779219 -0.606884 14 1 0 1.944730 1.173111 -1.617768 15 1 0 3.113127 1.139889 -0.319670 16 6 0 2.115649 -0.778446 -0.608322 17 1 0 3.112809 -1.139865 -0.321542 18 1 0 1.944697 -1.170428 -1.619970 19 8 0 -1.780558 -1.143691 -0.095879 20 8 0 -1.780341 1.144402 -0.093560 21 6 0 -2.578758 0.000148 0.173116 22 1 0 -3.467470 0.000878 -0.482758 23 1 0 -2.877323 -0.000872 1.225139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.831538 2.301154 0.000000 4 C 3.157546 3.012589 1.383401 0.000000 5 C 2.401917 2.732792 3.012494 2.300958 0.000000 6 C 1.411438 2.401925 3.157499 2.831452 1.382774 7 H 1.087078 2.145435 3.427806 3.898141 3.377786 8 H 2.134908 1.088927 2.703095 3.751316 3.814574 9 H 3.385369 3.814575 3.751162 2.702835 1.088927 10 H 2.167297 3.377786 3.898031 3.427692 2.145449 11 H 3.975518 3.701259 2.212277 1.081404 2.518103 12 H 3.464741 2.518232 1.081403 2.212286 3.701202 13 C 2.518496 1.514628 2.845754 3.201993 2.559469 14 H 3.387192 2.155762 2.805387 3.333413 3.324342 15 H 3.005178 2.129094 3.894682 4.280409 3.280802 16 C 2.922526 2.559468 3.202104 2.845727 1.514629 17 H 3.499620 3.280632 4.280481 3.894643 2.129079 18 H 3.844641 3.324490 3.333756 2.805577 2.155773 19 O 3.555320 3.853548 2.259509 1.392856 2.931839 20 O 3.067683 2.932069 1.392862 2.259521 3.853393 21 C 3.694825 3.936061 2.244512 2.244513 3.935840 22 H 4.757036 4.848519 2.863184 2.863188 4.848290 23 H 3.742031 4.301205 3.089262 3.089263 4.300987 6 7 8 9 10 6 C 0.000000 7 H 2.167298 0.000000 8 H 3.385372 2.458064 0.000000 9 H 2.134913 4.268876 4.890682 0.000000 10 H 1.087077 2.490681 4.268866 2.458085 0.000000 11 H 3.464712 4.832006 4.484960 2.635518 4.079412 12 H 3.975475 4.079443 2.635704 4.484862 4.831906 13 C 2.922574 3.491890 2.218834 3.541363 4.009122 14 H 3.844562 4.289324 2.505071 4.211415 4.922903 15 H 3.499883 3.866868 2.585936 4.223447 4.542191 16 C 2.518468 4.009073 3.541371 2.218838 3.491867 17 H 3.004991 4.541893 4.223281 2.586006 3.866695 18 H 3.387231 4.923000 4.211595 2.505024 4.289356 19 O 3.067587 4.010795 4.540052 3.069125 3.222758 20 O 3.555204 3.222913 3.069488 4.539812 4.010572 21 C 3.694693 3.831230 4.312193 4.311843 3.830983 22 H 4.756906 4.888947 5.128119 5.127742 4.888699 23 H 3.741889 3.609037 4.650954 4.650605 3.608755 11 12 13 14 15 11 H 0.000000 12 H 2.692464 0.000000 13 C 3.450842 2.777582 0.000000 14 H 3.432802 2.339929 1.098321 0.000000 15 H 4.500248 3.756945 1.098724 1.746802 0.000000 16 C 2.777563 3.451005 1.557666 2.203808 2.181351 17 H 3.756991 4.500411 2.181350 2.897321 2.279755 18 H 2.340094 3.433216 2.203804 2.343541 2.897167 19 O 2.109936 3.257677 4.374984 4.643435 5.404903 20 O 3.257682 2.109952 3.946763 4.024945 4.898691 21 C 3.161871 3.161886 4.822284 5.004503 5.825753 22 H 3.563238 3.563263 5.638649 5.652812 6.680434 23 H 4.046426 4.046433 5.375532 5.719489 6.290729 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.098320 1.746808 0.000000 19 O 3.946699 4.898569 4.025058 0.000000 20 O 4.375050 5.404883 4.643735 2.288094 0.000000 21 C 4.822272 5.825654 5.004703 1.420510 1.420529 22 H 5.638646 6.680371 5.653031 2.074943 2.074976 23 H 5.375498 6.290565 5.719649 2.062527 2.062520 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.806983 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 0.813715 0.705809 1.466723 2 6 0 1.102961 1.366412 0.286897 3 6 0 -0.755818 0.691693 -0.889965 4 6 0 -0.755796 -0.691708 -0.889901 5 6 0 1.102724 -1.366380 0.287014 6 6 0 0.813579 -0.705629 1.466789 7 1 0 0.370489 1.245512 2.299795 8 1 0 0.964201 2.445366 0.238258 9 1 0 0.963789 -2.445315 0.238463 10 1 0 0.370227 -1.245169 2.299899 11 1 0 -0.450616 -1.346263 -1.694797 12 1 0 -0.450617 1.346200 -1.694889 13 6 0 2.082744 0.778723 -0.707460 14 1 0 1.882711 1.171547 -1.713435 15 1 0 3.087824 1.139786 -0.449311 16 6 0 2.082725 -0.778944 -0.707279 17 1 0 3.087737 -1.139969 -0.448811 18 1 0 1.882908 -1.171993 -1.713207 19 8 0 -1.797155 -1.144027 -0.083039 20 8 0 -1.797158 1.144067 -0.083099 21 6 0 -2.587463 0.000015 0.207529 22 1 0 -3.494602 -0.000022 -0.422615 23 1 0 -2.855766 0.000059 1.267674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534133 0.9990674 0.9274429 ********************************************************************** 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 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27963 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863714 0.567578 -0.014270 -0.027133 -0.040453 0.513833 2 C 0.567578 4.996716 0.108666 -0.005096 -0.023076 -0.040452 3 C -0.014270 0.108666 4.925822 0.511388 -0.005099 -0.027140 4 C -0.027133 -0.005096 0.511388 4.925834 0.108682 -0.014283 5 C -0.040453 -0.023076 -0.005099 0.108682 4.996762 0.567554 6 C 0.513833 -0.040452 -0.027140 -0.014283 0.567554 4.863765 7 H 0.366953 -0.049076 0.000047 0.000247 0.005863 -0.050071 8 H -0.038390 0.361728 -0.008922 0.000944 0.000197 0.007059 9 H 0.007059 0.000197 0.000945 -0.008927 0.361728 -0.038391 10 H -0.050069 0.005862 0.000247 0.000046 -0.049076 0.366954 11 H 0.001155 0.001566 -0.045550 0.363412 -0.025388 -0.000241 12 H -0.000242 -0.025379 0.363411 -0.045552 0.001566 0.001155 13 C -0.024797 0.371246 -0.016324 -0.008675 -0.035088 -0.030119 14 H 0.003489 -0.037710 -0.005290 0.000464 0.001628 0.000899 15 H -0.005804 -0.034290 0.002106 0.000388 0.002206 0.001826 16 C -0.030115 -0.035093 -0.008677 -0.016336 0.371234 -0.024796 17 H 0.001828 0.002204 0.000388 0.002107 -0.034290 -0.005808 18 H 0.000899 0.001630 0.000464 -0.005287 -0.037707 0.003490 19 O 0.002494 -0.000063 -0.040900 0.232649 -0.020450 0.001624 20 O 0.001624 -0.020440 0.232650 -0.040896 -0.000063 0.002496 21 C 0.002093 0.001062 -0.062514 -0.062517 0.001062 0.002094 22 H 0.000173 -0.000104 0.005053 0.005053 -0.000104 0.000173 23 H -0.000027 0.000223 0.005086 0.005086 0.000223 -0.000027 7 8 9 10 11 12 1 C 0.366953 -0.038390 0.007059 -0.050069 0.001155 -0.000242 2 C -0.049076 0.361728 0.000197 0.005862 0.001566 -0.025379 3 C 0.000047 -0.008922 0.000945 0.000247 -0.045550 0.363411 4 C 0.000247 0.000944 -0.008927 0.000046 0.363412 -0.045552 5 C 0.005863 0.000197 0.361728 -0.049076 -0.025388 0.001566 6 C -0.050071 0.007059 -0.038391 0.366954 -0.000241 0.001155 7 H 0.612035 -0.007911 -0.000146 -0.007056 0.000012 -0.000105 8 H -0.007911 0.610156 -0.000003 -0.000146 -0.000045 0.000007 9 H -0.000146 -0.000003 0.610154 -0.007911 0.000006 -0.000045 10 H -0.007056 -0.000146 -0.007911 0.612031 -0.000105 0.000012 11 H 0.000012 -0.000045 0.000006 -0.000105 0.566953 -0.000241 12 H -0.000105 0.000007 -0.000045 0.000012 -0.000241 0.566945 13 C 0.005622 -0.053192 0.005215 -0.000116 0.000177 -0.002067 14 H -0.000185 -0.001210 -0.000165 0.000016 -0.000511 0.007913 15 H -0.000064 -0.000543 -0.000109 -0.000002 0.000014 -0.000275 16 C -0.000116 0.005215 -0.053190 0.005622 -0.002065 0.000178 17 H -0.000002 -0.000109 -0.000542 -0.000064 -0.000275 0.000014 18 H 0.000016 -0.000165 -0.001212 -0.000185 0.007911 -0.000510 19 O -0.000013 -0.000014 0.000695 0.000455 -0.034867 0.002095 20 O 0.000454 0.000694 -0.000014 -0.000013 0.002095 -0.034865 21 C 0.000109 -0.000074 -0.000074 0.000109 0.005511 0.005511 22 H 0.000002 0.000000 0.000000 0.000002 0.000721 0.000721 23 H 0.000088 0.000003 0.000003 0.000088 -0.000316 -0.000316 13 14 15 16 17 18 1 C -0.024797 0.003489 -0.005804 -0.030115 0.001828 0.000899 2 C 0.371246 -0.037710 -0.034290 -0.035093 0.002204 0.001630 3 C -0.016324 -0.005290 0.002106 -0.008677 0.000388 0.000464 4 C -0.008675 0.000464 0.000388 -0.016336 0.002107 -0.005287 5 C -0.035088 0.001628 0.002206 0.371234 -0.034290 -0.037707 6 C -0.030119 0.000899 0.001826 -0.024796 -0.005808 0.003490 7 H 0.005622 -0.000185 -0.000064 -0.000116 -0.000002 0.000016 8 H -0.053192 -0.001210 -0.000543 0.005215 -0.000109 -0.000165 9 H 0.005215 -0.000165 -0.000109 -0.053190 -0.000542 -0.001212 10 H -0.000116 0.000016 -0.000002 0.005622 -0.000064 -0.000185 11 H 0.000177 -0.000511 0.000014 -0.002065 -0.000275 0.007911 12 H -0.002067 0.007913 -0.000275 0.000178 0.000014 -0.000510 13 C 5.075077 0.356908 0.368641 0.329147 -0.035154 -0.028745 14 H 0.356908 0.625253 -0.043451 -0.028743 0.004712 -0.011487 15 H 0.368641 -0.043451 0.601477 -0.035154 -0.010679 0.004710 16 C 0.329147 -0.028743 -0.035154 5.075084 0.368642 0.356913 17 H -0.035154 0.004712 -0.010679 0.368642 0.601472 -0.043448 18 H -0.028745 -0.011487 0.004710 0.356913 -0.043448 0.625241 19 O 0.000172 -0.000004 -0.000001 0.000367 -0.000024 0.000142 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000001 -0.000004 21 C 0.000003 -0.000011 0.000000 0.000003 0.000000 -0.000011 22 H 0.000003 0.000001 0.000000 0.000003 0.000000 0.000001 23 H -0.000003 -0.000001 0.000000 -0.000003 0.000000 -0.000001 19 20 21 22 23 1 C 0.002494 0.001624 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020440 0.001062 -0.000104 0.000223 3 C -0.040900 0.232650 -0.062514 0.005053 0.005086 4 C 0.232649 -0.040896 -0.062517 0.005053 0.005086 5 C -0.020450 -0.000063 0.001062 -0.000104 0.000223 6 C 0.001624 0.002496 0.002094 0.000173 -0.000027 7 H -0.000013 0.000454 0.000109 0.000002 0.000088 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 10 H 0.000455 -0.000013 0.000109 0.000002 0.000088 11 H -0.034867 0.002095 0.005511 0.000721 -0.000316 12 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H -0.000024 -0.000001 0.000000 0.000000 0.000000 18 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 19 O 8.198875 -0.046016 0.265674 -0.050476 -0.034080 20 O -0.046016 8.198864 0.265666 -0.050471 -0.034079 21 C 0.265674 0.265666 4.653404 0.344924 0.370048 22 H -0.050476 -0.050471 0.344924 0.685959 -0.067645 23 H -0.034080 -0.034079 0.370048 -0.067645 0.603068 Mulliken charges: 1 1 C -0.101591 2 C -0.147900 3 C 0.078414 4 C 0.078403 5 C -0.147911 6 C -0.101596 7 H 0.123299 8 H 0.124721 9 H 0.124727 10 H 0.123299 11 H 0.160069 12 H 0.160069 13 C -0.278298 14 H 0.127344 15 H 0.149024 16 C -0.278291 17 H 0.149028 18 H 0.127345 19 O -0.478333 20 O -0.478336 21 C 0.207923 22 H 0.126012 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C -0.023178 3 C 0.238483 4 C 0.238472 5 C -0.023184 6 C 0.021703 13 C -0.001929 16 C -0.001918 19 O -0.478333 20 O -0.478336 21 C 0.486514 Electronic spatial extent (au): = 1485.1540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0841 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1437 XY= 0.0002 XZ= -2.8241 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0002 XZ= -2.8241 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7694 YYY= 0.0000 ZZZ= -0.9035 XYY= 4.0790 XXY= 0.0001 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0007 YYZ= -2.8065 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8840 YYYY= -453.5198 ZZZZ= -374.8221 XXXY= -0.0009 XXXZ= -18.8591 YYYX= 0.0026 YYYZ= 0.0010 ZZZX= -10.3959 ZZZY= 0.0011 XXYY= -281.2186 XXZZ= -255.2243 YYZZ= -134.5010 XXYZ= -0.0003 YYXZ= -1.1863 ZZXY= 0.0000 N-N= 6.491470033813D+02 E-N=-2.463401771197D+03 KE= 4.958692815761D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C9H12O2|OHC15|23-Ja n-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|C,0.7850155394,0 .7042112642,1.5299715259|C,1.1080085507,1.3660009902,0.3596039897|C,-0 .716354275,0.6927335458,-0.870729708|C,-0.7164657893,-0.6906664128,-0. 8721034005|C,1.1075073848,-1.366789521,0.3568740301|C,0.7847427242,-0. 7072255344,1.5285666367|H,0.3181546698,1.2431068734,2.3505637026|H,0.9 708016439,2.4450222463,0.3081312679|H,0.9699179788,-2.4456568994,0.303 2415798|H,0.3176529128,-1.2475732365,2.3480714453|H,-0.3884127178,-1.3 444255825,-1.6686053186|H,-0.3881547245,1.3480367611,-1.6658993012|C,2 .1158214955,0.7792193144,-0.606884342|H,1.9447299775,1.1731110899,-1.6 177681573|H,3.1131273335,1.1398890771,-0.3196695878|C,2.1156491316,-0. 778446247,-0.6083222977|H,3.1128088756,-1.1398650899,-0.3215416914|H,1 .9446966813,-1.17042843,-1.6199702794|O,-1.7805577818,-1.1436913988,-0 .0958786491|O,-1.7803407843,1.1444017807,-0.0935602416|C,-2.578757525, 0.0001480103,0.1731164841|H,-3.4674699119,0.0008778582,-0.4827582541|H ,-2.8773233899,-0.0008724591,1.2251385664||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.4905865|RMSD=6.050e-009|RMSF=2.033e-006|Dipole=0.06242 43,0.0003991,-0.4248841|Quadrupole=0.4510961,-1.7111634,1.2600673,0.00 21417,-2.1263178,-0.0026858|PG=C01 [X(C9H12O2)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 2 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:19:40 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850155394,0.7042112642,1.5299715259 C,0,1.1080085507,1.3660009902,0.3596039897 C,0,-0.716354275,0.6927335458,-0.870729708 C,0,-0.7164657893,-0.6906664128,-0.8721034005 C,0,1.1075073848,-1.366789521,0.3568740301 C,0,0.7847427242,-0.7072255344,1.5285666367 H,0,0.3181546698,1.2431068734,2.3505637026 H,0,0.9708016439,2.4450222463,0.3081312679 H,0,0.9699179788,-2.4456568994,0.3032415798 H,0,0.3176529128,-1.2475732365,2.3480714453 H,0,-0.3884127178,-1.3444255825,-1.6686053186 H,0,-0.3881547245,1.3480367611,-1.6658993012 C,0,2.1158214955,0.7792193144,-0.606884342 H,0,1.9447299775,1.1731110899,-1.6177681573 H,0,3.1131273335,1.1398890771,-0.3196695878 C,0,2.1156491316,-0.778446247,-0.6083222977 H,0,3.1128088756,-1.1398650899,-0.3215416914 H,0,1.9446966813,-1.17042843,-1.6199702794 O,0,-1.7805577818,-1.1436913988,-0.0958786491 O,0,-1.7803407843,1.1444017807,-0.0935602416 C,0,-2.578757525,0.0001480103,0.1731164841 H,0,-3.4674699119,0.0008778582,-0.4827582541 H,0,-2.8773233899,-0.0008724591,1.2251385664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3834 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0814 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.3929 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.3929 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5146 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5418 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1305 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 97.3147 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0007 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 120.6703 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 99.4827 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 94.1866 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 115.9485 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.048 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 88.581 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 102.2638 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 127.2482 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 108.9514 calculate D2E/DX2 analytically ! ! A15 A(12,3,20) 116.4625 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.0526 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 127.2471 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 108.9509 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 88.5838 calculate D2E/DX2 analytically ! ! A20 A(5,4,19) 102.261 calculate D2E/DX2 analytically ! ! A21 A(11,4,19) 116.4614 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 97.3189 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 99.4776 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 94.1931 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 119.0007 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 120.6675 calculate D2E/DX2 analytically ! ! A27 A(9,5,16) 115.9487 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5408 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 119.7619 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 120.1314 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 110.1644 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 108.0587 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 112.8254 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3235 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9629 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1841 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 112.8255 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 108.0575 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 110.1653 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.184 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9627 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3241 calculate D2E/DX2 analytically ! ! A43 A(4,19,21) 105.8375 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 105.8361 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2924 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8893 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5623 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8907 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5605 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5835 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 66.0217 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.1551 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -33.284 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -99.6799 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 5.4535 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 161.0144 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -165.7541 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 165.7567 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.0985 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 174.169 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 57.3756 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.2304 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,12) 53.0371 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,20) -63.7563 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 64.5734 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) -64.1591 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,20) 179.0475 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 156.1457 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -89.2818 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,16) 31.5304 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) 55.0859 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,15) 169.6584 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,16) -69.5294 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) -47.5838 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,15) 66.9887 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,16) -172.1991 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0037 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -101.5768 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,19) 109.8919 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 101.5772 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) -0.0033 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,19) -148.5346 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,5) -109.8857 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,11) 148.5337 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,19) 0.0025 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,21) -123.7977 calculate D2E/DX2 analytically ! ! D39 D(4,3,20,21) -10.7277 calculate D2E/DX2 analytically ! ! D40 D(12,3,20,21) 141.6198 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 57.0926 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,9) 178.2245 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) -64.5785 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) -174.1741 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) -53.0422 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,16) 64.1548 calculate D2E/DX2 analytically ! ! D47 D(19,4,5,6) -57.3814 calculate D2E/DX2 analytically ! ! D48 D(19,4,5,9) 63.7504 calculate D2E/DX2 analytically ! ! D49 D(19,4,5,16) -179.0525 calculate D2E/DX2 analytically ! ! D50 D(3,4,19,21) 10.7241 calculate D2E/DX2 analytically ! ! D51 D(5,4,19,21) 123.7977 calculate D2E/DX2 analytically ! ! D52 D(11,4,19,21) -141.6184 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -66.0268 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 99.6743 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) -171.157 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,10) -5.4559 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,1) 33.2886 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,10) -161.0103 calculate D2E/DX2 analytically ! ! D59 D(4,5,16,13) 69.5194 calculate D2E/DX2 analytically ! ! D60 D(4,5,16,17) -169.6694 calculate D2E/DX2 analytically ! ! D61 D(4,5,16,18) -55.0964 calculate D2E/DX2 analytically ! ! D62 D(6,5,16,13) -31.5489 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,17) 89.2624 calculate D2E/DX2 analytically ! ! D64 D(6,5,16,18) -156.1646 calculate D2E/DX2 analytically ! ! D65 D(9,5,16,13) 172.1868 calculate D2E/DX2 analytically ! ! D66 D(9,5,16,17) -67.0019 calculate D2E/DX2 analytically ! ! D67 D(9,5,16,18) 47.5711 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,5) 0.0118 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,17) -120.1548 calculate D2E/DX2 analytically ! ! D70 D(2,13,16,18) 124.1906 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -124.166 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 115.6674 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 0.0128 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 120.1799 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) 0.0133 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -115.6413 calculate D2E/DX2 analytically ! ! D77 D(4,19,21,20) -17.2738 calculate D2E/DX2 analytically ! ! D78 D(4,19,21,22) 102.1698 calculate D2E/DX2 analytically ! ! D79 D(4,19,21,23) -136.1395 calculate D2E/DX2 analytically ! ! D80 D(3,20,21,19) 17.2751 calculate D2E/DX2 analytically ! ! D81 D(3,20,21,22) -102.1676 calculate D2E/DX2 analytically ! ! D82 D(3,20,21,23) 136.142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785016 0.704211 1.529972 2 6 0 1.108009 1.366001 0.359604 3 6 0 -0.716354 0.692734 -0.870730 4 6 0 -0.716466 -0.690666 -0.872103 5 6 0 1.107507 -1.366790 0.356874 6 6 0 0.784743 -0.707226 1.528567 7 1 0 0.318155 1.243107 2.350564 8 1 0 0.970802 2.445022 0.308131 9 1 0 0.969918 -2.445657 0.303242 10 1 0 0.317653 -1.247573 2.348071 11 1 0 -0.388413 -1.344426 -1.668605 12 1 0 -0.388155 1.348037 -1.665899 13 6 0 2.115821 0.779219 -0.606884 14 1 0 1.944730 1.173111 -1.617768 15 1 0 3.113127 1.139889 -0.319670 16 6 0 2.115649 -0.778446 -0.608322 17 1 0 3.112809 -1.139865 -0.321542 18 1 0 1.944697 -1.170428 -1.619970 19 8 0 -1.780558 -1.143691 -0.095879 20 8 0 -1.780341 1.144402 -0.093560 21 6 0 -2.578758 0.000148 0.173116 22 1 0 -3.467470 0.000878 -0.482758 23 1 0 -2.877323 -0.000872 1.225139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.831538 2.301154 0.000000 4 C 3.157546 3.012589 1.383401 0.000000 5 C 2.401917 2.732792 3.012494 2.300958 0.000000 6 C 1.411438 2.401925 3.157499 2.831452 1.382774 7 H 1.087078 2.145435 3.427806 3.898141 3.377786 8 H 2.134908 1.088927 2.703095 3.751316 3.814574 9 H 3.385369 3.814575 3.751162 2.702835 1.088927 10 H 2.167297 3.377786 3.898031 3.427692 2.145449 11 H 3.975518 3.701259 2.212277 1.081404 2.518103 12 H 3.464741 2.518232 1.081403 2.212286 3.701202 13 C 2.518496 1.514628 2.845754 3.201993 2.559469 14 H 3.387192 2.155762 2.805387 3.333413 3.324342 15 H 3.005178 2.129094 3.894682 4.280409 3.280802 16 C 2.922526 2.559468 3.202104 2.845727 1.514629 17 H 3.499620 3.280632 4.280481 3.894643 2.129079 18 H 3.844641 3.324490 3.333756 2.805577 2.155773 19 O 3.555320 3.853548 2.259509 1.392856 2.931839 20 O 3.067683 2.932069 1.392862 2.259521 3.853393 21 C 3.694825 3.936061 2.244512 2.244513 3.935840 22 H 4.757036 4.848519 2.863184 2.863188 4.848290 23 H 3.742031 4.301205 3.089262 3.089263 4.300987 6 7 8 9 10 6 C 0.000000 7 H 2.167298 0.000000 8 H 3.385372 2.458064 0.000000 9 H 2.134913 4.268876 4.890682 0.000000 10 H 1.087077 2.490681 4.268866 2.458085 0.000000 11 H 3.464712 4.832006 4.484960 2.635518 4.079412 12 H 3.975475 4.079443 2.635704 4.484862 4.831906 13 C 2.922574 3.491890 2.218834 3.541363 4.009122 14 H 3.844562 4.289324 2.505071 4.211415 4.922903 15 H 3.499883 3.866868 2.585936 4.223447 4.542191 16 C 2.518468 4.009073 3.541371 2.218838 3.491867 17 H 3.004991 4.541893 4.223281 2.586006 3.866695 18 H 3.387231 4.923000 4.211595 2.505024 4.289356 19 O 3.067587 4.010795 4.540052 3.069125 3.222758 20 O 3.555204 3.222913 3.069488 4.539812 4.010572 21 C 3.694693 3.831230 4.312193 4.311843 3.830983 22 H 4.756906 4.888947 5.128119 5.127742 4.888699 23 H 3.741889 3.609037 4.650954 4.650605 3.608755 11 12 13 14 15 11 H 0.000000 12 H 2.692464 0.000000 13 C 3.450842 2.777582 0.000000 14 H 3.432802 2.339929 1.098321 0.000000 15 H 4.500248 3.756945 1.098724 1.746802 0.000000 16 C 2.777563 3.451005 1.557666 2.203808 2.181351 17 H 3.756991 4.500411 2.181350 2.897321 2.279755 18 H 2.340094 3.433216 2.203804 2.343541 2.897167 19 O 2.109936 3.257677 4.374984 4.643435 5.404903 20 O 3.257682 2.109952 3.946763 4.024945 4.898691 21 C 3.161871 3.161886 4.822284 5.004503 5.825753 22 H 3.563238 3.563263 5.638649 5.652812 6.680434 23 H 4.046426 4.046433 5.375532 5.719489 6.290729 16 17 18 19 20 16 C 0.000000 17 H 1.098724 0.000000 18 H 1.098320 1.746808 0.000000 19 O 3.946699 4.898569 4.025058 0.000000 20 O 4.375050 5.404883 4.643735 2.288094 0.000000 21 C 4.822272 5.825654 5.004703 1.420510 1.420529 22 H 5.638646 6.680371 5.653031 2.074943 2.074976 23 H 5.375498 6.290565 5.719649 2.062527 2.062520 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093569 1.806983 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 0.813715 0.705809 1.466723 2 6 0 1.102961 1.366412 0.286897 3 6 0 -0.755818 0.691693 -0.889965 4 6 0 -0.755796 -0.691708 -0.889901 5 6 0 1.102724 -1.366380 0.287014 6 6 0 0.813579 -0.705629 1.466789 7 1 0 0.370489 1.245512 2.299795 8 1 0 0.964201 2.445366 0.238258 9 1 0 0.963789 -2.445315 0.238463 10 1 0 0.370227 -1.245169 2.299899 11 1 0 -0.450616 -1.346263 -1.694797 12 1 0 -0.450617 1.346200 -1.694889 13 6 0 2.082744 0.778723 -0.707460 14 1 0 1.882711 1.171547 -1.713435 15 1 0 3.087824 1.139786 -0.449311 16 6 0 2.082725 -0.778944 -0.707279 17 1 0 3.087737 -1.139969 -0.448811 18 1 0 1.882908 -1.171993 -1.713207 19 8 0 -1.797155 -1.144027 -0.083039 20 8 0 -1.797158 1.144067 -0.083099 21 6 0 -2.587463 0.000015 0.207529 22 1 0 -3.494602 -0.000022 -0.422615 23 1 0 -2.855766 0.000059 1.267674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534133 0.9990674 0.9274429 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 649.1470033813 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\Endo_B3LYP_TST.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.74D-13 9.50D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.29D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58414 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67984 1.73243 1.74684 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18122 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27963 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55040 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80346 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01187 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.567578 -0.014270 -0.027133 -0.040452 0.513833 2 C 0.567578 4.996716 0.108666 -0.005096 -0.023076 -0.040452 3 C -0.014270 0.108666 4.925822 0.511388 -0.005099 -0.027140 4 C -0.027133 -0.005096 0.511388 4.925834 0.108682 -0.014283 5 C -0.040452 -0.023076 -0.005099 0.108682 4.996763 0.567554 6 C 0.513833 -0.040452 -0.027140 -0.014283 0.567554 4.863764 7 H 0.366953 -0.049076 0.000047 0.000247 0.005863 -0.050071 8 H -0.038390 0.361728 -0.008922 0.000944 0.000197 0.007059 9 H 0.007059 0.000197 0.000945 -0.008927 0.361728 -0.038391 10 H -0.050069 0.005862 0.000247 0.000046 -0.049076 0.366954 11 H 0.001155 0.001566 -0.045550 0.363412 -0.025388 -0.000241 12 H -0.000242 -0.025379 0.363411 -0.045552 0.001566 0.001155 13 C -0.024797 0.371246 -0.016324 -0.008675 -0.035088 -0.030119 14 H 0.003489 -0.037710 -0.005290 0.000464 0.001628 0.000899 15 H -0.005804 -0.034290 0.002106 0.000388 0.002206 0.001826 16 C -0.030115 -0.035093 -0.008677 -0.016336 0.371234 -0.024796 17 H 0.001828 0.002204 0.000388 0.002107 -0.034290 -0.005808 18 H 0.000899 0.001630 0.000464 -0.005287 -0.037707 0.003490 19 O 0.002494 -0.000063 -0.040900 0.232649 -0.020450 0.001624 20 O 0.001624 -0.020440 0.232650 -0.040896 -0.000063 0.002496 21 C 0.002093 0.001062 -0.062514 -0.062517 0.001062 0.002094 22 H 0.000173 -0.000104 0.005053 0.005053 -0.000104 0.000173 23 H -0.000027 0.000223 0.005086 0.005086 0.000223 -0.000027 7 8 9 10 11 12 1 C 0.366953 -0.038390 0.007059 -0.050069 0.001155 -0.000242 2 C -0.049076 0.361728 0.000197 0.005862 0.001566 -0.025379 3 C 0.000047 -0.008922 0.000945 0.000247 -0.045550 0.363411 4 C 0.000247 0.000944 -0.008927 0.000046 0.363412 -0.045552 5 C 0.005863 0.000197 0.361728 -0.049076 -0.025388 0.001566 6 C -0.050071 0.007059 -0.038391 0.366954 -0.000241 0.001155 7 H 0.612035 -0.007911 -0.000146 -0.007056 0.000012 -0.000105 8 H -0.007911 0.610156 -0.000003 -0.000146 -0.000045 0.000007 9 H -0.000146 -0.000003 0.610154 -0.007911 0.000006 -0.000045 10 H -0.007056 -0.000146 -0.007911 0.612032 -0.000105 0.000012 11 H 0.000012 -0.000045 0.000006 -0.000105 0.566953 -0.000241 12 H -0.000105 0.000007 -0.000045 0.000012 -0.000241 0.566945 13 C 0.005622 -0.053192 0.005215 -0.000116 0.000177 -0.002067 14 H -0.000185 -0.001210 -0.000165 0.000016 -0.000511 0.007913 15 H -0.000064 -0.000543 -0.000109 -0.000002 0.000014 -0.000275 16 C -0.000116 0.005215 -0.053190 0.005622 -0.002065 0.000178 17 H -0.000002 -0.000109 -0.000542 -0.000064 -0.000275 0.000014 18 H 0.000016 -0.000165 -0.001212 -0.000185 0.007911 -0.000510 19 O -0.000013 -0.000014 0.000695 0.000455 -0.034867 0.002095 20 O 0.000454 0.000694 -0.000014 -0.000013 0.002095 -0.034865 21 C 0.000109 -0.000074 -0.000074 0.000109 0.005511 0.005511 22 H 0.000002 0.000000 0.000000 0.000002 0.000721 0.000721 23 H 0.000088 0.000003 0.000003 0.000088 -0.000316 -0.000316 13 14 15 16 17 18 1 C -0.024797 0.003489 -0.005804 -0.030115 0.001828 0.000899 2 C 0.371246 -0.037710 -0.034290 -0.035093 0.002204 0.001630 3 C -0.016324 -0.005290 0.002106 -0.008677 0.000388 0.000464 4 C -0.008675 0.000464 0.000388 -0.016336 0.002107 -0.005287 5 C -0.035088 0.001628 0.002206 0.371234 -0.034290 -0.037707 6 C -0.030119 0.000899 0.001826 -0.024796 -0.005808 0.003490 7 H 0.005622 -0.000185 -0.000064 -0.000116 -0.000002 0.000016 8 H -0.053192 -0.001210 -0.000543 0.005215 -0.000109 -0.000165 9 H 0.005215 -0.000165 -0.000109 -0.053190 -0.000542 -0.001212 10 H -0.000116 0.000016 -0.000002 0.005622 -0.000064 -0.000185 11 H 0.000177 -0.000511 0.000014 -0.002065 -0.000275 0.007911 12 H -0.002067 0.007913 -0.000275 0.000178 0.000014 -0.000510 13 C 5.075077 0.356908 0.368641 0.329147 -0.035154 -0.028745 14 H 0.356908 0.625253 -0.043451 -0.028743 0.004712 -0.011487 15 H 0.368641 -0.043451 0.601477 -0.035154 -0.010679 0.004710 16 C 0.329147 -0.028743 -0.035154 5.075085 0.368642 0.356913 17 H -0.035154 0.004712 -0.010679 0.368642 0.601472 -0.043448 18 H -0.028745 -0.011487 0.004710 0.356913 -0.043448 0.625241 19 O 0.000172 -0.000004 -0.000001 0.000367 -0.000024 0.000142 20 O 0.000366 0.000142 -0.000024 0.000172 -0.000001 -0.000004 21 C 0.000003 -0.000011 0.000000 0.000003 0.000000 -0.000011 22 H 0.000003 0.000001 0.000000 0.000003 0.000000 0.000001 23 H -0.000003 -0.000001 0.000000 -0.000003 0.000000 -0.000001 19 20 21 22 23 1 C 0.002494 0.001624 0.002093 0.000173 -0.000027 2 C -0.000063 -0.020440 0.001062 -0.000104 0.000223 3 C -0.040900 0.232650 -0.062514 0.005053 0.005086 4 C 0.232649 -0.040896 -0.062517 0.005053 0.005086 5 C -0.020450 -0.000063 0.001062 -0.000104 0.000223 6 C 0.001624 0.002496 0.002094 0.000173 -0.000027 7 H -0.000013 0.000454 0.000109 0.000002 0.000088 8 H -0.000014 0.000694 -0.000074 0.000000 0.000003 9 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 10 H 0.000455 -0.000013 0.000109 0.000002 0.000088 11 H -0.034867 0.002095 0.005511 0.000721 -0.000316 12 H 0.002095 -0.034865 0.005511 0.000721 -0.000316 13 C 0.000172 0.000366 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H -0.000024 -0.000001 0.000000 0.000000 0.000000 18 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 19 O 8.198875 -0.046016 0.265674 -0.050476 -0.034080 20 O -0.046016 8.198864 0.265666 -0.050471 -0.034079 21 C 0.265674 0.265666 4.653404 0.344924 0.370048 22 H -0.050476 -0.050471 0.344924 0.685959 -0.067645 23 H -0.034080 -0.034079 0.370048 -0.067645 0.603068 Mulliken charges: 1 1 C -0.101591 2 C -0.147900 3 C 0.078413 4 C 0.078403 5 C -0.147911 6 C -0.101596 7 H 0.123299 8 H 0.124721 9 H 0.124727 10 H 0.123299 11 H 0.160069 12 H 0.160069 13 C -0.278298 14 H 0.127344 15 H 0.149024 16 C -0.278291 17 H 0.149028 18 H 0.127345 19 O -0.478333 20 O -0.478336 21 C 0.207923 22 H 0.126012 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C -0.023178 3 C 0.238482 4 C 0.238472 5 C -0.023184 6 C 0.021703 13 C -0.001929 16 C -0.001918 19 O -0.478333 20 O -0.478336 21 C 0.486514 APT charges: 1 1 C -0.068012 2 C 0.096338 3 C 0.311545 4 C 0.311531 5 C 0.096373 6 C -0.068085 7 H 0.007986 8 H -0.023349 9 H -0.023341 10 H 0.007988 11 H 0.010286 12 H 0.010276 13 C 0.094289 14 H -0.045913 15 H -0.051916 16 C 0.094288 17 H -0.051918 18 H -0.045912 19 O -0.647125 20 O -0.647130 21 C 0.812940 22 H -0.128397 23 H -0.052739 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060026 2 C 0.072989 3 C 0.321821 4 C 0.321816 5 C 0.073031 6 C -0.060097 13 C -0.003541 16 C -0.003542 19 O -0.647125 20 O -0.647130 21 C 0.631803 Electronic spatial extent (au): = 1485.1540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1437 XY= 0.0002 XZ= -2.8241 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4438 YY= -2.3016 ZZ= 1.8578 XY= 0.0002 XZ= -2.8241 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7694 YYY= 0.0000 ZZZ= -0.9035 XYY= 4.0790 XXY= 0.0001 XXZ= 0.4501 XZZ= -11.0206 YZZ= 0.0007 YYZ= -2.8065 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8840 YYYY= -453.5198 ZZZZ= -374.8221 XXXY= -0.0009 XXXZ= -18.8592 YYYX= 0.0026 YYYZ= 0.0010 ZZZX= -10.3959 ZZZY= 0.0011 XXYY= -281.2186 XXZZ= -255.2243 YYZZ= -134.5010 XXYZ= -0.0003 YYXZ= -1.1863 ZZXY= 0.0000 N-N= 6.491470033813D+02 E-N=-2.463401771632D+03 KE= 4.958692817365D+02 Exact polarizability: 113.354 0.001 96.187 1.770 0.000 95.222 Approx polarizability: 162.472 0.003 176.001 16.889 -0.003 166.127 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9122 -6.3522 -4.7069 -4.5771 -0.0007 -0.0005 Low frequencies --- -0.0002 65.8862 111.1273 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1837819 6.7623338 5.4532141 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9122 65.8757 111.1267 Red. masses -- 7.0576 3.4205 2.2873 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 2 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 3 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 4 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 5 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 6 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 7 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 8 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 9 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 10 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 11 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 12 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 13 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 14 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 15 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 16 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 17 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 18 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8546 162.6247 167.6461 Red. masses -- 4.4021 2.6032 4.6577 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0842 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 2 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 3 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 4 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 5 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 6 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 7 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 9 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 10 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 11 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 12 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 13 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 14 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 15 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 16 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 17 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 18 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5553 264.5652 391.1433 Red. masses -- 4.1725 4.1080 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7800 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 2 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 4 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 5 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 6 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 7 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 8 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 9 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 10 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 11 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 12 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 13 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 14 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 15 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 16 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 17 1 0.02 0.21 0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 18 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5298 549.2848 582.5734 Red. masses -- 3.2827 5.4810 3.8356 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0234 0.0082 1.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.08 -0.07 0.18 0.20 -0.12 0.03 -0.03 2 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 0.07 0.03 0.04 3 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 4 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 5 6 0.09 -0.02 0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 6 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 0.12 0.03 0.02 7 1 0.52 0.08 0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 8 1 0.04 0.00 0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 9 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 10 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 0.28 0.00 0.09 11 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 12 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 13 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 14 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 15 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 16 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 17 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 18 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 19 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 20 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3776 700.9893 744.6174 Red. masses -- 5.4915 1.1696 6.5793 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4053 19.8455 1.5316 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 2 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 3 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 4 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 5 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 6 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 7 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 8 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 9 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 10 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 11 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 12 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 13 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 14 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 15 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 17 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 18 1 0.08 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1932 817.5823 818.3748 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4374 0.9557 26.6079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 2 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 4 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 5 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 6 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 7 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 8 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 9 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 10 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 11 1 0.38 -0.18 0.33 0.01 0.02 0.04 -0.40 0.20 -0.48 12 1 0.38 0.18 0.33 -0.01 0.02 -0.04 0.40 0.20 0.48 13 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 14 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 16 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 17 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 18 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 19 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 20 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5952 849.3873 866.8298 Red. masses -- 1.9910 1.6200 3.8480 Frc consts -- 0.8230 0.6886 1.7035 IR Inten -- 0.6359 1.7946 11.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 2 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 4 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 5 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 6 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 7 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 8 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 9 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 10 1 -0.09 0.02 0.05 0.26 0.01 0.19 0.14 -0.01 0.05 11 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 12 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 13 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 14 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 15 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 16 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 17 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 18 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8649 961.4566 961.7353 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1786 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 4 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 5 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 6 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 7 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 8 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 9 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 10 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 -0.53 0.12 -0.32 11 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.03 0.01 0.01 12 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 13 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 14 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 15 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 16 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 17 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 18 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 972.1274 1008.1337 1016.8969 Red. masses -- 3.5433 1.7772 5.8217 Frc consts -- 1.9729 1.0642 3.5469 IR Inten -- 62.0257 6.3569 2.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 2 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 3 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 4 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 5 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 6 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 7 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 8 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 9 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 10 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 11 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 12 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 13 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 15 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 16 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 17 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 18 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9434 1051.8551 1072.3418 Red. masses -- 2.8539 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6103 5.3944 82.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 4 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 5 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 6 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 7 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 8 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 9 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 10 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 11 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 12 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 13 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 14 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 15 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 16 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 17 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 18 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2110 1111.3716 1163.9664 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0758 1.2708 1.2020 IR Inten -- 1.4119 4.7893 9.4457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.13 0.00 0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 4 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 5 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 7 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 8 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 9 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 10 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 11 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 12 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 13 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 14 1 0.03 0.03 -0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 15 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 16 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 17 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 18 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 19 8 -0.12 0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6593 1191.3267 1198.8542 Red. masses -- 1.1790 1.1627 1.9781 Frc consts -- 0.9798 0.9723 1.6751 IR Inten -- 65.2525 0.0073 235.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 4 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 5 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 6 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 7 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 8 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 9 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 10 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 11 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 12 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 13 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 15 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 16 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 18 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5832 1233.9254 1290.5938 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3211 4.8121 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 3 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 4 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 10 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 11 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 12 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 13 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 17 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 18 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.0132 1324.0167 1370.2912 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8570 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 4 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 7 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 8 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 9 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 10 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 11 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 12 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 13 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 14 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 15 1 -0.02 0.06 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 16 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 17 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 18 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1420 1459.6416 1461.2522 Red. masses -- 1.5824 1.3463 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7881 5.4393 58.7496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 3 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 4 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 5 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 8 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 9 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 10 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 11 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 12 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 13 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 14 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 15 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 16 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 17 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 18 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5646 1518.1596 1539.0044 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7001 0.8049 9.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 2 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 5 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 6 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 7 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 8 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 9 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 10 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 11 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 12 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 13 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 14 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 15 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 16 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 17 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 18 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9701 1573.4654 1613.1445 Red. masses -- 2.6950 1.2343 3.8025 Frc consts -- 3.9088 1.8005 5.8299 IR Inten -- 18.6341 1.2008 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.22 2 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 3 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 4 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 5 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 6 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.21 7 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 9 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 10 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 11 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 12 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 13 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 14 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 15 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 16 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 17 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 18 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7131 3016.5027 3032.3305 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.7004 36.2132 76.5019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 14 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 15 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 16 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 17 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 18 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4217 3058.2870 3111.4867 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7260 54.7748 40.9681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 14 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 15 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 16 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 17 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 18 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3527 3163.3302 3182.8044 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0048 2.4062 29.6854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 6 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 7 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 -0.26 0.31 0.49 8 1 -0.08 0.62 -0.03 -0.09 0.67 -0.03 -0.04 0.31 -0.02 9 1 0.09 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 10 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 0.26 0.31 -0.49 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6366 3240.2307 3259.6129 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9027 IR Inten -- 25.2846 0.3586 8.2286 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 12 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.891121806.425851945.93251 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00001 Z 0.02684 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99907 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38772 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.89 189.71 233.98 241.21 (Kelvin) 334.59 380.65 562.77 759.00 790.30 838.19 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.11 1222.08 1247.17 1332.11 1383.32 1383.72 1398.67 1450.48 1463.09 1474.66 1513.38 1542.86 1554.18 1599.01 1674.69 1708.77 1714.05 1724.88 1744.63 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.86 2320.95 4268.43 4340.07 4362.84 4364.41 4400.19 4476.73 4547.04 4551.32 4579.34 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133050D-72 -72.875985 -167.803156 Total V=0 0.126394D+17 16.101728 37.075598 Vib (Bot) 0.279773D-86 -86.553195 -199.296096 Vib (Bot) 1 0.313249D+01 0.495889 1.141827 Vib (Bot) 2 0.184260D+01 0.265432 0.611180 Vib (Bot) 3 0.154541D+01 0.189045 0.435292 Vib (Bot) 4 0.124213D+01 0.094167 0.216828 Vib (Bot) 5 0.120301D+01 0.080269 0.184826 Vib (Bot) 6 0.845981D+00 -0.072640 -0.167259 Vib (Bot) 7 0.732494D+00 -0.135196 -0.311300 Vib (Bot) 8 0.458615D+00 -0.338552 -0.779544 Vib (Bot) 9 0.303863D+00 -0.517322 -1.191179 Vib (Bot) 10 0.285900D+00 -0.543787 -1.252115 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250633D+00 -0.600962 -1.383767 Vib (V=0) 0.265777D+03 2.424518 5.582658 Vib (V=0) 1 0.367214D+01 0.564919 1.300775 Vib (V=0) 2 0.240924D+01 0.381880 0.879311 Vib (V=0) 3 0.212429D+01 0.327213 0.753436 Vib (V=0) 4 0.183899D+01 0.264579 0.609216 Vib (V=0) 5 0.180278D+01 0.255942 0.589329 Vib (V=0) 6 0.148269D+01 0.171051 0.393859 Vib (V=0) 7 0.138688D+01 0.142037 0.327053 Vib (V=0) 8 0.117847D+01 0.071320 0.164221 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645106D+06 5.809631 13.377169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000591 0.000001122 -0.000003464 2 6 0.000001654 -0.000001034 0.000001014 3 6 -0.000003174 -0.000001389 0.000001299 4 6 0.000001094 0.000006020 -0.000001190 5 6 0.000001341 0.000000127 0.000002769 6 6 0.000001068 -0.000001202 -0.000002762 7 1 0.000001462 -0.000000173 -0.000000143 8 1 -0.000000543 -0.000000193 -0.000000755 9 1 0.000000679 0.000000087 0.000000362 10 1 0.000001444 -0.000000238 -0.000000054 11 1 -0.000000294 0.000000551 0.000000230 12 1 -0.000000218 0.000000817 0.000001893 13 6 -0.000000596 -0.000001922 -0.000001052 14 1 -0.000000478 0.000000129 -0.000001202 15 1 0.000000183 -0.000000228 -0.000001498 16 6 0.000000648 0.000002436 -0.000001161 17 1 -0.000000076 0.000000027 -0.000001888 18 1 -0.000001274 0.000000257 -0.000001094 19 8 -0.000001923 -0.000005525 0.000005166 20 8 0.000002208 -0.000005824 -0.000001854 21 6 -0.000003213 0.000004686 0.000000771 22 1 -0.000000901 0.000002610 0.000002420 23 1 0.000001498 -0.000001142 0.000002191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006020 RMS 0.000002023 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006400 RMS 0.000001076 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R10 R4 D36 D34 D52 1 0.56946 0.56942 0.17307 -0.17307 -0.15255 D40 D57 D3 D62 D22 1 0.15253 -0.12041 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 82.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007763 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 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R8 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R9 2.63213 0.00000 0.00000 0.00000 0.00000 2.63212 R10 4.34818 0.00000 0.00000 0.00014 0.00014 4.34832 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R12 2.63212 0.00001 0.00000 0.00001 0.00001 2.63212 R13 2.61307 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 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 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R22 2.68438 0.00000 0.00000 0.00002 0.00002 2.68440 R23 2.68441 0.00000 0.00000 -0.00001 -0.00001 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A7 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A8 1.64387 0.00000 0.00000 0.00007 0.00007 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A11 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A12 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A13 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A14 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A15 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A16 1.86842 0.00000 0.00000 -0.00004 -0.00004 1.86838 A17 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A18 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A19 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A20 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A21 2.03264 0.00000 0.00000 0.00001 0.00001 2.03264 A22 1.69854 0.00000 0.00000 -0.00004 -0.00004 1.69849 A23 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A24 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64394 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A27 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A28 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A29 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A30 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A31 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A39 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A40 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A41 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A42 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A43 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A44 1.84719 0.00000 0.00000 0.00002 0.00002 1.84721 A45 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A46 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A47 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A48 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A49 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 1.15230 0.00000 0.00000 0.00005 0.00005 1.15234 D2 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D3 -0.58092 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D4 -1.73974 0.00000 0.00000 0.00005 0.00005 -1.73970 D5 0.09518 0.00000 0.00000 0.00002 0.00002 0.09520 D6 2.81023 0.00000 0.00000 -0.00005 -0.00005 2.81018 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D9 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -0.99656 0.00000 0.00000 0.00005 0.00005 -0.99651 D12 3.03982 0.00000 0.00000 0.00004 0.00004 3.03987 D13 1.00139 0.00000 0.00000 0.00005 0.00005 1.00145 D14 -3.11071 0.00000 0.00000 0.00005 0.00005 -3.11066 D15 0.92567 0.00000 0.00000 0.00005 0.00005 0.92572 D16 -1.11276 0.00000 0.00000 0.00006 0.00006 -1.11270 D17 1.12702 0.00000 0.00000 0.00004 0.00004 1.12706 D18 -1.11979 0.00000 0.00000 0.00004 0.00004 -1.11975 D19 3.12497 0.00000 0.00000 0.00005 0.00005 3.12502 D20 2.72526 0.00000 0.00000 0.00017 0.00017 2.72542 D21 -1.55826 0.00000 0.00000 0.00017 0.00017 -1.55809 D22 0.55031 0.00000 0.00000 0.00017 0.00017 0.55048 D23 0.96143 0.00000 0.00000 0.00010 0.00010 0.96153 D24 2.96110 0.00000 0.00000 0.00010 0.00010 2.96120 D25 -1.21352 0.00000 0.00000 0.00009 0.00009 -1.21342 D26 -0.83049 0.00000 0.00000 0.00010 0.00010 -0.83039 D27 1.16917 0.00000 0.00000 0.00011 0.00011 1.16928 D28 -3.00544 0.00000 0.00000 0.00010 0.00010 -3.00534 D29 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00000 D30 -1.77285 0.00000 0.00000 0.00000 0.00000 -1.77285 D31 1.91798 0.00000 0.00000 -0.00003 -0.00003 1.91794 D32 1.77286 0.00000 0.00000 -0.00001 -0.00001 1.77285 D33 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D34 -2.59242 0.00000 0.00000 0.00002 0.00002 -2.59239 D35 -1.91787 0.00000 0.00000 -0.00007 -0.00007 -1.91794 D36 2.59240 0.00000 0.00000 -0.00001 -0.00001 2.59240 D37 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D38 -2.16068 0.00000 0.00000 0.00002 0.00002 -2.16065 D39 -0.18723 0.00000 0.00000 0.00007 0.00007 -0.18717 D40 2.47173 0.00000 0.00000 0.00001 0.00001 2.47174 D41 0.99645 0.00000 0.00000 0.00006 0.00006 0.99651 D42 3.11060 0.00000 0.00000 0.00005 0.00005 3.11066 D43 -1.12711 0.00000 0.00000 0.00005 0.00005 -1.12706 D44 -3.03991 0.00000 0.00000 0.00004 0.00004 -3.03987 D45 -0.92576 0.00000 0.00000 0.00004 0.00004 -0.92572 D46 1.11971 0.00000 0.00000 0.00004 0.00004 1.11975 D47 -1.00149 0.00000 0.00000 0.00005 0.00005 -1.00145 D48 1.11265 0.00000 0.00000 0.00004 0.00004 1.11270 D49 -3.12506 0.00000 0.00000 0.00004 0.00004 -3.12502 D50 0.18717 0.00000 0.00000 0.00000 0.00000 0.18717 D51 2.16068 0.00000 0.00000 -0.00003 -0.00003 2.16065 D52 -2.47171 0.00000 0.00000 -0.00003 -0.00003 -2.47174 D53 -1.15239 0.00000 0.00000 0.00004 0.00004 -1.15234 D54 1.73964 0.00000 0.00000 0.00005 0.00005 1.73970 D55 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D56 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D57 0.58100 0.00000 0.00000 -0.00003 -0.00003 0.58096 D58 -2.81016 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D59 1.21334 0.00000 0.00000 0.00008 0.00008 1.21342 D60 -2.96129 0.00000 0.00000 0.00009 0.00009 -2.96120 D61 -0.96161 0.00000 0.00000 0.00009 0.00009 -0.96153 D62 -0.55063 0.00000 0.00000 0.00016 0.00016 -0.55048 D63 1.55792 0.00000 0.00000 0.00017 0.00017 1.55809 D64 -2.72559 0.00000 0.00000 0.00016 0.00016 -2.72543 D65 3.00523 0.00000 0.00000 0.00011 0.00011 3.00534 D66 -1.16940 0.00000 0.00000 0.00012 0.00012 -1.16928 D67 0.83027 0.00000 0.00000 0.00012 0.00012 0.83039 D68 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D69 -2.09710 0.00000 0.00000 -0.00022 -0.00022 -2.09732 D70 2.16753 0.00000 0.00000 -0.00022 -0.00022 2.16732 D71 -2.16710 0.00000 0.00000 -0.00021 -0.00021 -2.16732 D72 2.01878 0.00000 0.00000 -0.00023 -0.00023 2.01855 D73 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D74 2.09754 0.00000 0.00000 -0.00022 -0.00022 2.09732 D75 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D76 -2.01832 0.00000 0.00000 -0.00023 -0.00023 -2.01855 D77 -0.30149 0.00000 0.00000 0.00005 0.00005 -0.30144 D78 1.78320 0.00000 0.00000 0.00005 0.00005 1.78325 D79 -2.37608 0.00000 0.00000 0.00005 0.00005 -2.37604 D80 0.30151 0.00000 0.00000 -0.00007 -0.00007 0.30144 D81 -1.78316 0.00000 0.00000 -0.00009 -0.00009 -1.78325 D82 2.37613 0.00000 0.00000 -0.00009 -0.00009 2.37604 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-8.045293D-10 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(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0814 -DE/DX = 0.0 ! ! R9 R(3,20) 1.3929 -DE/DX = 0.0 ! ! R10 R(4,5) 2.301 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(4,19) 1.3929 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5146 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0871 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0983 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5418 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1305 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7619 -DE/DX = 0.0 ! ! A4 A(1,2,3) 97.3147 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.0007 -DE/DX = 0.0 ! ! A6 A(1,2,13) 120.6703 -DE/DX = 0.0 ! ! A7 A(3,2,8) 99.4827 -DE/DX = 0.0 ! ! A8 A(3,2,13) 94.1866 -DE/DX = 0.0 ! ! A9 A(8,2,13) 115.9485 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.048 -DE/DX = 0.0 ! ! A11 A(2,3,12) 88.581 -DE/DX = 0.0 ! ! A12 A(2,3,20) 102.2638 -DE/DX = 0.0 ! ! A13 A(4,3,12) 127.2482 -DE/DX = 0.0 ! ! A14 A(4,3,20) 108.9514 -DE/DX = 0.0 ! ! A15 A(12,3,20) 116.4625 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.0526 -DE/DX = 0.0 ! ! A17 A(3,4,11) 127.2471 -DE/DX = 0.0 ! ! A18 A(3,4,19) 108.9509 -DE/DX = 0.0 ! ! A19 A(5,4,11) 88.5838 -DE/DX = 0.0 ! ! A20 A(5,4,19) 102.261 -DE/DX = 0.0 ! ! A21 A(11,4,19) 116.4614 -DE/DX = 0.0 ! ! A22 A(4,5,6) 97.3189 -DE/DX = 0.0 ! ! A23 A(4,5,9) 99.4776 -DE/DX = 0.0 ! ! A24 A(4,5,16) 94.1931 -DE/DX = 0.0 ! ! A25 A(6,5,9) 119.0007 -DE/DX = 0.0 ! ! A26 A(6,5,16) 120.6675 -DE/DX = 0.0 ! ! A27 A(9,5,16) 115.9487 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5408 -DE/DX = 0.0 ! ! A29 A(1,6,10) 119.7619 -DE/DX = 0.0 ! ! A30 A(5,6,10) 120.1314 -DE/DX = 0.0 ! ! A31 A(2,13,14) 110.1644 -DE/DX = 0.0 ! ! A32 A(2,13,15) 108.0587 -DE/DX = 0.0 ! ! A33 A(2,13,16) 112.8254 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3235 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9629 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A37 A(5,16,13) 112.8255 -DE/DX = 0.0 ! ! A38 A(5,16,17) 108.0575 -DE/DX = 0.0 ! ! A39 A(5,16,18) 110.1653 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.184 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9627 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3241 -DE/DX = 0.0 ! ! A43 A(4,19,21) 105.8375 -DE/DX = 0.0 ! ! A44 A(3,20,21) 105.8361 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2924 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8893 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5623 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8907 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5605 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5835 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 66.0217 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.1551 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -33.284 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -99.6799 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 5.4535 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 161.0144 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -165.7541 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 165.7567 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.0985 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 174.169 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 57.3756 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.2304 -DE/DX = 0.0 ! ! D15 D(8,2,3,12) 53.0371 -DE/DX = 0.0 ! ! D16 D(8,2,3,20) -63.7563 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 64.5734 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -64.1591 -DE/DX = 0.0 ! ! D19 D(13,2,3,20) 179.0475 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 156.1457 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -89.2818 -DE/DX = 0.0 ! ! D22 D(1,2,13,16) 31.5304 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 55.0859 -DE/DX = 0.0 ! ! D24 D(3,2,13,15) 169.6584 -DE/DX = 0.0 ! ! D25 D(3,2,13,16) -69.5294 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) -47.5838 -DE/DX = 0.0 ! ! D27 D(8,2,13,15) 66.9887 -DE/DX = 0.0 ! ! D28 D(8,2,13,16) -172.1991 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0037 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -101.5768 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 109.8919 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 101.5772 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.0033 -DE/DX = 0.0 ! ! D34 D(12,3,4,19) -148.5346 -DE/DX = 0.0 ! ! D35 D(20,3,4,5) -109.8857 -DE/DX = 0.0 ! ! D36 D(20,3,4,11) 148.5337 -DE/DX = 0.0 ! ! D37 D(20,3,4,19) 0.0025 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -123.7977 -DE/DX = 0.0 ! ! D39 D(4,3,20,21) -10.7277 -DE/DX = 0.0 ! ! D40 D(12,3,20,21) 141.6198 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 57.0926 -DE/DX = 0.0 ! ! D42 D(3,4,5,9) 178.2245 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) -64.5785 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) -174.1741 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) -53.0422 -DE/DX = 0.0 ! ! D46 D(11,4,5,16) 64.1548 -DE/DX = 0.0 ! ! D47 D(19,4,5,6) -57.3814 -DE/DX = 0.0 ! ! D48 D(19,4,5,9) 63.7504 -DE/DX = 0.0 ! ! D49 D(19,4,5,16) -179.0525 -DE/DX = 0.0 ! ! D50 D(3,4,19,21) 10.7241 -DE/DX = 0.0 ! ! D51 D(5,4,19,21) 123.7977 -DE/DX = 0.0 ! ! D52 D(11,4,19,21) -141.6184 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -66.0268 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 99.6743 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -171.157 -DE/DX = 0.0 ! ! D56 D(9,5,6,10) -5.4559 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) 33.2886 -DE/DX = 0.0 ! ! D58 D(16,5,6,10) -161.0103 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) 69.5194 -DE/DX = 0.0 ! ! D60 D(4,5,16,17) -169.6694 -DE/DX = 0.0 ! ! D61 D(4,5,16,18) -55.0964 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) -31.5489 -DE/DX = 0.0 ! ! D63 D(6,5,16,17) 89.2624 -DE/DX = 0.0 ! ! D64 D(6,5,16,18) -156.1646 -DE/DX = 0.0 ! ! D65 D(9,5,16,13) 172.1868 -DE/DX = 0.0 ! ! D66 D(9,5,16,17) -67.0019 -DE/DX = 0.0 ! ! D67 D(9,5,16,18) 47.5711 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0118 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) -120.1548 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) 124.1906 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -124.166 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 115.6674 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 0.0128 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.1799 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) 0.0133 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -115.6413 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) -17.2738 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 102.1698 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -136.1395 -DE/DX = 0.0 ! ! D80 D(3,20,21,19) 17.2751 -DE/DX = 0.0 ! ! D81 D(3,20,21,22) -102.1676 -DE/DX = 0.0 ! ! 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WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 42 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:01:41 2018.